Suporte (GridUNESP)

h1. Revistas

# L.G.M. de Macedo and A.R. de Souza, *_Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO_*, Journal of Computational and Theoretical Nanoscience, 8, 38-42 (2011). DOI: http://dx.doi.org/10.1166/jctn.2011.1655

# M.C. Gomes, D.M.G. Leite, J.R. Sambrano, J.H. D. da Silva and A. R. de Souza, *_Thermodynamic and electronic study of Ga1-xMnxN Films. A theoretical study_*, Surface Science, 605, 1431-1437 (2011). DOI: http://dx.doi.org/10.1016/j.susc.2011.05.007

# N. L. Marana, J. Sambrano and A. R. de Souza, *_Propriedades eletrônicas, estruturais e constantes elásticas do ZnO_*, Química Nova (Impresso), 33, 810-815 (2010), DOI: http://dx.doi.org/10.1590/S0100-40422010000400009 

# A.C. Gigante, D.J.C. Gomes, L.S. Lima, F.J. Caires, O. Treu-Filho and M. Ionashiro, *_Synthesis, thermal properties and spectroscopic study of solid mandelate of light trivalent lanthanides_*, Zhermochimica Acta, 536, 6-14 (2012). DOI: http://dx.doi.org/10.1016/j.tca.2012.02.019

# F.J. Caires, L.S. Lima, C.T. Carvalho, A. B. Siqueira, Oswaldo Treu-Filho and M. Ionashiro, *_Thermal and spectroscopic data to investigate the oxamic acid, sodium oxamate and its compounds with some bivalent transition metal ions_*, J Therm Anal Calorim, DOI: http://dx.doi.org/10.1007/s10973-011-1835-8

# R.P. Simões, P.A. Venegas and D.F. Mello, *_Role of Interstitial Pinning in the Dynamical Phases of Vortices in Superconducting Films_*, J Supercond Nov Magn (2013) 26:2277–2279, DOI: http://dx.doi.org/10.1007/s10948-012-1532-2

# E.F. Oliveira, J. C. Roldao, B. Milián-Medina, F.C. Lavarda and J. Gierschner, *_Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series, Chemical Physics Letters*_, Volume 645, February 2016, Pages 169–173

# F.J. Caires, L. S. Lima, D. J. C. Gomes, A.C. Gigante, O. Treu-Filho and M. Ionashiro, *_Thermal and spectroscopic studies of solid oxamate of light trivalent lanthanides_*, Journal of Thermal Analysis and Calorimetry (2013) 111:349–355, DOI: http://dx.doi.org/10.1007/s10973-012-2220-y

# D.A. Galico, B. B. Holanda, G. L. Perpetuo, E. Schnitzler, O. Treu-Filho, G. Bannach, *_Thermal and spectroscopic studies on solid Ketoprofen of lighter trivalent lanthanides_*, Journal of Thermal Analysis and Calorimetry (2012) 108:371–379 DOI: http://dx.doi.org/10.1007/s10973-011-1866-1

# P.R. Costa, M.L. Acencio and N. Lemke, *_A machine learning approach for genome-wide prediction of morbid and druggable human genes based on systems-level data_*, BMC Genomics. 2010 Dec 22;11 Suppl 5:S9. DOI: http://dx.doi.org/10.1186/1471-2164-11-S5-S9.

# Lemke, N. and Campbell, Ian A., *_Stretched-exponential behavior and random walks on diluted hypercubic lattices_*, Physical Review E, 84, 4 Part 1 (2011). DOI: http://dx.doi.org/10.1103/PhysRevE.84.041126

# T.C. Lourenco, J. M. Batista Jr, M. Furlan, Y. He, L. A. Nafie, C. C. Santana and Q. B.Cass, *_Albendazole sulfoxide enantiomers: Preparative chiral separation and absolute stereochemistry_*, Journal of Chromatography A, 1230 (2012) 61–65, DOI: http://dx.doi.org/10.1016/j.chroma.2012.01.070

# M.L. Acencio and N. Lemke; *_Towards the prediction of essential genes by integration of network topology, cellular localization and biological process information_*, Biomedcentral, 10, 290 (2009). [fonte: http://www.biomedcentral.com/1471-2105/10/290] 

# F.A. Garcia, P.A. Venegas, P.G. Pagliuso, C. Rettori, Z. Fisk, P. Schlottmann, and S. B. Oseroff, *_Thermally activated exchange narrowing of the Gd3+ ESR fine structure in a single crystal of Ce1-xGdxFe4P12 (x≈0.001) skutterudite_*, Physical Review B, 84, 125116 (2011). [fonte: http://prb.aps.org/abstract/PRB/v84/i12/e125116]

# E.D. Leonel and Carl P. Dettmann, *_Recurrence of particles in static and time varying oval billiards_*, Physics Letters A, 03, 056 (2012). DOI: http://dx.doi.org/10.1016/j.physleta.2012.03.056

# E.D. Leonel and D.F M. Oliveira, *_Parameter-space for a dissipative Fermi-Ulam model_*, Physical Review E, 13, 123012 (2011). DOI: http://dx.doi.org/10.1088/1367-2630/13/12/123012

# S.J.S. Franchi, A.V.G. Netto, A.E. Mauro, O. Treu-Filho, R.C.G. Frem, E. T. de Almeida, C. Torres and S. C. Lemos, *_Synthesis, characterization, thermal studies, and DFT calculations on Pd(II) complexes containing N-methylbenzylamine_*, J Therm Anal Calorim (2011) 106:391–397, DOI: http://dx.doi.org/10.1007/s10973-011-1494-9

# E.D. Leonel, D.R. da Costa and C.P. Dettmann, *_Scaling invariance for the escape of particles from a periodically corrugated waveguide_*, Physics Letters, 376, 421-425 (2012), DOI: http://dx.doi.org/10.1016/j.physleta.2011.11.027

# D.F.T. de Sousa, R.N.C. Filho and E.D. Leonel, *_A dissipative Fermi Ulam model with two nonlinearities: boundary crisis and the parameter-space_* . Journal of Physics A. Physica A 392 (2013) 1762–1769, DOI: http://dx.doi.org/10.1016/j.physa.2012.12.021

# D.F.M. Oliveira, M. Robnik and E. D. Leonel, *_Statistical properties of a dissipative kicked system: Critical exponents and scaling invariance_*, Physics Letters, 376, 723-728 (2012). DOI: http://dx.doi.org/10.1016/j.physleta.2011.12.031

# D.F.M. Oliveira, M. Robnik, and E.D. Leonel, *_Shrimp-shape domains in a dissipative kicked rotator_*, Chaos, 21, 043122 (2011).Chaos. DOI: http://dx.doi.org/10.1063/1.3657917.

# A. Batagin-Neto, E. Bronze-Uhle, D. Fernandes, I. Fratoddi, I. Venditti, F. Decker, E. Bodo, M. V. Russo and C. Graeff, *_Optical Behavior of Conjugated Pt-Containing Polymetallaynes Exposed to Gamma-Ray Radiation Doses_*, Journal of Physical Chemistry B, 115, 8047-8053 (2011). DOI: http://dx.doi.org/10.1021/jp200831z. Epub 2011 Jun 9.

# E.S. Bronze-Uhle, A. Batagin-Neto, F.C. Lavarda, and C.F.O. Graeff, *_Ionizing radiation induced degradation of poly (2-methoxy-5-(2’-ethyl-hexyloxy) -1,4-phenylene vinylene) in solution_*,J. Appl. Phys. 110, 073510 (2011); DOI: http://dx.doi.org/10.1063/1.3644946

# L.G. Felippe, J. M. Batista Jr., D. C. Baldoqui, I. R. Nascimento, M. J. Kato, V. S. Bolzani and M. Furlan, *_Structure and absolute configuration of a segnan from Peperomia blanda_*, Phytochemistry Letters, 4, 245-249 (2011). DOI: http://dx.doi.org/10.1016/j.phytol.2011.04.007

# E.F. de Oliveira and F.C. Lavarda, *_Conformation Structure of Conjugated Polymer P3HT in Solution_*, Physicæ Proceedings (2012). DOI: http://dx.doi.org/10.5196/physicae.proceedings.XIYRM.4

# L.G. Felippe, J.M.B. Junior, D.C. Baldoqui, I.R. Nascimento, M.J. Kato, Y. He, L.A. Nafie and M. Furlan, *_VCD to determine absolute configuration of natural product molecules: secolignans from Peperomia blanda_*, Org. Biomol. Chem., (2012), Accepted Manuscript, DOI: http://dx.doi.org/10.1039/C2OB25109D

# M.R. Silva, D.R. da Costa and E. D. Leonel., *_Characterization of multiple reflections and phase space properties for a periodically corrugated waveguide_*, Journal of Physics A: Mathematical and Theoretical, 45, 26 (2012).[fonte: http://www.producao.usp.br/handle/BDPI/40884]

# D. Carvalho, S. Schönwald, G. Dellagustin, E. de Santa-Helena, N. Lemke and G. Gerhardt, *_Sleep Spindle Frequency Modulation (Chirp) in Obstructive Sleep Apnea (P04.025)_*, G1 Clinical Neurophysiology, April 25, 2012; 78(Meeting Abstracts 1): P04.025, DOI: http://dx.doi.org/10.1212/WNL.78.1_MeetingAbstracts.P04.025Neurology

# T. Botari and E.D. Leonel, *_A one-dimensional Fermi accelerator model with moving wall described by a nonlinear van der Pol oscillator_*, Phys. Rev. E 87, 012904 – Published 7 January 2013, DOI: http://dx.doi.org/10.1103/PhysRevE.87.012904

# D.F. Tavaresa, E. D. Leonel and R.N. Costa Filho, *_Non-uniform drag force on the Fermi accelerator model_*, Physica A, 06, 44 (2012). DOI: http://dx.doi.org/10.1016/j.physa.2012.06.044

# Canedo, C., Haddad, C.F.B., *_Phylogenetic relationships within anuran clade Terrarana, with emphasis on the placement of Brazilian Atlantic rainforest frogs genus Ischnocnema (Anura:Brachycephalidae)_*, Molecular Phylogenetics and Evolution (2012), DOI: http://dx.doi.org/10.1016/j.ympev.2012.07.016

# S.V. Schönwald, D.Z. Carvalho, E. L de S. Helena, N. Lemke and Günther J L Gerhardt, *_Topography-specific spindle frequency changes in Obstructive Sleep Apnea_*, BMC Neuroscience, 13:89, DOI: http://dx.doi.org/10.1186/1471-2202-13-89

# A.L.P. Livorati, T. Kroetz, C.P. Dettmann, I.L. Caldas and E.D. Leonel, *_Stickiness in a bouncer model: A slowing mechanism for Fermi acceleration_*, Phyiscal Review E, vol. 86, pp. 036203, 2012, DOI: http://dx.doi.org/10.1103/PhysRevE.86.036203

# William F. Porto, Valéria A. Souza, Diego O. Nolasco, Octávio L. Franco, *_In silico identification of novel hevein-like peptide precursors_*, Peptides, Volume 38, Issue 1, November 2012, Pages 127-136, ISSN 0196-9781, http://dx.doi.org/10.1016/j.peptides.2012.07.025. (http://www.sciencedirect.com/science/article/pii/S0196978112003269)*

# Diego F.M. Oliveira and E. D. Leonel, *_Dynamical properties for the problem of a particle in an electric field of wave packet: Low velocity and relativistic approach_*, Physics Letters A (November 2012), DOI: http://dx.doi.org/10.1016/j.physleta.2012.10.052 

# L.G. Verga, M.M. Bonilha, M. Carlone, P.A. Venegas, *_Critical Currents and Melting Temperature of a Two-dimensional Vortex Lattice with Periodic Pinning_*, (Submitted on 7 Nov 2012), http://arXiv:1211.1561 [cond-mat.supr-con]

# A. Batagin-Neto, E.F. Oliveira, C.F.O. Graeff & F.C. Lavarda, *_Modelling polymers with side chains: MEH-PPV and P3HT_*, 12 Oct 2012, DOI: http://dx.doi.org/10.1080/08927022.2012.724174

# C.P. Dettmann and E.D. Leonel, *_Periodic volume fluctuations with infinite horizon: Intermittency enhanced Fermi acceleration_*, (Submitted on 21 Dec 2012), http://arxiv.org/abs/1212.5482v1

# A.L.P. Livorati, A. Loskutov and E. D. Leonel, *_A peculiar Maxwell’s Demon observed in a time-dependent stadium-like billiard_*, Physica A: Statistical Mechanics and its Applications, Volume 391, Issue 20, 15 October 2012, Pages 4756–4762, DOI: http://dx.doi.org/10.1016/j.physa.2012.05.002

# J.A de Oliveira and E. D. Leonel, *_Dissipation and its consequences in the scaling exponents for a family of two-dimensional mappings_*, 2012 J. Phys. A: Math. Theor. 45 165101, DOI: http://dx.doi.org/10.1088/1751-8113/45/16/165101

# D.G. Ladeira and E.D.Leonel, *_Scaling investigation for the dynamics of charged particles in an electric field accelerator_*, Chaos: An Interdisciplinary Journal of Nonlinear Science, 22, 043148 (2012); DOI: http://dx.doi.org/10.1063/1.4772997

# D.F.M. Oliveira and E. D. Leonel, *_Some dynamical properties of a classical dissipative bouncing ball model with two nonlinearities_*, Original Research Article, Physica A: Statistical Mechanics and its Applications, In Press, Accepted Manuscript, Available online 3 January 2013, DOI: http://dx.doi.org/10.1016/j.physa.2012.12.021

# Oliveira, E. F. d., Camilo-Jr, A., Silva-Filho, L. C. d. and Lavarda, F. C. (2013), *_Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)_*, J. Polym. Sci. B Polym. Phys., DOI: http://dx.doi.org/10.1002/polb.23274

# N.H. Morgon, *_Estudo teórico das transições eletrônicas usando métodos simples e sofisticados_*, Quím. Nova vol.36 no.4 São Paulo 2013, DOI: http://dx.doi.org/10.1590/S0100-40422013000400019 

# R.P. Simões, P.A. Venegas and D.F. Mello, *_The Effects of Pinning on Critical Currents of Superconducting Films_*, J Supercond Nov Magn (2013) 26:2281–2284, DOI: http://dx.doi.org/10.1007/s10948-012-1427-2

# J.A. de Oliveira, E. R. Papesso and E. D. Leonel, *_Relaxation to Fixed Points in the Logistic and Cubic Maps: Analytical and Numerical Investigation_*, Entropy 2013, 15, 4310-4318; DOI: http://dx.doi.org/10.3390/e15104310

# J. Cota, L.C. Oliveira, A.R.L. Damásio, A.P. Citadini, Z.B. Hoffmam, T.M. Alvarez, C.A. Codima, V.B.P. Leite, G. Pastore, M. de Oliveira-Neto, M.T. Murakami, R. Ruller, and F.M. Squina, *_Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations_*, Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, Elsevier, DOI: http://dx.doi.org/10.1016/j.bbapap.2013.02.030

# A.R. Albuquerque, J. Maul, E. Longo, I.M.G. Santos, and J.R. Sambrano, *_Hydrostatic and [001] Uniaxial Pressure on Anatase TiO by Periodic B3LYP-D_* *_Calculations_*, J. Phys. Chem. C, DOI: http://dx.doi.org/10.1021/jp311572y, Publication Date (Web): 20 Mar 2013

# S.J. de Carvalho and D.L. Zago Caetano, *_Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions_*, J. Chem. Phys. 138, 244909 (2013); DOI: http://dx.doi.org/10.1063/1.4811842

# G.L. Perpetuo, D. A. Galico, R. A. Fugita, R. A. E. Castro, M. E. S. Eusebio, O. Treu-Filho, A. C. M. Silva and G. Bannach, *_Thermal behavior of some antihistamines_*, J Therm Anal Calorim (2013) 111:2019–2028, DOI: http://dx.doi.org/10.1007/s10973-012-2247-0

# A.C. Ferraretto, R. S. Nunes, J. M. Luiz, F. J. Caires, O. Treu-Filho, and M. Ionashiro, *_Synthesis, characterization, thermal behavior, and DFT calculation of solid 1,4-bis(3-carboxy-3-oxo-prop-1-enyl) benzene of some trivalent lanthanides_*, J Therm Anal Calorim, DOI: http://dx.doi.org/10.1007/s10973-014-4016-8

# M. Fasciotti, P. M. Lalli, G. Heerdt, R. A. Steffen, Y. E. Corilo, G. F. de Sá, R. J. Daroda, F. de A. M. Reis, N. H. Morgon, R. C. L. Pereira, M. N. Eberlin and C. F. Klitzke, *_Structure-drift time relationships in ion mobility mass spectrometry_*,DOI: http://dx.doi.org/10.1007/s12127-013-0129-1, Published online: 20 March 2013

# V.G. Contessoto, D. T. Lima, R .J. Oliveira, A. T. Bruni, J. Chahine, V. B. P. Leite, *_Analyzing the effect of homogeneous frustration in protein folding_*, DOI: http://dx.doi.org/10.1002/prot.24309, ‘Accepted Article’, March 13, 2013

# J.A. de Oliveira, C.P. Dettmann, D.R. da Costa and E. D. Leonel, *_Scaling invariance of the diffusion coefficient in a family of two-dimensional Hamiltonian mappings_*,DOI: http://dx.doi.org/10.1103/PhysRevE.87.062904 Received 23 October 2012; revised 5 December 2012; published 10 June 2013

# D.F. Tavares, A.D. Araujo, E. D. Leonel, R.N. Costa Filho, *_Dynamical properties for a mixed Fermi accelerator model_*, Physica A: Statistical Mechanics and its Applications, Available online 24 May 2013, DOI: http://dx.doi.org/10.1016/j.physa.2013.05.027

# D.R. da Costa, I. L. Caldas, E. D. Leonel, *_Dynamical properties for an ensemble of classical particles moving in a driven potential well with different time perturbation_*, Physics Letters A, Volume 377, Issues 31–33, 30 October 2013, Pages 1814–1821, DOI: http://dx.doi.org/10.1016/j.physleta.2013.05.050

# E.F. Oliveira, F. C. Lavarda, *_Structure of P3HT in the solid state_*, Journal of Polymer Science Part B: Polymer Physics, 2013 DOI: http://dx.doi.org/10.1002/polb.23338

# J.A. de Oliveira and E. D. Leonel, *_A rescaling of the phase space for Hamiltonian map: Applications on the Kepler map and mappings with diverging angles in the limit of vanishing action_*, Applied Mathematics and Computation, Volume 221, 15 September 2013, Pages 32–39 DOI: http://dx.doi.org/10.1016/j.amc.2013.06.045

# F.J. Caires, A. C. Gigante, D. J. C. Gomes, O. Treu-Filho, M. Ionashiro, *_Synthesis, thermal behaviour and spectroscopic study of trivalent lanthanide and yttrium(III) α-hydroxyisobutyrates, in solid state_*,Thermochimica Acta, Available online 11 July 2013, In Press, Accepted Manuscript, DOI: http://dx.doi.org/10.1016/j.tca.2013.06.034

# D.A. Gálico, G. L. Perpétuo, R.A. E. Castro, O. Treu-Filho, A. O. Legendre, M. S. Galhiane, G. Bannach, *_Thermoanalytical study of nimesulide and their recrystallization products obtained from solutions of several alcohols_*, Received: 7 March 2013 / Accepted: 10 June 2013, Journal of Thermal Analysis and Calorimetry, DOI: http://dx.doi.org/10.1007/s10973-013-3294-x

# A.C. Gigante, F.J. Caires, D.J.C. Gomes, L.S. Lima, O. Treu-Filho, M. Pivatto, M. Ionashiro, *_Spectroscopic study and thermal behavior of trivalent lanthanides and yttrium (III) chelates of EDTA using TG-DSC, FTIR, and TG-DSC coupled to FTIR_*,Received: 21 February 2013 / Accepted: 6 June 2013, Journal of Thermal Analysis and Calorimetry, DOI: http://dx.doi.org/10.1007/s10973-013-3284-z

# D.Z. Carvalho, Günther J.L. Gerhardt, G. Dellagustin, E.L. de Santa-Helena, N. Lemke, A. Z. Segal, S. V. Schönwald, *_Loss of sleep spindle frequency deceleration in Obstructive Sleep Apnea_*, Clinical Neurophysiology, Available online 27 July 2013, ISSN 1388-2457, DOI: http://dx.doi.org/10.1016/j.clinph.2013.07.005.

# de Mendonça M.R., Rizzi L.G., Contessoto V., Leite V.B., Alves N.A., *_Inferring a Weighted Elastic Network from Partial Unfolding with Coarse-grained Simulations_*, Proteins: Structure, Function, and Bioinformatics, Accepted Article, DOI: http://dx.doi.org/10.1002/prot.24381

# da Costa, D. R., C. P. Dettmann, and E. D. Leonel., *_Circular, Elliptic and Oval Billiards in a Gravitational Field_*, arXiv preprint arXiv:1308.0362 (2013). http://arxiv.org/pdf/1308.0362.pdf

# da Costa, Diogo Ricardo, Mário R. Silva, and E. D. Leonel. *_Escape Beam Statistics and dynamical Properties for a Periodically Corrugated Waveguide._*, Communications in Nonlinear Science and Numerical Simulation (2013), DOI: http://dx.doi.org/10.1016/j.cnsns.2013.08.009

# Barra, Carolina V., et al. *_Synthesis, Cytotoxic Activity and DNA Interaction of Pd (II) Complexes Bearing N’-methyl-3, 5-dimethyl-1-thiocarbamoylpyrazole._* Polyhedron (2013). DOI: http://dx.doi.org/10.1016/j.poly.2013.08.040

# C.P. Dettmann and E. D. Leonel, *_Periodic Compression of an Adiabatic Gas: Intermittency-enhanced Fermi acceleration_*, EPL (Europhysics Letters), 2013, 103 40003, DOI: http://dx.doi.org/10.1209/0295-5075/103/40003

# R.S. Borges, J. Batista Jr, R.B. Viana, A.C. Baetas, E. Orestes, M.A. Andrade, K.M. Honório and A.B.F. da Silva, *_Understanding the Molecular Aspects of Tetrahydrocannabinol and Cannabidiol as Antioxidants_*, Molecules 2013, 18, 12663-12674; DOI: http://dx.doi.org/10.3390/molecules181012663

# A. L. P. Livorati, M. S. Palmero, C. P. Dettmann, I. L. Caldas and E. D. Leonel, *_Separation of particles leading to decay and unlimited growth of energy in a driven stadium-like billiard_*, Submitted on 14 Oct, 2013, http://arxiv.org/abs/1310.3615v1 

# D.A. Gálico, B.B.C. Holanda, R. B. Guerra, A. O. Legendre, D. Rinaldo, O. Treu-Filho, G. Bannach, *_Thermal and Spectroscopic Studies on Solid Ibuprofen Complexes of Lighter Trivalent Lanthanides_*, Accepted Manuscript 05 Nov, 2013, DOI: http://dx.doi.org/10.1016/j.tca.2013.11.005

# Batagin-Neto, Augusto; S. Bronze-Uhle, Erika; V. G. Vismara, Marcus; P. Assis, Andrei; A. Castro, Fernando; Geiger, Thomas; C. Lavarda, Francisco; F. O. Graeff, Carlos, *_Gamma-Ray Dosimetric Properties of Conjugated Polymers in Solution_*, Current Physical Chemistry, Volume 3, Number 4, December 2013, pp. 431-440(10), DOI; http://dx.doi.org/10.2174/18779468113036660026

# A.L.P. Livorati, O. Georgiou, C.P. Dettmann and E.D. Leonel, *_Escape through a Time-dependent Hole in the Doubling Map_*, 25 December, 2013, arxiv http://arxiv.org/abs/1312.7030v1

# A. Alves, F. de Campos, M. Dias, J.M.H. da Silva, *_Searching for Elko Dark Matter Spinors at the CERN LHC_*, High Energy Physics - Phenomenology (hep-ph), Submitted on 6 Jan 2014, arxiv: http://arxiv.org/abs/1401.1127v1

# R.B. Viana, A. R. Guimarães, A. R. de Souza, A. B. F. da Silva, *_Molecular Properties of the PCO Radical: Heat of Formation and the Isomerization Pathways_*, Journal of Molecular Modeling, 2014 Feb;20(2):2074. DOI: http://dx.doi.org/10.1007/s00894-014-2074-2. Epub 2014 Feb 8.

# E.D. Leonel, A. L. P. Livorati, A. M. Cespedes, *_A Theoretical Characterization of Scaling Properties in a Bouncing Ball System_*,Physica A: Statistical Mechanics and its Applications, Available online 28 February 2014, DOI: http://dx.doi.org/10.1016/j.physa.2014.02.053

# W.F.Porto, D.O. Nolasco, O.L. Franco, *_Native and Recombinant Pg-AMP1 Show Different Antibacterial Activity Spectrum but Similar Folding Behavior_*, Peptides, Available online 26 February 2014, DOI: http://dx.doi.org/10.1016/j.peptides.2014.02.010

# E de S. Candido, G. da R. Fernandes, S. A. de Alencar, Marlon Henrique e Silva Cardoso, S. M. de F. Lima, V. de J. Miranda, W. F. Porto, D. O. Nolasco, N. G. de Oliveira-Junior, A. E. A de D. Barbosa, R. E. Pogue, T. M. B. Rezende, S. C. Dias, O. L. Franco, *_Shedding Some Light over the Floral Metabolism by Arum Lily (Zantedeschia aethiopica) Spathe De Novo Transcriptome Assembly_*, Plos One, March 2014, Vol.9, Issue 3, e90487 Published: March 10, 2014, DOI: http://dx.doi.org/10.1371/journal.pone.0090487

# D.J.C. Gomes, F.J. Caires, R.C. Silva, O. Treu-Filho, M. Ionashiro, *_Synthesis, characterization, thermal and spectroscopic studies of solid glycolate of light trivalent lanthanides, except promethium_*, Thermochimica Acta, In Press, Accepted Manuscript, Available online 30 March 2014, DOI: http://dx.doi.org/10.1016/j.tca.2014.03.032

# A.R. Albuquerque, A. Bruix, I.M.G. Santos, J.R. Sambrano, and F. Illas, *_A DFT Study on Ce-doped Anatase TiO: Nature of Ce and Ti Centers Triggered by Oxygen Vacancy Formation_*, J. Phys. Chem. C, Just Accepted Manuscript, Publication Date (Web): 10 Apr 2014, DOI: http://dx.doi.org/10.1021/jp501757f 

# D.R. da Costa, I. L. Caldas, E. D. Leonel, *_Phase space properties and chaotic transport for a particle moving in a time dependent step potential well_*, Applied Mathematics and Computation, Volume 236, 1 June 2014, Pages 215–228, DOI: http://dx.doi.org/10.1016/j.amc.2014.03.021

# Hoffmam, Zaira B. ; Oliveira, Leandro C. ; Cota, Junio ; Alvarex, Thabata M. ; Diogo, José A. ; Oliveira Neto, Mario ; Citadini, Ana Paula S. ; Leite, Vitor B. P. ; Squina, Fabio M. ; Murakami, Mario T. ; Ruller, Roberto. *_Characterization of a Hexameric Exo-Acting GH51 α-l-Arabinofuranosidase from the Mesophilic Bacillus subtilis*, DOI: http://dx.doi.org/10.1007/s12033-013-9677-1 .

# R.M. Ferreira, M. Motta, A. Batagin-Neto, C. F. de O. Graeff, P. N. Lisboa-Filho, F. C. Lavarda, *_Theoretical Investigation of Geometric Configurations and Vibrational Spectra in Citric Acid Complexes_*, Received: April 15, 2013; Revised: March 22, 2014, Mat. Res. vol.17 no.3 São Carlos May/June 2014 Epub May 09, 2014, DOI: http://dx.doi.org/10.1590/S1516-14392014005000056 

# A. Batagin-Neto, A. P. Assis, J. F. Lima, C. J. Magon, L. Yan, M. Shao, B. Hu, and C. F.O. Graeff, *_Light Induced Structural Change in Iridium Complexes Studied by Electron Spin Resonance_*, J. Phys. Chem. A, Just Accepted Manuscript, Publication Date (Web): May 8, 2014, DOI: http://dx.doi.org/10.1021/jp503831p

# E.D. Leonel and A. L.P. Livorati, *_Thermodynamics of a bouncer model: a simplified one-dimensional gas_*, Preprint submitted to Communications in Nonlinear Science and Numerical Simulation, May 9, 2014, http://arxiv.org/abs/1405.2030v1

# Í.P. Carusoa, W. Vilegasc, F.P. de Souzaa, M.A. Fosseya, M.L. Cornélio, *_Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays_*, Journal of Pharmaceutical and Biomedical Analysis, Available online 22 May 2014, DOI: http://dx.doi.org/10.1016/j.jpba.2014.05.015

# Vega-Teijido, M. Angel, S.E.C. Maluf, C.R. Bonturi, J.R. Sambrano, and O.N. Ventura. *_Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1, 2, 4-thiadiazole derivatives_*, Journal of Molecular Modeling 20, no. 6 (2014): 1-14., DOI: http://dx.doi.org/10.1007/s00894-014-2254-0

# S.J. de Carvalho, R. M. and A.G. Cherstvy. *_Critical adsorption of polyelectrolytes onto charged Janus nanospheres_*, Phys. Chem. Chem. Phys., 2014, Advance Article, DOI: http://dx.doi.org/10.1039/C4CP02207F

# D.R. da Costa, C.P. Dettmann, E.D. Leonel, *_Transport and dynamical properties for a bouncing ball model with regular and stochastic perturbations_*, Communications in Nonlinear Science and Numerical Simulation (2014), DOI: http://dx.doi.org/10.1016/j.cnsns.2014.06.046

# A.R. Albuquerque, I. M. G. Santos e Júlio R. Sambrano, *_Propriedades Estruturais e Eletrônicas de Nanofilmes de Tio2 Anatase: Cálculos B3lyp-D em Sistemas Periódicos Bidimensionais_*, Quim. Nova, Vol. XY, No. 00, 1-6, 200_, Recebido em 23/01/2014; aceito em 14/05/2014; publicado na web em 15/07/2014, http://quimicanova.sbq.org.br/imagebank/pdf/AR14055.pdf

# R.B. Viana and A.B.F. da Silva, *_The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties_*, J Mol Model (2014) 20:2372, Received: 3 April 2014, Accepted: 29 June 2014, DOI: http://dx.doi.org/10.1007/s00894-014-2372-8

# R.B. Viana, A.R. de Souza, B.S. Lima-Neto and A.B.F. da Silva, *_On the stability of the RuCl2(triphenylphosphine)2(amine) complexes: ligand substituent effects of cyclic and acyclic amines_*, Accepted Manuscript, Polyhedron, Received 3 April 2014, Accepted 9 July 2014, DOI: http://dx.doi.org/10.1016/j.poly.2014.07.028

# T. A. D. Colman, D. J. C. Gomes, F. J. Caires, O. Treu Filho, R. de C. da Silva and M. Ionashiro, *_Synthesis, thermal and spectroscopic study of light lanthanide nicotinate, in the solid state_*, Thermochimica Acta, Received 27-3-2014, Revised 11-6-2014, Accepted 13-6-2014 DOI: http://dx.doi.org/10.1016/j.tca.2014.06.013

# F. Brusquetti, M. Jansen, C. Barrio-Amorós, M. Segalla and C.F.B. Haddad, *_Taxonomic review of Scinax fuscomarginatus (Lutz, 1925) and related species (Anura; Hylidae)_*,The Linnean Society of London, Zoological Journal of the Linnean Society, 2014, 171, 783–821. DOI: http://dx.doi.org/10.1111/zoj.12148

# E.F. Oliveira and F.C. Lavarda, *_Effect of the length of alkyl side chains in the electronic structure of conjugated polymers_*, Materials Research, DOI: http://dx.doi.org/10.1590/1516-1439.278814 

# Porto WF, Maria-Neto S, Nolasco DO, Franco OL (2014), *_Screening and Functional Prediction of Conserved Hypothetical Proteins from Escherichiacoli_*, J Proteomics Bioinform 7: 203-213. DOI: http://dx.doi.org/10.4172/jpb.1000321

# D.R. da Costa, D. F. M. Oliveira and E. D. Leonel, *_Dynamical and statistical properties of a rotating oval billiard_*, Communications in Nonlinear Science and Numerical Simulation, Volume 19, Issue 6, June 2014, Pages 1926–1934 DOI: http://dx.doi.org/10.1016/j.cnsns.2013.10.007

# D.T.B. De Salvi, H. da S. Barud, O. Treu-Filho, A.a Pawlicka, R. I. Mattos and E. Raphael, S. J. L. Ribeiro, *_Preparation, thermal characterization, and DFT study of the bacterial cellulose Triethanolamine system_*, J Therm Anal Calorim, DOI: http://dx.doi.org/10.1007/s10973-014-3969-y

# C.G. Oliveira, P. I. da S. Maia, P. C. Souza, F. R. Pavan, C. Q.F. Leite, R. B. Viana, A. A. Batista, O. R. Nascimento and V. M. Deflon, *_Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents_*, Journal of Inorganic Biochemistry, Volume 132, March 2014, Pages 21–29, DOI: http://dx.doi.org/10.1016/j.jinorgbio.2013.10.011

# D.F.M. Oliveira and E.D. Leonel, *_In-flight and collisional dissipation as a mechanism to suppress Fermi acceleration in a breathing Lorentz gas_*, Chaos 22, 026123 (2012); DOI: http://dx.doi.org/10.1063/1.3697392 

# D. Gouvêa Ladeira and E. D. Leonel, *_Dynamics of a charged particle in a dissipative Fermi-Ulam model_*, (Submitted on 11 Dec 2013), Chaotic Dynamics, http://arxiv.org/abs/1312.3160

# G.J.L. Gerhardt, N. Lemke, D.Z. Carvalho, E.L. de Santa-Helena, S.V. Schonwald, G. Dellagustin and J.L. Rybarczyk Filho, *_Analysis of EEG Sleep Spindle Parameters fromApnea Patients Using Massive Computing and Decision Tree_*, SCIENTIA CUM INDUSTRIA(SCI. CUM IND.), V. 2, N. 1, PP. 15 — 18, 2014

# A.L.P. Livorati, M. S. Palmero, C. P. Dettmann, I.L. Caldas and E.D. Leonel, *_Separation of particles leading either to decay or unlimited growth of energy in a driven stadium-like billiard_*, J. Phys. A: Math. Theor. 47 365101 DOI: http://dx.doi.org/10.1088/1751-8113/47/36/365101

# V.M. de Oliveira and S.J. de Carvalho, *_Adsorption of pH-responsive polyelectrolyte chains onto spherical macroions_*, Eur. Phys. J. E (2014) 37: 75, Communications in Nonlinear Science and Numerical Simulation, DOI: http://dx.doi.org/10.1140/epje/i2014-14075-4

# D.R. da Costa, *_A dissipative Fermi-Ulam model under two different kinds of dissipation_*, Communications in Nonlinear Science and Numerical Simulation, 2014, DOI: http://dx.doi.org/10.1016/j.cnsns.2014.09.006

# E.F. Oliveira and F. C. Lavarda, *_Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM_*, Materials Chemistry and Physics, 2014, DOI: http://dx.doi.org/10.1016/j.matchemphys.2014.09.002

# A.L.P. Livorati, I. L. Caldas, C.P. Dettmann and E.D. Leonel, _*Crises in a dissipative Bouncing ball model*_, 2014, http://arxiv.org/abs/1409.8279v1

# T.H. Ito, P.C.M. L. Miranda, N.H. Morgon, G. Heerdt, C.A. Dreiss and Edvaldo Sabadini, _*Molecular Variations in Aromatic Cosolutes: Critical Role in the Rheology of Cationic Wormlike Micelles*_, 2014, DOI: http://dx.doi.org/10.1021/la502649j

# R.C. de Andrade, C.F. de Almeida, A.B. de Siqueira, O. Treu-Filho, F.J. Caíres and C.T. de Carvalho, *_Thermal and spectroscopic study of the 3,4-(methylenedioxy)cinnamate compounds of transition metals in the solid state_*, Thermochimica Acta, Available online 8 October 2014, DOI: http://dx.doi.org/10.1016/j.tca.2014.10.004

# O.A. Naranjo-Montoya, L.M. Martins, L C. da Silva-Filho, A. Batagin-Neto and F. C. Lavarda, *_The Correlation Between Electronic Structure and Antimalarial Activity of Tetrahydropyridines_*, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-11, 2014, Submitted on: July 29, 2014, Published online: November 11, 2014 DOI: http://dx.doi.org/10.5935/0103-5053.20140263

# T.A.D. Colman, D.J.C. Gomes, F.J. Caires, O. Treu-Filho, R. de C. da Silva and M. Ionashiro, _*Synthesis, evolved gas analysis (EGA) during pyrolysis and spectroscopic study of light lanthanide nicotinate in solid state*_, Journal of Analytical and Applied Pyrolysis, Available online 2 December 2014, DOI: http://dx.doi.org/10.1016/j.jaap.2014.11.021

# A. Alves, F. de Campos and M. Dias, *_Searching for Elko dark matter spinors at the CERN LHC_*, International Journal of Modern Physics A, Vol. 30, No. 1 (2015) 1550006 (13 pages), World Scientific Publishing Company, DOI: http://dx.doi.org/10.1142/S0217751X15500062

# D. A. Teixeira, M. A. G. Valente Jr., A. V. Benedetti, G. T. Feliciano, S. C. da Silva, and C. S. Fugivara, _*Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode*_, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-17, 2015, DOI: http://dx.doi.org/10.5935/0103-5053.20140296

# J.A. de Oliveira and E.D. Leonel, _*Scaling properties and universality in a ratchet system*_, Eur. Phys. J. Special Topics 223, 2969–2978 (2014), DOI: http://dx.doi.org/10.1140/epjst/e2014-02310-0

# A.L.P. Livorati, J.A. de Oliveira, D.G. Ladeira, and E.D. Leonel, _*Time-dependent properties in two-dimensional and Hamiltonian mappings*_, Eur. Phys. J. Special Topics 223, 2953–2958 (2014), DOI: http://dx.doi.org/10.1140/epjst/e2014-02308-6

# A. Batagin-Neto, E.S. Bronze-Uhle, C.F.O Graeff, _*Electronic structure calculations of ESR parameters for melanin units.*_ PCCP. Physical Chemistry Chemical Physics, Advance Article, 2015. DOI: http://dx.doi.org/10.1039/C4CP05256K

# R.S. Galaverna, G. A. Bataglion, G. Heerdt, G. F. de Sa, R. Daroda, V. S. Cunha, N. H. Morgon and M. N. Eberlin, _*Are Benzoic Acids Always More Acidic Than Phenols? The Case of ortho-, meta-, and para-Hydroxybenzoic Acids*_, Article first published online: 18 FEB 2015 DOI: http://dx.doi.org/10.1002/ejoc.201403528

# Rommel B. Viana, , Albérico B.F. da Silva, _*Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties*_, Computational and Theoretical Chemistry, Volume 1059, 1 May 2015, Pages 35–44, DOI: http://dx.doi.org/10.1016/j.comptc.2015.02.007

# L.C. de Oliveira, V.M. da Silva, F. Colussi, A. D. Cabral, M. de O. Neto, F. M. Squina, W. Garcia, _*Conformational Changes in a Hyperthermostable Glycoside Hydrolase: Enzymatic Activity Is a Consequence of the Loop Dynamics and Protonation Balance*_, Published: February 27, 2015, DOI: http://dx.doi.org/10.1371/journal.pone.0118225

# S.J. de Carvalho, R. Metzler, A. G. Cherstvy, _*Inverted critical adsorption of polyelectrolytes in confinement*_, (Submitted on 6 Mar 2015), arXiv:1503.02040 [cond-mat.soft]

# A.F. Monteiro , J.M. Batista Jr., M. A. Machado, R. P. Severino , E. W. Blanch , V. S. Bolzani , P. C. Vieira , and V. G. P. Severino, _*Structure and Absolute Configuration of Diterpenoids from Hymenaea stigonocarpa*_, Publication Date (Web): June 3, 2015, DOI: http://dx.doi.org/10.1021/acs.jnatprod.5b00166

# F.C. Lavarda, Z. de S. Schiaber, L. de C. D. Aguiar, E. F. Oliveira, D. M. G. Leite, A. Camilo Jr, and J. H. D. da Silva, _*Electronic structure of a hydrogenated gallium nitride nanoparticle*_, Article first published online: 17 jul 2015, DOI: http://dx.doi.org/10.1002/pssb.201552333

# D. Venturini, B. Pastrello, M. L. Zeraik, I. Pauli, A.D. Andricopulo, L.C. Silva-Filho, V.S. Bolzani, N.H. Morgon, A.R. da Souza and V.F. Ximenes, _*Experimental, DFT and docking simulations of the binding of diapocynin to human serum albumin: induced circular dichroism*_, DOI: http://dx.doi.org/10.1039/C5RA10960D (Paper) RSC Adv., 2015, 5, 62220-62228

# D.R. da Costa, C.P. Dettmann, J.A. de Oliveira, and E.D. Leonel, _*Dynamics of classical particles in oval or elliptic billiards with a dispersing mechanism*_, Chaos 25, 033109 (2015), DOI: http://dx.doi.org/10.1063/1.4915474

# S.J. de Carvalho, R. Metzler and A. G. Cherstvy, _*Inverted critical adsorption of polyelectrolytes in confinement*_, Soft Matter, 2015,11, 4430, Received 17th March 2015, Accepted 15th April 2015, arXiv preprint arXiv:1503.02040, 2015 , DOI: http://dx.doi.org/10.1039/c5sm00635

# M. E. F. Pinto, J. M. Batista Jr., J. Koehbach, P. Gaur, A. Sharma, M. Nakabashi, E. M. Cilli, G. M. Giesel, H. Verli, C. W. Gruber, Ewan W. Blanch, J. F. Tavares, M. S. da Silva, C. R. S. Garcia, and V. S. Bolzani, _*Ribifolin, an Orbitide from Jatropha ribifolia, and Its Potential Antimalarial Activity*_, J. Nat. Prod., 2015, 78 (3), pp 374–380, Publication Date (Web): February 20, 2015 DOI: http://dx.doi.org/10.1021/np5007668

# R.B. Viana, A.B.F. da Silva, _*Electronic properties of the AsCO, AsSiO and AsGeO radicals: Linear or cyclic?*_, Polyhedron Volume 89, 29 March 2015, Pages 160–167, DOI: http://dx.doi.org/10.1016/j.poly.2015.01.010

# R.B. Guerra , D.A. Gálico , B.B.C. Holanda , O. Treu-Filho ,A.O. Legendre , G. Bannach, _*New complexes of lighter trivalent lanthanides with indomethacin anti-inflammatory drug: synthesis, thermal properties and spectroscopic study in the solid state.*_, Available online at www.bjta.iiatbr.org Braz. J. Therm. Anal. Vol. 4 No. 1-2 (2015) 13 – 20, DOI: http://dx.doi.org/10.18362/bjta.v4.i1-2.72

# F.C. Lavarda, Z. de S. Schiaber, L. de C.D. Aguiar, E.F. Oliveira, D. M. G. Leite, A. Camilo Jr and J. H. D. da Silva, _*Electronic structure of a hydrogenated gallium nitride nanoparticle*_, Article first published online: 17 JUL 2015, DOI: http://dx.doi.org/10.1002/pssb.201552333

# A.L.P. Livorati, C. P. Dettmann, I. L. Caldas, and E. D. Leonel, _*On the statistical and transport properties of a non-dissipative Fermi-Ulam model*_, Chaos 25, 103107 (2015), Received 10 April 2015, accepted 31 August 2015, published online 14 September 2015, DOI: http://dx.doi.org/10.1063/1.4930843

# J.M. Batista Jr. , B. Wang, M. V. Castelli, E. W. Blanchd and S. N. López, _*Absolute configuration assignment of an unusual homoisoflavanone from Polygonum ferrugineum using a combination of chiroptical methods*_, Tetrahedron Letters, Received 21 August 2015, Revised 21 September 2015, Accepted 23 September 2015, Available online 26 September 2015 DOI:10.1016/j.tetlet.2015.09.102

# M.A. Coronado , A. Ullah , L. Sussushi , D. Chaves-Moreira , L. Vuitika , S.S. Veiga b , J. Chahine , M.T. Murakami and R.K. Arni, _*Structural insights into substrate binding of brown spider venom class II phospholipases D*_, Current Protein and Peptide Science (Impact Factor: 3.15). 05/2015; 16(8). DOI: http://dx.doi.org/10.2174/1389203716666150505231625

# Í.P. Caruso, J.M.B. Filho, A.S. de Araújo, F.P. de Souza, M.A. Fossey and M. L. Cornélio, *_An integrated approach with experimental and computational tools outlining the cooperative binding between 2-phenylchromone and human serum albumin_*, Food Chemistry, 2015, DOI: http://dx.doi.org/10.1016/j.foodchem.2015.10.027

# W.F. Porto, D. O. Nolasco, Á.S. Pires, G. R Fernandes, O.L. Franco and S.A. Alencar, _*HD5 and HBD1 variants' solvation potential energy correlates with their antibacterial activity against escherichia coli*_, Accepted manuscript online: 13 November 2015, DOI: http://dx.doi.org/10.1016/bip.22763

# T. Botari, R. Paupitz, P.A. da S. Autreto and D.S. Galvao, _*Graphene healing mechanisms: A theoretical investigation*_, Carbon 99 (2016) 302e309, 2015 Elsevier, DOI: http://dx.doi.org/10.1016/j.carbon.2015.11.070

# E.F. Oliveira, J.C. Roldao, B. Milián-Medina, F.C. Lavarda and J. Gierschner, _*Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series, Chemical Physics Letters*_, Volume 645, February 2016, Pages 169–173, DOI: http://doi:10.1016/j.cplett.2015.12.059

# E.F. Oliveira and F.C. Lavarda, _*Copolymers with similar comonomers: Tuning frontier orbital energies for application in organic solar cells*_, 2016 Society of Plastics Engineers, Article first published online: 18 JAN 2016, DOI: http://dx.doi.org/10.1002/pen.24275

# I. Cesarino, R.P. Simões, F.C. Lavarda, A. Batagin-Neto, _*Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles*_, Electrochimica Acta, Volume 192, 20 February 2016, Pages 8–14, DOI: http://dx.doi.org/10.1016/j.electacta.2016.01.178

# D.C. Ferreira,M. G. van der Linden, L.C. de Oliveira, J.N. Onuchic and A.F.P. de Araújo, _*Information and redundancy in the burial folding code of globular proteins within a wide range of shapes and sizes*_, Accepted manuscript online: 27 January 2016, DOI: http://dx.doi.org/10.1002/prot.2499

# A.L.C.S. do Nascimento, J.A. Teixeira, W.D.G. Nunes, F.X. Campos, O. Treu-Filho, F.J. Caires, M. Ionashiro, _*Thermal behavior, spectroscopic study and evolved gas analysis (EGA) during pyrolysis of picolinic acid, sodium picolinate and its light trivalent lanthanide complexes in solid state*_, Journal of Analytical and Applied Pyrolysis, Available online 15 February 2016

DOI: http://dx.doi.org/10.1016/j.jaap.2016.01.010

# R.F. Sprenger , S.S. Thomasi , A.G. Ferreira , Q.B. Cass and J.M. Batista Junior, _*Solution-state conformations of natural products from chiroptical spectroscopy: the case of isocorilagin*_, (Paper) Org. Biomol. Chem., 2016, 14, 3369-3375, DOI: http://dx.doi.org/10.1039/C6OB00049E

# L.P.M. Zanin, A. S. de Araujo , M. A. Juliano, T. Casella, M.C.L. Nogueira and J.R. Neto, _*Effects of N-terminus modifications on the conformation and permeation activities of the synthetic peptide L1A*_, Amino Acids,pp 1-12, DOI: http://dx.doi.org/10.1007/s00726-016-2196-1

# D.R. da Costa, M Hansen, G. Guarise, R O. Medrano-T and E D. Leonel, _*The role of extreme orbits in the global organization of periodic regions in parameter space for one dimensional maps*_, Physics Letters A, Volume 380, Issues 18–19, 22 April 2016, Pages 1610–1614, DOI: http://dx.doi.org/10.1016/j.physleta.2016.02.049

# R.T. F. de Souza , G.J.L. Gerhardt, S.V. Schönwald, J. L.z Rybarczyk-Filho and N. Lemke, _*Synchronization and Propagation of Global Sleep Spindles*_, Plus One, Published: March 10, 2016 DOI: http://dx.doi.org/10.1371/journal.pone.0151369

# R.B. Viana, G. L.O. Ribeiro, S.F.F. Santos, D.E. Quintero, A. B. Viana, A.B.F. da Silva and R. Moreno-Fuquen, _*Intramolecular interactions, isomerization and vibrational frequencies of two paracetamol analogues: A spectroscopic and a computational approach*_, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 162, 5 June 2016, Pages 16–26 DOI: http://dx.doi.org/10.1016/j.saa.2016.02.037

# J.C. Roldao, E.F. Oliveira and F.C. Lavarda, _*Electronic structure of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7) derivatives for organic solar cell applications*_, Organic Electronics, Volume 33, June 2016, Pages 246–252, DOI: http://dx.doi.org/10.1016/j.orgel.2016.03.029

# W.F. Porto, D.O. Nolasco, Á.S. Pires, R.W. Pereira, O. L. Franco and S. A. Alencar, _*Prediction of the Impact of Coding Missense and Nonsense Single Nucleotide Polymorphisms on HD5 and HBD1 Antibacterial Activity against Escherichia coli*_, Accepted manuscript online: 10 May 2016, DOI: http://dx.doi.org/10.1002/bip.22866

# V.G. Contessoto, V.M. de Oliveira, S.J. de Carvalho, L.C. Oliveira, and V. B.P. Leite, _*NTL9 Folding at Constant pH: The Importance of Electrostatic Interaction and pH-Dependence*_, J. Chem. Theory Comput., Just Accepted Manuscript, Publication Date (Web): June 21, 2016, DOI: http://dx.doi.org/10.1021/acs.jctc.6b00399

# C.M. Almeida, R. Prioli, B. Fragneaud, L.Z G. Cançado, R. Paupitz, D. S. Galvão, M. De Cicco, M. G. Menezes, C. A. Achete and R. B. Capaz, _*Giant and Tunable Anisotropy of Nanoscale Friction in Graphene*_, Scientific Reports 6, Article number: 31569 (2016) Received 16 April 2016, Accepted 13 June 2016, Published online 18 August 2016, DOI: http://dx.doi.org/10.1038/srep31569

# Rommel B. Viana, _*Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine*_,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 171, 15 January 2017, Pages 383–394, DOI: http://dx.doi.org/10.1016/j.saa.2016.08.016

# Í.H. Calisto, M. Furlan, E.W. Blanch and J M. Batista Jr., _*Raman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration*_, Vibrational Spectroscopy,Available online 8 August 2016 DOI: http://dx.doi.org/10.1016/j.vibspec.2016.08.002

# R.K. Makiyama, C.A.H. Fernandes, T.R. Dreyer, B.S. Moda, F.F. Matioli, M.R.M. Fontes and I.G. Maia, _*Structural and thermodynamic studies of the tobacco calmodulin-like rgs-CaM protein*_, International Journal of Biological Macromolecules, Volume 92, November 2016, Pages 1288–1297, DOI: http://dx.doi.org/10.1016/j.ijbiomac.2016.08.016

# R.B. Viana, J.J.G. Varela Jr, A.C.M. Tello, R.M.L. Savedra and A.B.F. da Silva, _*The 1,2-hydrogen shift reaction for monohalogenophosphanes PH2X and HPX (X = F, Cl)*_, Molecular Physics, Page 1-16 | Received 19 May 2016, Accepted 07 Jul 2016, Published online: 29 Jul 2016,DOI: http://dx.doi.org/10.1080/00268976.2016.1213438

# P.R. Mouro, V. de G. Contessoto, J. Chahine, R.J. de Oliveira and V. Barbanti Pereira Leite, _*Quantifying Nonnative Interactions in the Protein-Folding Free-Energy Landscape*_, Biophysical Journal, Volume 111, Issue 2, 26 July 2016, Pages 287–293, DOI: http://dx.doi.org/10.1016/j.bpj.2016.05.041

# E. F. Oliveira and F. C. Lavarda, _*Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives*_, Polymer, Volume 99, 2 September 2016, Pages 105–111, DOI: http://dx.doi.org/10.1016/j.polymer.2016.07.003

# R B. Viana, G.L.O. Ribeiro, L.J. Valencia, J.J.G. Varela Jr., A.B. Viana, A.B.F. da Silva and R. Moreno-Fuquen, _*Vibrational spectroscopy, intramolecular CH⋯O interaction and conformational analysis of 2,5-dimethyl-benzyl benzoate*_, Journal of Molecular Structure, Volume 1125, 5 December 2016, Pages 649–655, DOI: http://dx.doi.org/10.1016/j.molstruc.2016.07.041

# M. Dias and C-Y. Lee, *_Constraints on mass dimension one fermionic dark matter from the Yukawa interaction_*, Phys. Rev. D 94, 065020 – Published 15 September 2016, DOI: https://doi.org/10.1103/PhysRevD.94.065020

# C. Bonvin, C. Caprini, R. Sturani and N. Tamanini, *_The effect of matter structure on the gravitational waveform_*, arXiv:1609.08093v3 [astro-ph.CO] 10 Feb 2017, Dated: February 13, 2017

# D.A. Gálico, T.F.C. Fraga-Silva, J. Venturini, G. Bannach, *_Thermal spectroscopic and in vitro biological studies of the lanthanum complex of naproxen_*, Thermochimica Acta, Volume 644, 20 November 2016, Pages 43–49, DOI: https://doi.org/10.1016/j.tca.2016.10.007

# D.L.Z. Caetano, G.V. Bossa, V.M. de Oliveira, M. A. Brown, S.J. de Carvalho and S. May, *_Role of ion hydration for the differential capacitance of an electric double layer_*, Physical Chemistry Chemical Physics2016, DOI: https://doi.org/10.1039/C6CP04199J

# D.L.Z. Caetano and S. J. de Carvalho, *_Conformational properties of block-polyampholytes adsorbed on charged cylindrical surfaces_*, The European Physical Journal. E, 40: 33, 2017 DOI: https://doi.org/10.1140/epje/i2017-11525-5

# G.C. dos Santos, R.O. Servilha, E.F. de Oliveira, F.C. Lavarda, V.F. Ximenes and L.C. da Silva-Filho, *_Theoretical-Experimental Photophysical Investigations of the Solvent Effect on the Properties of Green- and Blue-Light-Emitting Quinoline Derivatives_*, Journal of Fluorescence, pp 1–12, 2017. DOI: https://doi.org10.1007/s10895-017-2108-0

# A.L.P. Livorati, *_Dynamics and scaling properties for a one-dimensional impact system with two periodically vibrating walls_*, Physics Letters A, 2017, DOI: https://doi.org/10.1016/j.physleta.2017.04.042

# D.R. da Costa. R. O. M.-T and E. D. Leonel, _*Route to chaos and some properties in the boundary crisis of a generalized logistic mapping*_, Physica A: Statistical Mechanics and its Applications, Volume 486, 15 November 2017, Pages 674-680, DOI: https://doi.org/10.1016/j.physa.2017.05.074

# D.A. Gálico, I.O. Mazali and F.A. Sigoli, _*Nanothermometer based on intensity variation and emission lifetime of europium(III) benzoylacetonate complex*_, Journal of Luminescence

Volume 192, December 2017, Pages 224-230, DOI: https://doi.org/10.1016/j.jlumin.2017.06.062

# R.B. Viana, D.E. Quintero, A. B. Viana and R. Moreno-Fuquen, _*Conformational analysis and vibrational spectroscopy of a paracetamol analogous: 2-Bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide*_, Journal of Molecular Structure, Volume 1148, 15 November 2017, Pages 170-178, DOI: https://doi.org/10.1016/j.molstruc.2017.07.022

# E.F. Oliveira, J. Shi, F. C. Lavarda, L. Lüer and B. Milián-Medina, _*Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis*_,The Journal of Chemical Physics 147, 034903 (2017), DOI: http://dx.doi.org/10.1063/1.4993216

# A.L.P. Livorati, M.S. Palmero, G. Díaz, C.P. Dettmann, _*Investigation of stickiness influence in the anomalous transport and diffusion for a non-dissipative Fermi-Ulam model*_, Communications in Nonlinear Science and Numerical Simulation, Volume 55, February 2018, Pages 225-236, DOI: https://doi.org/10.1016/j.cnsns.2017.07.010

# D.L.Z. Caetano, S. J. de Carvalho, R.M. and A. G. Cherstvy, _*Critical adsorption of periodic and random polyampholytes onto charged surface*_, Phys. Chem. Chem. Phys., 2017,19, 23397-23413, DOI: https://doi.org/10.1039/C7CP04040G

# E.G.O. Morea, M. A. Viviescas, C. A.H.Fernandes, F. F. Matioli, C. B.B. Lira, M. F. Fernandez, B. S. Moraes, M. S.da Silva, C. B.Storti, Marcos R. M. Fontes and M. I. N.Cano, _*A calmodulin-like protein (LCALA) is a new Leishmania amazonensis candidate for telomere end-binding protein*_, Biochimica et Biophysica Acta (BBA) - General Subjects, Volume 1861, Issue 11, Part A, November 2017, Pages 2583-2597, DOI: https://doi.org/10.1016/j.bbagen.2017.08.011

# C.R. Camargo, Í.P. Caruso, S.J.C. Gutierrez, M.A. Fossey, J.M. Barbosa Filho and M.L. Cornélio, _*Spectral and computational features of the binding between riparins and human serum albumin*_, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 190, 5 February 2018, Pages 81-88, DOI: https://doi.org/10.1016/j.saa.2017.08.068

# N.P. Vizarim, M. Carlone, L. G. Verga and P. A. Venegas, _*Commensurability effects in the critical forces of a superconducting film with Kagomé pinning array at submatching fields*_, The European Physical Journal B, September 2017, 90:169, DOI: https://doi.org/10.1140/epjb/e2017-80260-y

# R.S. Pavani, M.O. Vitarelli, C.A. H. Fernandes, F.F. Mattioli, M. Morone, M.C. Menezes, M.R.M. Fontes, M.I.N. Cano and M. C. Elias, _*Replication Protein A-1 Has a Preference for the Telomeric G-rich Sequence in Trypanosoma cruzi*_, Eukaryot. Microbiol DOI: https://10.1111/jeu.12478

# G.V. Ccana-Ccapatinta, B. L.Sampaio, F. M.dos Santos Jr., J. M. Batista Jr. and F. B. Da Costa, _*Absolute configuration assignment of caffeic acid ester derivatives from Tithonia diversifolia by vibrational circular dichroism: the pitfalls of deuteration*_, Tetrahedron: Asymmetry, DOI: https://doi.org/10.1016/j.tetasy.2017.10.025

# R. Kumar, Í.P. Caruso, A. Ullah, M.L. Cornélio, M.A. Fossey, F.P. de Souza and R.K. Arni, _*Exploring the Binding Mechanism of Flavonoid Quercetin to Phospholipase A2: Fluorescence Spectroscopy and Computational Approach*_, European Journal of Experimental Biology Vol.7 No.5:33 2017, ISSN 2248-9215, DOI: https://doi.org/10.21767/2248-9215.100033

# H.E. Ortega, J.M. Batista Jr., W.G.P.Melo, JonClardy and M.T. Pupo, _*Absolute configurations of griseorhodins A and C*_, Tetrahedron Letters, DOI: https://doi.org/10.1016/j.tetlet.2017.11.008

# L.M. Martins,S. de F. Vieira, G. B. Baldacim, B. A. Bregadiolli, J. C. Caraschi, A. Batagin-Neto and L. C. da Silva-Filho, _*Improved synthesis of tetraaryl-1,4-dihydropyrrolo[3,2-b]pyrroles a promising dye for organic electronic devices: An experimental and theoretical approach*_, Dyes and Pigments, Volume 148, January 2018, Pages 81-90, DOI: https://doi.org/10.1016/j.dyepig.2017.08.056

# J.C. Roldao, E. F. Oliveira, F. Sato and F. C. Lavarda, _*Theoretical evaluation of chemical substitutions along the main chain of P3HTV for solar cell applications*_, Polym. Int. Accepted Author Manuscript. DOI: https://doi.org/10.1002/pi.5496

# F. Polotto, E. D.o Filho, J. Chahine and R.J. de Oliveira, _*Supersymmetric quantum mechanics method for the Fokker–Planck equation with applications to protein folding dynamics*_, Physica A: Statistical Mechanics and its Applications, Volume 493, 1 March 2018, Pages 286-300, DOI:https://doi.org/10.1016/j.physa.2017.10.021

# N.P. Vizarim, M. Carlone, L.G. Verga and P. A. Venegas, _*Surface Effects on the Dynamic Behavior of Vortices in Type II Superconducting Strips with Periodic and Conformal Pinning Arrays*_, Journal of Superconductivity and Novel Magnetism, pp 1–12, DOI: https://doi.org/10.1007/s10948-017-4452-3

# E.F. Canzia, F.M. dos Santos Jr., E.K. Meneghetti, B. H.L.N. Sales Maia, João M. Batista Jr., _*Absolute configuration of a rare dibenzoylmethane derivative from Dahlstedtia glaziovii (Fabaceae)*_, Tetrahedron Letters, Volume 59, Issue 2, 10 January 2018, Pages 135–137, DOI: https://doi.org/10.1016/j.tetlet.2017.12.002

# V.M. de Oliveira, V. de G. Contessoto, F.B. da Silva, D.L.Z. Caetano, S. J. de Carvalho and V. B. P. Leite, *_Effects of pH and Salt Concentration on Stability of a Protein G Variant Using Coarse-Grained Models_*, Biophysical-journal, Volume 114, Issue 1, 9 January 2018, Pages 65–75, DOI: https://doi.org/10.1016/j.bpj.2017.11.012

# J.F.R.V. Silveira, R. A. Pagnussatia, J. Kleinpaul, R. Paupitz, A. R. Muniz, *_Nanoporous carbon superstructures based on covalent bonding of porous fullerenes_*, Carbon, Available online 12 January 2018, DOI: https://doi.org/10.1016/j.carbon.2018.01.041

# D.L.Z. CAETANO et al. *_Differential capacitance of an electric double layer with asymmetric solvent-mediated interactions: mean-field theory and Monte Carlo simulations._* Physical Chemistry Chemical Physics, v. 19, n. 35, p. 23971-23981, 2017. DOI: https://doi.org/10.1039/C7CP04672C

# E. F. Oliveira, P. A. da S. Autreto and D. S. Galvão, *_On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation_*, Journal of Materials Science,pp 1–7 (2018). DOI: https://doi.org/10.1007/s10853-018-2104-z

# A.F. Sabbag, M.L. Lyra, K.R. Zamudio, C.F.B. Haddad, R.N. Feio, F. S.F. Leite, J.L. Gasparini and C.A. Brasileiro, *_Molecular phylogeny of Neotropical rock frogs reveals a long history of vicariant diversification in the Atlantic forest_*, Molecular Phylogenetics and Evolution, Available online 2 February 2018, DOI: https://doi.org/10.1016/j.ympev.2018.01.017

# F. Brusquetti, F. Netto, D. Baldo and C.F.B. Haddad, *_What happened in the South American Gran Chaco? Diversification of the endemic frog genus Lepidobatrachus Budgett, 1899 (Anura: Ceratophryidae)_*, Molecular Phylogenetics and Evolution, Available online 22 February 2018 DOI: https://doi.org/10.1016/j.ympev.2018.02.010

# G.G.B. Alves, E. F. Oliveira, A. Batagin-Neto and F. C. Lavarda, *_Molecular modeling of low bandgap diblock co-oligomers with ππ-bridges for applications in photovoltaics_*, Computational Materials Science, Volume 152, September 2018, Pages 12–19, DOI: https://doi.org/10.1016/j.commatsci.2018.05.027

# D.R. da Costa, M. Hansen, E.D. Leonel and R.O. Medrano-T, *_Extreming Curves and the Parameter Space of a Generalized Logistic Mapping_*, Journal of Vibration Testing and System Dynamics 2(2) (2018) 109-118, DOI: https://doi.org/10.5890/JVTSD.2018.06.002

# M.S. Palmero, A.L.P. Livorati, I.L. Caldas and E D. Leonel, _*Ensemble separation and stickiness influence in a driven stadium-like billiard: A Lyapunov exponents analysis*_, Communications in Nonlinear Science and Numerical Simulation, Volume 65, December 2018, Pages 248–259, DOI: https://doi.org/10.1016/j.cnsns.2018.05.024

# F.M. dos S. Junior, K.U. Bicalho, Í. H. Calisto, G. dos S. Scatena, J. B. Fernandes, Q. B. Cass and J. M. B. Junior, _*Scope of the 2(5H)-Furanone Helicity Rule: A Combined ECD, VCD, and DFT Investigation*_, Org. Biomol. Chem., 2018, received on 09 May 2018, accepted on 30 May 2018 and first published on 30 May 2018 DOI: https://doi.org/110.1039/C8OB01085D

# M.F. Lima P.A.U. da Cruz, M.E.C. Fernandes, C. Polaquini, E.L.M. Miguel, J.R. Pliego Jr, L. Scorsin, B.S. Oliveira and F. Nome, *_Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism_*, J Phys Org Chem. 2018;e3866. First published: 04 June 2018, DOI: https://doi.org/10.1002/poc.3866

# L. O. Mandú and A. Batagin-Neto, *_Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations_*, A. J Mol Model (2018) 24: 157. DOI: https://doi.org/10.1007/s00894-018-3660-5

# P.P.G. Taucce, C. Canedo, and C.F.B. Haddad, *_Two New Species of Ischnocnema (Anura: Brachycephalidae) from Southeastern Brazil and their Phylogenetic Position within the I. guentheri Series_*, Herpetological Monographs: December 2018, Vol. 32, No. 1, pp. 1-21. DOI: https://doi.org/10.1655/HERPMONOGRAPHS-D-16-00014.1

# A.L.P. Livorati, *_Tunable Orbits Influence in a Driven Stadium-Like Billiard._*, In: Macau E. (eds) A Mathematical Modeling Approach from Nonlinear Dynamics to Complex Systems. Nonlinear Systems and Complexity, vol 22. Springer, pp 51-67, Cham, DOI: https://doi.org/10.1007/978-3-319-78512-7_4

# A.F. Sarria, T. L. Silva, J.M. de Oliveira, M. A. R. de Oliveira, J. B. Fernandes and M. F. das G. F. da Silva, *_Dimeric chalcones derivatives from Myracrodruon urundeuva act as cathepsin V inhibitors_*, Phytochemistry, Volume 154, October 2018, Pages 31–38, DOI: https://doi.org/10.1016/j.phytochem.2018.06.009

# J. A. de Oliveira, H. M.J. de Mendonça, D. R. da Costa and E. D. Leonel, *_Effects of a parametric perturbation in the Hassell mapping_*, Chaos, Solitons & Fractals, Volume 113, August 2018, Pages 238–243, DOI: https://doi.org/10.1016/j.chaos.2018.06.017

# P.P.G.Taucce, C. Canedo, J.S. Parreiras, L.O.Drummond, P. Nogueira-Costa and C.F.B.Haddad, *_Molecular phylogeny of Ischnocnema (Anura: Brachycephalidae) with the redefinition of its series and the description of two new species_*, Volume 128, November 2018, Pages 123-146, DOI: https://doi.org/10.1016/j.ympev.2018.06.042

# L.G. Verga, N.P. Vizarim, M. Carlone and P. A. Venegas, *_Vortex Dynamic Phases in Type II Superconducting Strips with Regular and Flattened Triangular Pinning Arrays_*, Journal of Superconductivity and Novel Magnetism, pp 1–12, DOI: https://doi.org/10.1007/s10948-018-4821-6

# R. Leme, O. Oliveira and G. Krein, *_Approximate dual representation for Yang–Mills SU(2) gauge theory_*, Eur. Phys. J. C (2018) 78: 656. DOI: https://doi.org/10.1140/epjc/s10052-018-6101-9

# P.P.G. Taucce, C. Canedo, C.F.B. Haddad, A. L. Lemmon, E. M. Lemmon, M. Vences and M. Lyra, *_The mitochondrial genomes of five frogspecies of the Neotropical genus Ischnocnema (Anura: Brachycephaloidea: Brachycephalidae)_*,Mitochondrial DNA Part B, 3:2, 917-919, 2018

# L. de C. Bertozo, E. T. Neto , L. C. de Oliveira and V. F. Ximenes, *_Oxidative Alteration of Trp-214 and Lys-199 in Human Serum Albumin Increases Binding Affinity with Phenylbutazone: A Combined Experimental and Computational Investigation_*, Int. J. Mol. Sci. 2018, 19, 2868; DOI: https://doi.org/10.3390/ijms19102868

# G. V. Bossa, D. L. Z. Caetano, S. J. de Carvalho, K. Bohinc and S. May, *_Modeling the camel-to-bell shape transition of the differential capacitance using mean-field theory and Monte Carlo simulations_*, Eur. Phys. J. E (2018) 41: 113., DOI: https://doi.org/10.1140/epje/i2018-11723-7

# D.F.M. Oliveira, K. S. Chan, E. D. Leonel, *_Scaling invariance in a social network with limited attention and innovation_*, Volume 382, Issue 47, 30 November 2018, Pages 3376-3380, Physics Letters A, DOI: https://doi.org/10.1016/j.physleta.2018.09.034

# F.B. da Silva, V. G. Contessoto, V.M.M. de Oliveira, J. Clarke, and V. B. P. Leite, *_Non-Native Cooperative Interactions Modulate Protein Folding Rates_*, J. Phys. Chem. B, Just Accepted Manuscript,Publication Date (Web): November 8, 2018, DOI: https://doi.org/10.1021/acs.jpcb.8b08990

# F. Brusquetti, F. Netto, D. Baldo and C. F. B. Haddad, *_The influence of Pleistocene glaciations on Chacoan fauna: genetic structure and historical demography of an endemic frog of the South American Gran Chaco_*, Biological Journal of the Linnean Society, Volume 126, Issue 3, 28 February 2019, Pages 404–416, DOI: https://doi.org/10.1093/biolinnean/bly203

# M.R. de Amorim, F. Hilário, F. M. dos S. Junior, J. M. B. Junior, T. M. Bauab, A. R. Araújo, I. Z. Carlos, W. Vilegas and L. C. dos Santos, *_New Benzaldehyde and Benzopyran Compounds from the Endophytic Fungus Paraphaeosphaeria sp. F03 and Their Antimicrobial and Cytotoxic Activities_*, Planta Med eFirst, DOI: https://doi.org/10.1055/a-0865-9074

# F. F.Roxo, Luz E.Ochoa, M. H.Sabaj, N. K.Lujan, R. Covain, G. S.C.Silva, B. F.Melo, J. S.Albert, J. Chang, F. Foresti, M. E.Alfaro, and C. Oliveira, *_Phylogenomic reappraisal of the Neotropical catfish family Loricariidae (Teleostei: Siluriformes) using ultraconserved elements_*, Molecular Phylogenetics and Evolution, DOI: https://doi.org/10.1016/j.ympev.2019.02.017

# G. C. dos Santos, E. F. Oliveira, F. C. Lavarda and L. C. da Silva-Filho, *_Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation_*, Journal of Molecular Modeling, DOI: https://doi.org/10.1007/s00894-019-3958-y

# D.A.Gálico, E.R.Souza, I.O.Mazali, and F.A.Sigoli, *_High relative thermal sensitivity of luminescent molecular thermometer based on dinuclear [Eu2(mba)4(μ-mba)2(H2O)2] complex: The role of inefficient intersystem crossing and LMCT_*, Journal of Luminescence, Volume 210, June 2019, Pages 397-403, DOI: https://doi.org/10.1016/j.jlumin.2019.02.054

# A.R. Costa, T.I. de Menezes, R.R. Nascimento, P.N.M. dos Anjos, R.B. Viana, A.G. de A. Fernandes and R.L.S.R. Santos, _*Ruthenium(II) dimethylsulfoxide complex with pyrazole/dithiocarbazate ligand*_,Journal of Thermal Analysis and Calorimetry, pp 1–14, DOI: https://doi.org/10.1007/s10973-019-08185-w

# L. Gimenes, J.M.B. Junior, F.M. dos S. Junior, M. da S. Souza, L. Luna-Dulcey, J. E. Ellena, M. R. Cominetti, M. F. das G.s F. da Silva, P. C. Vieira, J. B. Fernandes and DanStaerk, _*Picraviane A and B: Nortriterpenes with limonoid-like skeletons containing a heptanolide E-ring system from Picramnia glazioviana*_, Phytochemistry, Volume 163, July 2019, Pages 38-45, DOI: https://doi.org/10.1016/j.phytochem.2019.03.024

# R.B.P. Pesci, E.J. de Souza, E. Niquet, O.R. Nascimento, R.B.Viana and V.M. Deflon, _*Supramolecular structures in oxovanadium(IV) compounds with pyrid-2-one and pyrid-4-one ligands*_, Journal of Molecular Structure

Available online 16 May 2019, DOI: https://doi.org/10.1016/j.molstruc.2019.05.041

# N.S. de Alcântara-Contessoto, Í.P. Caruso, D.P. Bezerra, J.M. B. Filho, M.L. Cornélio, _*An investigation into the interaction between piplartine (piperlongumine) and human serum albumin*_, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 3 May 2019, DOI: https://doi.org/10.1016/j.saa.2019.04.076

# A.A. Souza, R. Vessecchi, I. Castro‐Gamboa and M. Furlan, *_Combined Use of Tandem Mass Spectrometry and Computational Chemistry to Study 2H‐Chromenes from Piper aduncum_*, Journal of Mass Spectrometry, First published: 30 May 2019, DOI: https://doi.org/10.1002/jms.4378

# D.E.Q. Jimenez, J.C. Barreiro, F.M. dos Santos Jr., S.P. de Vasconcellos, A.L.M. Porto and J.M. Batista Jr, _*Enantioselective ene‐reduction of E‐2‐cyano‐3‐(furan‐2‐yl) acrylamide by marine and terrestrial fungi and absolute configuration of (R)‐2‐cyano‐3‐(furan‐2‐yl) propanamide determined by calculations of electronic circular dichroism (ECD) spectra*_, First published: 13 June 2019, DOI: https://doi.org/10.1002/chir.23078

# J.R. Gubiani, M.C.S. Oliveira, R.A.R. Neponuceno, M.J. Camargo, W.S. Garcez, A.R. Biz, M.A. Soares, A.R. Araujo, V. da S. Bolzani, H.C.F. Lisboa, P.T. de Sousa Jr., L.G. de Vasconcelos, T.A.N. Ribeiro, J.M. de Oliveira, T.P. Banzato, C.A. Lima, G.B. Longato, J.M. Batista Jr. and H.L. Teles, *_Cytotoxic prenylated indole alkaloid produced by the endophytic fungus Aspergillus terreus P63_*, Phytochemistry Letters, Volume 32, August 2019, Pages 162-167, DOI: https://doi.org/10.1016/j.phytol.2019.06.003

# D.R. da Costa, M.R. Silva, E.D. Leonel and J.A. Méndez-Bermúdez, *_Statistical description of multiple collisions in the Fermi-Ulam model_*, Physics Letters A, Available online 10 July 2019, DOI: https://doi.org/10.1016/j.physleta.2019.07.013

# S.F.F.dos Santos, A.A. Oliveira, G. Reis, G. Mahmoudi, F.A. Afkhami, P.S. Santiago, R.B. Viana, A.B.F. da Silva and R.H.A. Santos, *_Crystal packing of a zinc(II)-azide complex with a N,N,S-tridentate thiosemicarbazone ligand: An experimental and computational study_*, Journal of Molecular Structure, Available online 11 July 2019, DOI: https://doi.org/10.1016/j.molstruc.2019.07.045

# R.A. Maia, G. Ventorim and A. Batagin-Neto, *_Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures_*, Journal of Molecular Modeling, DOI: https://doi.org/10.1007/s00894-019-4130-4

# V.U. Antunes, E.E. Llontop, F.N. da C. Vasconcelos, Y.L. de los Santos, R.J. Oliveira, N. Lincopan, C.S. Farah, N. Doucet, A. Mittermaier, and D.C. Favaro, *_Stability of Carbapenem-Hydrolyzing Class D β-Lactamase Subfamily OXA-143_*, Biochemistry 201958343604-3616, Publication Date:July 29, 2019 DOI: https://doi.org/10.1021/acs.biochem.9b00365

# H.E. Ortega, J.M. Batista Jr., W.G.P. Melo, G.T. de Paula, and M.T. Pupo, *_Structure and Absolute Configuration of Secondary Metabolites from Two Strains of Streptomyces chartreusis Associated with Attine Ants_*, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-9, 2019, DOI: http://dx.doi.org/10.21577/0103-5053.20190194

# G.V. Bossa, D.L.Z. Caetano, S.J.de Carvalho, S. May, *_Differential capacitance of an electrical double layer with asymmetric ion sizes in the presence of hydration interactions_*, Electrochimica Acta, Volume 321, 20 October 2019, 134655, DOI: https://doi.org/10.1016/j.electacta.2019.134655

# S.A.S. Queiroz, M.E.F. Pinto, A.F. Bobey, H.M. Russo, A.N.L. Batista, J.M. Batista Jr., A.C. Codo, A.I. Medeiros, V.S. Bolzani, *_Diterpenoids with inhibitory activity of nitrite production from Croton floribundus_* , Journal of Ethnopharmacology, Volume 249, 1 March 2020, 112320, https://doi.org/10.1016/j.jep.2019.112320

# I. da L. Sousa, G. Heerdt, V.F. Ximenes, A.R. de Souza and N.H. Morgon, *_TD-DFT Analysis of the Dissymmetry Factor in Camphor_*, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-6, 2019, DOI: http://dx.doi.org/10.21577/0103-5053.20190226

# L.N. de Moraes, R.M.T. Grotto, G.T. Valente, H.de C. Sampaio, A.J. Magro, L. Fogaça, I.R. Wolf, D. Perahia, G.F. Silva and R.P. Simões, *_A novel molecular mechanism to explain mutations of the HCV protease associated with resistance against covalently bound inhibitors_*, Virus Research, Volume 274, December 2019, 197778, DOI: https://doi.org/10.1016/j.virusres.2019.197778

# J.A. de Oliveira, H.M.J. de Mendonça, A.A.A. da Silva and E.D. Leonel, *_Critical Slowing Down at a Fold and a Period Doubling Bifurcations for a Gauss Map_*, Brazilian Journal of Physics, pp 1–5, 2019 DOI: https://doi.org/10.1007/s13538-019-00706-0

# A.P.R. Povinelli, G. Zazeri, M. de F. Lima and M.L. Cornélio, *_Details of the cooperative binding of piperlongumine with rat serum albumin obtained by spectroscopic and computational analyses_*, Scientific Reports volume 9, Article number: 15667 (2019), DOI: https://doi.org/10.1038/s41598-019-52187-5

# Í.P. Caruso, W. Vilegas, L.C. de Oliveira and M.L. Cornélio, *_Fluorescence spectroscopic and dynamics simulation studies on isoorientin binding with human serum albumin_*, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 4 November 2019, 117738, DOI: https://doi.org/10.1016/j.saa.2019.117738

# G.G. Slade, S.M. Dourado Jr, R.J. Oliveira, J.A. Moreto, *_Developing a Mathematical Model for the Controlled Release Over Time of Sulfentrazone Herbicide from Biodegradable Polymer_* , Materials Research, Print version ISSN 1516-1439O, on-line version ISSN 1980-5373, Mat. Res. vol.22 no.5 São Carlos, Epub Nov 11, 2019, DOI: http://dx.doi.org/10.1590/1980-5373-mr-2019-0306 

# R.M. Perre, B.P.Carneiro, J.A.Méndez-Bermúdez, E.D. Leonel and J.A.de Oliveira, *_On the dynamics of two-dimensional dissipative discontinuous maps_* , Chaos, Solitons & Fractals, Available online 21 November 2019, 109520, DOI: https://doi.org/10.1016/j.chaos.2019.109520

# V.M. de Oliveira, D.L.Z. Caetano, F.B. da Silva, P.R. Mouro, A.B de Oliveira Junior, S.J de Carvalho, and V.B.P. Leite, *_pH and Charged Mutations Modulate Cold Shock Protein Folding and Stability: A Constant pH Monte Carlo Study_* , J. Chem. Theory Comput. 2019,Publication Date:November 22, 2019, DOI: https://doi.org/10.1021/acs.jctc.9b00894

# K. Sanches, R.V.R. Dias, P.H. da Silva, M.A. Fossey, Í.P. Caruso, F.P. de Souza, L.C. de Oliveira and F.A. de Melo, *_Grb2 dimer interacts with Coumarin through SH2 domains: A combined experimental and molecular modeling study_* , Heliyon, Volume 5, Issue 11, November 2019, e02869, DOI: https://doi.org/10.1016/j.heliyon.2019.e02869

# L.E. Sarto, W.P.D. Badaró, E.P. de Gois, M.I.F. Barbosa, C. Torres, R.B. Viana, J. Honorato, E.E. Castellano and E.T. de Almeida, *_Crystal structures and DFT analysis of Palladium(II) complexes with Schiff bases derived from N,N-dialkyl-p-phenylenediamines_*, Elsevier, Journal of Molecular Structure, Available online 7 December 2019, 127549, DOI: https://doi.org/10.1016/j.molstruc.2019.127549

# F.B. da Silva, V.M. de Oliveira, M.N. Sanches, V.G. Contessoto and V.B.P. Leite, *_Rational Design of Chymotrypsin Inhibitor 2 by Optimizing Non-Native Interaction_*, J. Chem. Inf. Model. 201, Publication Date:December 3, 2019, DOI: https://doi.org/10.1021/acs.jcim.9b00911

# J.P.G. Rodríguez, D.I. Bernardi, J.R. Gubiani, J.M. de Oliveira, R.P. Morais-Urano, A.F. Bertonha, K.F. Bandeira. J.I.Q. Bulla, L.D. Sette, A.G. Ferreira, J.M. Batista Jr., T.de S. Silva, R.A. dos Santos, C.H.G. Martins, S.P. Lira, M.G. da Cunha, D.B.B. Trivella, N. Grazzia, N.E.S. Gomes, F.Gadelha, D.C. Miguel, A.C. G. Cauz, M. Brocchi and R.G.S. Berlinck, *_Water-Soluble Glutamic Acid Derivatives Produced in Culture by Penicillium solitum IS1-A from King George Island, Maritime Antarctica_*, J. Nat. Prod., Publication Date:January 2, 2020, DOI https://doi.org/10.1021/acs.jnatprod.9b00635

# L.E. Ochoa, A. Datovo, C. Do Nascimiento, F.F. Roxo, M.H. Sabaj, J. Chang, B.F. Melo, G.S.C. Silva, F. Foresti, M. Alfaro and C. Oliveira, *_Phylogenomic analysis of trichomycterid catfishes (Teleostei: Siluriformes) inferred from ultraconserved elements_*, Sci Rep 10, 2697 (2020), Published14 February 2020, DOI: https://doi.org/10.1038/s41598-020-59519-w

# C.S. Cassini, P.P.G. Taucce, T.R. de Carvalho, A. Fouquet, M. Solé, C.F.B. Haddad and P.C.A. Garcia, *_One step beyond a broad molecular phylogenetic analysis: Species delimitation of Adenomera marmorata Steindachner, 1867 (Anura: Leptodactylidae)_* , Published: February 21, 2020, DOI: https://doi.org/10.1371/journal.pone.0229324

# A. Plácido, J. Bueno, E.A. Barbosa, D.C. Moreira, J. do N. Dias, W.F. Cabral, P. Albuquerque, L.J. Bessa, J. Freitas, S.A.S. Kuckelhaus, F.C.D.A. Lima, A. Batagin-Neto, G.D. Brand, J.B. Relvas, J.R.S.A. Leite and Peter Eaton, *_The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra)_* , Biomolecules 2020, 10, 512; DOI: https://doi.org/10.3390/biom10040512

# G.G.B. Alves, F.C.Lavarda, C.F.O. Graeff, A. Batagin-Neto, *_Reactivity of eumelanin building blocks: A DFT study of monomers and dimers_*, Journal of Molecular Graphics and Modelling, Available online 8 April 2020, 107609, DOI: https://doi.org/10.1016/j.jmgm.2020.107609

# M.T.T. Santos, R.F. de Magalhães, M.L. Lyra, F.R. Santos, H. Zaher, L.O.M. Giasson, P.C.A. Garcia, A.C. Carnaval and C.F.B. Haddad, *_Multilocus phylogeny of Paratelmatobiinae (Anura: Leptodactylidae) reveals strong spatial structure and previously unknown diversity in the Atlantic Forest hotspot_*, Molecular Phylogenetics and Evolution, Available online 11 April 2020, 106819, DOI: https://doi.org/10.1016/j.ympev.2020.106819

# G.S. Torrezan, C.R. Polaquini, M.F. Lima and L.O. Regasini, *_Use of glycerol, waste glycerol from biodiesel production and other protic solvents in bioactive α,β-unsaturated ketones synthesis_*, Sustainable Chemistry and Pharmacy Volume 16, June 2020, 100250, DOI: https://doi.org/10.1016/j.scp.2020.100250

# F. Namouni, M.H.M. Morais, *_An interstellar origin for high-inclination Centaurs_*, Monthly Notices of the Royal Astronomical Society, Volume 494, Issue 2, May 2020, Pages 2191–2199,DOI: https://doi.org/10.1093/mnras/staa712

# G.S. Torrezan , C.R. Polaquini , M.F. Lima , L.O. Regasini, *_Use of glycerol, waste glycerol from biodiesel production and other protic solvents in bioactive α,β-unsaturated ketones synthesis_*, Sustainable Chemistry and Pharmacy, Volume 16, June 2020, 100250 DOI: https://doi.org/10.1016/j.scp.2020.100250

# L. Sharma, T. Botari, C.S. Tiwary, and A. Halder, *_Hydrogen Evolution at the In Situ MoO3/MoS2 Heterojunctions Created by Nonthermal O2 Plasma Treatment_*, ACS Appl. Energy Mater. 2020, DOI: https://doi.org/10.1021/acsaem.0c00369

# P.P.G. Taucce, J.S. Nascimento, C.C. Trevisan, F.S.F. Leite, D.J. Santana, C.F.B. Haddad and M.F. Napoli, *_A New Rupicolous Species of the Pristimantis conspicillatus Group (Anura: Brachycephaloidea: Craugastoridae) from Central Bahia, Brazil_*, J. of Herpetology, 54(2):245-257 (2020), DOI: https://doi.org/10.1670/19-114

# L.J. Krayer, K.J. Palm, C. Gong, A. Torres, C.E.P. Villegas, A.R. Rocha, M.S. Leite and J.N Munday, *_Enhanced near-infrared photoresponse from nanoscale AgAu alloyed films_*, ACS Photonics 2020, Publication Date:May 28, 2020, DOI: https://doi.org/10.1021/acsphotonics.0c00140

# D.L.Z. Caetano, S.J. de Carvalho, R. Metzler and A.G. Cherstvy, *_Critical adsorption of multiple polyelectrolytes onto a nanosphere: splitting the adsorption–desorption transition boundary_*,y. J. R. Soc. Interface 17: 20200199. Published:24 June 2020, DOI: https://doi.org/10.1098/rsif.2020.0199

# M. Lianza, M.H. Verdan, J.P. de Andrade, F. Poli, L.C. de Almeida, L.V. Costa-Lotufo, Á.C. Neto, S.C.C. Oliveira, J.Bastida, A.N.L. Batista, J.M. Batista Jr. and W.S. Borges, *_Isolation, Absolute Configuration and Cytotoxic Activities of Alkaloids from Hippeastrum goianum (Ravenna) Meerow (Amaryllidaceae)_*, J. Braz. Chem. Soc., Vol. 00, No. 00, 1-11, 2020, DOI: http://dx.doi.org/10.21577/0103-5053.20200116

# D.R. da Costa, M. S. Palmero, J.A. Méndez-Bermúdez, K.C. Iarosz, J.D. Szezech Jr and A.M. Batista, *_Tilted-hat mushroom billiards: Web-like hierarchical mixed phase space_*, Communications in Nonlinear Science and Numerical Simulation, Volume 91, December 2020, 105440, DOI: https://doi.org/10.1016/j.cnsns.2020.105440

# G.S.L.Fabris, C.A. Paskocimas, J.R. Sambrano and R. Paupitz, *_New 2D nanosheets based on the octa-graphene_*, Journal of Solid State Chemistry, Volume 290, October 2020, 121534, DOI: https://doi.org/10.1016/j.jssc.2020.121534

# A.A. Kitos, D.A. Gálico, R. Castañeda, J.S. Ovens, M. Murugesu, and J.L. Brusso, *_Stark Sublevel-Based Thermometry with Tb(III) and Dy(III) Complexes Cosensitized via the 2-Amidinopyridine Ligand_*, Inorg. Chem. 2020, 59, 15, 11061–11070, Publication Date:July 17, 2020, DOI: https://doi.org/10.1021/acs.inorgchem.0c01534

# M.R.Pereira Cabral, M. Cecchetto, J.M. Batista Jr, A.N.L. Batista, M.A. Foglio, A.L.T.G. Ruiz, M.R.B. do Carmo, W.F. da Costa, D.C. Baldoqui and M.H. Sarragiotto, *_Cytotoxic sesquiterpene lactones from Campuloclinium macrocephalum (=Eupatorium macrocephalum)_*, Phytochemistry, Volume 179, November 2020, 112469, DOI: https://doi.org/10.1016/j.phytochem.2020.112469

# M.R. de Amorim, E.M.K. Wijeratne, S. Zhou, A.E. Arnold, A.N.L. Batista, J.M.Batista, L.C.dos Santos and A.A.L. Gunatilaka, *_An epigenetic modifier induces production of 3-(4-oxopyrano)-chromen-2-ones in Aspergillus sp. AST0006, an endophytic fungus of Astragalus lentiginosus_*, Tetrahedron, Available online 22 August 2020, 131525, DOI: https://doi.org/10.1016/j.tet.2020.131525

# G. Zazeri, A.P.R. Povinelli, M. de F. Lima and M.L. Cornélio, *_The Cytokine IL-1β and Piperine Complex Surveyed by Experimental and Computational Molecular Biophysics_*, Biomolecules 2020, 10, 1337, Published:18 September 2020; DOI: http://doi.org/10.3390/biom10091337 

# J.A.C. Guedes, Y.G. Santiago, L. dos R. Luz, M.F.S. Silva, C.M.C. Ramires, M.A.C. de Lima, V.R. de Oliveira, C.do Ó Pessoa, K.M. Canuto, E.S. de Brito, M.F. Lima, R.E. Alves, D. Zampieri, R.F. do Nascimento and G.J. Zocolo, *_Comparative analyses of metabolic fingerprint integrated with cytotoxic activity and in silico approaches of the leaves extract of Spondias mombin L. and Spondias tuberosa Arr. Cam. from Northeast, Brazil_*, Phytochemistry Letters, Volume 40, December 2020, Pages 26-36, DOI: https://doi.org/10.1016/j.phytol.2020.09.003

# R.S. Ambekar, E.F. Oliveira, B. Kushwaha, V. Pal, L.D. Machado, S.M. Sajadi, R.H. Baughman, P.M. Ajayan, A.K. Roy, D.S. Galvao and C.S. Tiwary, *_On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks_*, Additive Manufacturing, Available online 28 September 2020, 101628, DOI: https://doi.org/10.1016/j.addma.2020.101628

# V.Y. Suzuki, L.H.C. Amorin, N.H.de Paula, A.R. Albuquerque, M.S. Li, J.R. Sambrano, E.Longo, F.A. La Porta, *_New insights into the nature of the bandgap of CuGeO3 nanofibers: Synthesis, electronic structure, and optical and photocatalytic properties_*, Materials Today Communications, Available online 28 September 2020, 101701, DOI: https://doi.org/10.1016/j.mtcomm.2020.101701

# G.B. Santos, I. Oliveira, J.L. Gasche, J. Militzer and C.E. Baccin, *_Stent-Induced Vascular Remodeling in Two-Step Stent-Assisted Coiling Treatment of Brain Aneurysms: A Closer Look Into the Hemodynamic Changes During the Stent Healing Period_* , J Biomech Eng., Paper No: BIO-20-1247, DOI: https://doi.org/10.1115/1.4048645, Published Online: October 2, 2020

# A.A.S. Gomes, F.F. Cardoso, M.F. Souza, C.L.P. Oliveira, D. Perahia, A.J. Magro and M.R.M. Fontes , *_The allosteric activation mechanism of a phospholipase A2-like toxin from Bothrops jararacussu venom: a dynamic description_*, Scientific Reports volume 10, Article number: 16252 (2020), Published: 01 October 2020, DOI: https://doi.org/10.1038/s41598-020-73134-9

# A.A.S. Gomes, F.F. Cardoso, M.F. Souza, C.L.P. Oliveira , D. Perahia, A.J. Magro and M.R.M. Fontes, *_The allosteric activation mechanism of a phospholipase A2-like toxin from Bothrops jararacussu venom: a dynamic description_*, Scientific Reports (Nature Publisher Group); London Vol. 10, Ed. 1, (2020), DOI: https://doi.org/10.1038/s41598-020-73134-9

# J.V. Paulin, A. Batagin-Neto, P. Meredith, C.F.O. Graeff and A.B. Mostert, *_Shedding Light on the Free Radical Nature of Sulfonated Melanins_*, The Journal of Physical Chemistry B Article ASAP, DOI: https://doi.org/10.1021/acs.jpcb.0c08097

# G.L. Rech, A.L. Martinotto, N.M. Balzaretti and C.A. Perottoni, *_Fitting of interatomic potentials by a differential evolution algorithm_*, Computational Materials Science, Volume 187, 1 February 2021, 109929, DOI: https://doi.org/10.1016/j.commatsci.2020.109929

# A.P.P.K. Hendges, E.F. dos Santos, S.D. Teixeira, F.S. Santana, M.M. Trezzi, A.N.L. Batista, J.M. Batista Jr., V.A. de Lima, F.A. Marques and B.H.L.N.S. Maia, *_Phytotoxic Neocassane Diterpenes from Eragrostis plana_*, J. Nat. Prod., Publication Date:November 17, 2020, DOI: https://doi.org/10.1021/acs.jnatprod.0c00324

# P.P.G. Taucce, C.E. Costa-Campos, Célio F.B. Haddad and T.R. de Carvalho, *_A New Amazonian Species of the Diminutive Frog Genus Adelophryne (Anura: Brachycephaloidea: Eleutherodactylidae) from the State of Amapá, Northern Brazil_*, Copeia (2020) 108 (4): 746–757., DOI: https://doi.org/10.1643/CH-19-254

# J.P.L.F. Cairo, D. Cannella, L.C. Oliveira, T.A. Gonçalves, M.V. Rubio, C.R.F. Terrasan, R. Tramontina, L.S. Mofatto, Ma.F. Carazzolle, W. Garcia, C. Felby, A. Damasio, P.H. Walton and F. Squina, *_On the roles of AA15 lytic polysaccharide monooxygenases derived from the termite Coptotermes gestroi_*, Journal of Inorganic Biochemistry, Available online 23 November 2020, 111316, DOI: https://doi.org/10.1016/j.jinorgbio.2020.111316

# B.S.S. Leal, M.M. Brandão, C. Palma-Silva & F. Pinheiro , *_Differential gene expression reveals mechanisms related to habitat divergence between hybridizing orchids from the Neotropical coastal plains_*, BMC Plant Biology volume 20, Article number: 554 (2020), DOI: https://doi.org/10.1186/s12870-020-02757-x

# Ruddy L. Mesa, Javier E. L. Villa, Sabir Khan, Rafaella R. Alves Peixoto, Marcelo A. Morgano, Luís Moreira Gonçalves, Maria D. P. T. Sotomayor and Gino Picasso, *_Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption_*, Nanomaterials 2020, 10(12), 2541; DOI: https://doi.org/10.3390/nano10122541

# G. Zazeri, A.P.R. Povinelli, M.F. Lima and M.L. Cornélio, *_Detailed Characterization of the Cooperative Binding of Piperine with Heat Shock Protein 70 by Molecular Biophysical Approaches_*, Biomedicines 2020, 8, 629; DOI: https://doi.org/10.3390/biomedicines8120629

# M.A.G.V. Jr., D.A. Teixeira, D.L. Azevedo, G.T. Feliciano, A.V. Benedetti and C.S. Fugivara, *_Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies_*, Front. Chem., 31 May 2017, DOI: https://doi.org/10.3389/fchem.2017.00032

# J.F. da Silva, Í.P.Caruso and E.D. Filho , *_Interaction between iron ion and dipole carbon monoxide inside spherical cavities_*, The European Physical Journal D volume 75, Article number: 22 (2021), DOI: https://doi.org/10.1140/epjd/s10053-020-00018-y

# D.R. da Costa, J.G.S. Rocha, L,S. de Paiva, R.O. Medrano-T, *_Logistic-like and Gauss coupled maps: The born of period-adding cascades_*, Chaos, Solitons & Fractals

Volume 144, March 2021, 110688, DOI: https://doi.org/10.1016/j.chaos.2021.110688

# C.R.S. Camilo, J.R. Ruggiero and A.S. de Araujo, *_A method for detection of permeation events in Molecular Dynamics simulations of lipid bilayers_*, bioRxiv, DOI: https://doi.org/10.1101/2021.01.20.427278

# A.P.C. Siqueira, E.Y. Ionashiro, G. Bannach, A.R. de Souza, N.H. Morgon, M.A. Soares, A.B. Siqueira and M.I.G. Leles, *_Spectroscopy And Thermal Studies Of Valsartan Compounds With Metals Mn(Ii), Fe(Ii), Co(Ii), Ni(Ii), Cu(Ii) And Zn(Ii) In The Solid State_*, Thermochimica Acta, 2021, 178892, ISSN 0040-6031, DOI: https://doi.org/10.1016/j.tca.2021.178892.

# I.L. Oliveira, G.B. Santos, J. Militzer, C.E. Baccin, R. T. Tatit and J. L. Gasche , *_A longitudinal study of a lateral intracranial aneurysm: identifying the hemodynamic parameters behind its inception and growth using computational fluid dynamics_*, Journal of the Brazilian Society of Mechanical Sciences and Engineering volume 43, Article number: 138 (2021), DOI: https://doi.org/10.1007/s40430-021-02836-6

# Maria Tereza C. Thomé Bryan C. Carstens Miguel T. Rodrigues João Alexandrino Célio F. B. Haddad, *_Genomic data from the Brazilian sibilator frog reveal contrasting pleistocene dynamics and regionalism in two South American dry biomes_*, J Biogeogr. 2021; 00: 1– 12, DOI: https://doi.org/10.1111/jbi.14064

# K. Sanches, R.V.R.Dias, P.H.da Silva, I.P.Caruso, M.A.Fossey, F.P.de Souza, L.C.de Oliveira and F.A.Melo *_Thermodynamic profile and molecular modeling of the interaction between Grb2 dimer and flavonoids Rutin and Morin_*, Journal of Molecular Structure ,2021, 130164, DOI: https://doi.org/10.1016/j.molstruc.2021.130164

# F.C. Freitas, P.H.B. Ferreira, D.C. Favaro, and R.J. de Oliveira , *_Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides_*, J. Chem. Inf. Model. 2021, Publication Date:February 23, 2021, DOI: https://doi.org/10.1021/acs.jcim.0c01320

# I. Oliveira , G.B. Santos , J.L. Gasche , J. Militzer and C.E. Baccin, *_Non-Newtonian Blood Modeling in Intracranial Aneurysm Hemodynamics: Impact On the WSS and OSI Metrics for Ruptured and Unruptured Cases_*, J Biomech Eng., Paper No: BIO-20-1140, DOI: https://doi.org/10.1115/1.4050539

# I.L. Oliveira , G.B. Santos , J.L. Gasche , J. Militzer , C.E. Baccin, *_Non-Newtonian Blood Modeling in Intracranial Aneurysm Hemodynamics: Impact on the Wall Shear Stress and Oscillatory Shear Index Metrics for Ruptured and Unruptured Cases_*, J Biomech Eng. Jul 2021, 143(7): 071006 (12 pages), Published Online: April 5, 2021, Paper No: BIO-20-1140, DOI: https://doi.org/10.1115/1.4050539

# V.S. Londero, T.A. Costa-Silva, G.M. Antar, J.B. Baitello, L.V. F. de Oliveira, F.F. Camilo, A.N. L. Batista, J.M. Batista Jr., A.G. Tempone, and J.H.G. Lago, *_Antitrypanosomal Lactones from Nectandra barbellata_*, J. Nat. Prod. 2021, XXXX, XXX, XXX-XXX, Publication Date:April 15, 2021, DOI: https://doi.org/10.1021/acs.jnatprod.0c01303

# S. Siddique, C.C. Gowda, R. Tromer, S. Demiss, A.R.S. Gautam, O.E. Femi, P. Kumbhakar*, D.S. Galvao*, A. Chandra*, and C.S. Tiwary, *_Scalable Synthesis of Atomically Thin Gallium Telluride Nanosheets for Supercapacitor Applications_*, ACS Appl. Nano Mater. 2021, Publication Date:April 23, 2021, DOI: https://doi.org/10.1021/acsanm.1c00428

# D.S. Alvares, I.B. Santana Martins, T.G. Viegas, M.S. Palma, A.S. de Araujo, S.J. de Carvalho and J.R. Neto, *_Modulatory Effects of Acidic pH and Membrane Potential on the Adsorption of pH-Sensitive Peptides to Anionic Lipid Membrane_*, Membranes 2021, 11, 307, DOI: https://doi.org/10.3390/membranes11050307

# G.S.C. Silva , F.F. Roxo, B.F. Melo L.E. Ochoa, F.A. Bockmann, M.H. Sabaj, F.C. Jerep, F. Foresti, R.C. Benine and C.Oliveira, *_Evolutionary history of Heptapteridae catfishes using ultraconserved elements (Teleostei, Siluriformes)_*, Zool Scr. 2021; 00: 1– 12. DOI: https://doi.org/10.1111/zsc.12493

# B.S.S. Leal, C.J.N. Chaves, V.A. Graciano, C. Boury, L.A.P. Huacre, M. Heuertz and C. Palma-Silva, *_Evidence of local adaptation despite strong drift in a Neotropical patchily distributed bromeliad_*, Heredity (2021). DOI: https://doi.org/10.1038/s41437-021-00442-9

# J.P. Cachaneski-Lopes & A. Batagin-Neto, *_Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study_*, J Nanostruct Chem (2021). DOI: https://doi.org/10.1007/s40097-021-00408-7

# F.L.M. López, S. Khan, G. Picasso and M.D.P.T. Sotomayor, *_A novel highly sensitive imprinted polymer-based optical sensor for the detection of Pb(II) in water samples_*, Environmental Nanotechnology, Monitoring & Management, Available online 12 June 2021, 100497, DOI: https://doi.org/10.1016/j.enmm.2021.100497

# C. Li, X. Zhang, E.F. Oliveira, A.B. Puthirath, M.R. Neupane, J.D. Weil, A.G. Birdwell, T.G. Ivanov, S. Kong, T. Gray, H. Kannan, A. Biswas, R. Vajtai, D.S. Galvao and P.M. Ajayan, *_Systematic comparison of various oxidation treatments on diamond surface_*, Carbon, Available online 17 June 2021 ,DOI: https://doi.org/10.1016/j.carbon.2021.06.050

# A.B. Puthirath, E.F. Oliveira, G. Gao, N. Chakingal, H. Kannan, C. Li, X. Zhang, A. Biswas, M.R. Neupane, B.B. Pate, D.A. Ruzmetov, A.G. Birdwell, T.G. Ivanov, D.S. Galvao*, R. Vajtai, and P.M. Ajayan, *_Oxygenation of Diamond Surfaces via Hummer’s Method_*, Chem. Mater. 2021, XXXX, XXX, XXX-XXX, Publication Date:June 24, 2021, DOI: https://doi.org/10.1021/acs.chemmater.1c00772

# R.B. Viana, A.C.P. Machado, L.S. Marques, M.Z.Modolo, D.O. Santos, *_Unravelling the diarsenic hydrides: reactivity and spectroscopic properties_*, Journal of Molecular Structure, Available online 27 June 2021, 130971, DOI: https://doi.org/10.1016/j.molstruc.2021.130971

# G. Zazeri, A.P.R. Povinelli, N.M. Pavan, D.R. Carvalho, C.L. Cardoso, V.F. Ximenes, *_Experimental Studies and Computational Modeling on Cytochrome C Reduction by Quercetin: the role of oxidability and binding affinity_*, Journal of Molecular Structure, Available online 29 June 2021, 130995, DOI: https://doi.org/10.1016/j.molstruc.2021.130995

# P.H.G.Guedes, J.G.Brussasco, A.C.R.Moço, D.D.Moraes, J.M.R.Flauzino, L.F.G.Luz, M.T.G.Almeida, Má.N.Soares, R.J.Oliveira, J.M.Madurro and A.G.Brito-Madurro, *_Ninhydrin as a novel DNA hybridization indicator applied to a highly reusable electrochemical genosensor for Candida auris_*, Talanta, Available online 8 July 2021, 122694, DOI: https://doi.org/10.1016/j.talanta.2021.122694

# M.T.C. Thomé, B.C. Carstens, M.T. Rodrigues, P.M. G. Jr, J. Alexandrino and C.F.B. Haddad, *_A role of asynchrony of seasons in explaining genetic differentiation in a Neotropical toad._*, Heredity (2021). DOI: https://doi.org/10.1038/s41437-021-00460-7

# G.S.C. Silva, B.F. Melo, F.F. Roxo, L.E. Ochoa, O.A. Shibatta, .H. Sabaj and C. Oliveira, *_Phylogenomics of the bumblebee catfishes (Siluriformes: Pseudopimelodidae) using ultraconserved elements_*, Journal of Zoological Systematics and Evolutionary Research, 00, 1– 11. DOI: https://doi.org/10.1111/jzs.12513

# H.M. Campos, F.A.S. Lazzarin and A.V. Pantaleão, *_Solution of AePW-2 Test Cases Using Open-Source Code_*, International Journal of Advanced Engineering Research and Science (IJAERS), ISSN: 2349-6495(P) | 2456-1908(O), Vol-8, Issue-6; Jun, 2021, DOI: https://dx.doi.org/10.22161/ijaers.86.34

# J. V. Paulin, A. Batagin-Neto, B. Naydenov, K. Lips and C. F. O. Graeff, *_High-Field/High-Frequency EPR spectroscopy on synthetic melanin: on the origin of carbon-centered radicals_*, Mater. Adv., 2021, DOI: https://doi.org/10.1039/D1MA00446H.

# G.S.L. Fabris, C.A. Paskocimas, J.R.Sambrano and R. Paupitz, *_One- and two-dimensional structures based on gallium nitride, Journal of Solid State Chemistry_*, Available online 16 August 2021, 122513, DOI: https://doi.org/10.1016/j.jssc.2021.122513

# M.J.S. Oliveira, C.S. Martin, R.J.G. Rubira, A. Batagin-Neto, C.J.L. Constantino and R.F. Aroca, *_Surface-enhanced Raman scattering of thiram: Quantitative and theoretical analyses_*, Journal of Raman Spectroscopy, First published: 15 August 2021, DOI: https://doi.org/10.1002/jrs.6222

# A.B. Puthirath, A.P. Balan, E.F. Oliveira, V.Sreepal, F.C.R Hernandez, G. Gao, N. Chakingal, L.M. Sassi, P. Thibeorchews, G. Costin, R. Vajtai, D.S. Galvao, R.R. Nair, and P.M. Ajayan, *_Apparent Ferromagnetism in Exfoliated Ultrathin Pyrite Sheets_*,J. Phys. Chem. C 2021, XXXX, XXX, XXX-XXX, Publication Date:August 23, 2021, DOI: https://doi.org/10.1021/acs.jpcc.1c04977

# R.S. Ambekar, E.F. Oliveira, B. Kushwaha, V. Pal, P.M. Ajayan, A.K. Roy, D.S. Galvao, C.S.Tiwary, *_Flexure resistant 3D printed zeolite-inspired structuresAdditive Manufacturing_*, Available online 17 September 2021, 102297, DOI: https://doi.org/10.1016/j.addma.2021.102297

# D.L.Z. Caetano, S.J. de Carvalho, G.V. Bossa, and S. May, *_Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions_*, Phys. Rev. E 104, 034609 – Published 23 September 2021

# V.G. Contessoto, P.H.B. Ferreira, J. Chahine, V.B.P. Leite, and R.J. Oliveira, *_Small Neutral Crowding Solute Effects on Protein Folding Thermodynamic Stability and Kinetics_*, J. Phys. Chem. B 2021, Publication Date:October 13, 2021, DOI: https://doi.org/10.1021/acs.jpcb.1c07663

# C.J.N. Chaves, B.S.S. Leal, D.R. Rossatto, U. Berger & C. Palma-Silva, *_Deforestation is the turning point for the spreading of a weedy epiphyte: an IBM approach_*, Sci Rep 11, 20397 (2021). DOI: https://doi.org/10.1038/s41598-021-99798-5

# J.Ben, A.L.Martinotto, G.L.Rech, J.E.Zorzi, C.A.Perottoni, *_Thermal expansion of continuous random networks of carbon_*, Journal of Non-Crystalline Solids Volume 576, 15 January 2022, 121260, DOI: https://doi.org/10.1016/j.jnoncrysol.2021.121260

# A.G.D.A.Fernandes, R.B. Viana, R. Moreno-Fuquen, C.C. Gatto, E.S. Lang, Ma.Z. Modolo, A.K.S ilva, S.S. Lemos, A. Hagenbach, Ulrich Abram, V.M.Deflon, *_Characterization of oxorhenium(V) complexes with a benzyldi, hiocarbazate ligand: synthesis, spectroscopic and DFT analysis_*, Journal of Molecular Structure, Available online 8 November 2021, 131875, DOI: https://doi.org/10.1016/j.molstruc.2021.131875

# J.P.B. Cuba, G.G.B. Alves, L.A. Galindo, J.V. Paulin and A. Batagin-Neto, *_Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures._*, J Mol Model 27, 362 (2021), DOI: https://doi.org/10.1007/s00894-021-04982-z

# G.P. Oliveira, B.H. Barboza, Augusto Batagin-Neto, *_Polyaniline-based gas sensors: DFT study on the effect of side groups_*, Computational and Theoretical Chemistry, Volume 1207, 2022, 113526, ISSN 2210-271X, DOI: https://doi.org/10.1016/j.comptc.2021.113526.

# K.W.Bø Hunvik, P. Loch, D. Wallacher, A. Kirch, L.P. Cavalcanti, M. Rieß, M. Daab, V. Josvanger, S. Grätz, F. Yokaichiya, K.D. Knudsen, C.R. Miranda, J. Breu, and J. Otto Fossum, *_CO2 Adsorption Enhanced by Tuning the Layer Charge in a Clay Mineral_*, Langmuir 2021, 37, 49, 14491–14499, Publication Date:December 1, 2021, DOI: https://doi.org/10.1021/acs.langmuir.1c02467

# L.M.Leidens, D.Matté, G.L.Rech, J.E.Zorzi, A.F.Michels, F.Alvarez, C.A.Perottoni and C.A.Figueroa, *_Different desorption rates prompting an indirect isotopic effect on nanoscale friction_*, Applied Surface Science Advances, Volume 7, February 2022, 100201, DOI: https://doi.org/10.1016/j.apsadv.2021.100201

# M.R. de Amorim, T.A. Paz, L. da S. Pinto, F. Hilário, C.L. Zanini, A.C.C. Aguiar, D.E.S. Silva, M. Furlan, R.V.C. Guido, T.M. Bauab, A.V. de G. Netto, L.C. dos Santos, *_New Isoquinoline Alkaloids from Paraphaeosphaeria sporulosa F03, a Fungal Endophyte Isolated from Paepalanthus planifolius_*, Planta Med. 2022 Jan 19. DOI: https://doi.org/10.1055/a-1706-4642. Epub ahead of print. PMID: 35045581.

# C.E. Junkermeier, G. Psofogiannakis and R. Paupitz, *_Covalent adsorption of functional groups on N-carbophenes_*, 2022 Mater. Res. Express in press, DOI: https://doi.org/10.1088/2053-1591/ac4c19

# J.A. de Oliveira, H.M.J. de Mendonça, V.A. Favarim, R.E. de Carvalho and E.D. Leonel , *_Boundary crises and supertrack orbits in the Gauss map_*, Eur. Phys. J. Spec. Top. (2022). DOI: https://doi.org/10.1140/epjs/s11734-021-00402-8

# J.R. Gubiani, D.I. Bernardi, C.C.P. De Paula, M.H.R. Seleghim, A.G. Ferreira, A.N.L. Batista, J.M. Batista Jr., L.F.P. Oliveira, S.P. Lira, J.E. Burdette and R.G.S. Berlinck, *_Absolute configuration of cytotoxic anthraquinones from a Brazilian cave soil-derived fungus, Aspergillus sp. SDC28_*, Arch. Pharm. 2022, e2100441. DOI: https://doi.org/10.1002/ardp.202100441

# T. Bresolin, T.L. Passafaro, C. U. Braz, A.A.C. Alves, R. Carvalheiro, L.A.L. Chardulo, G.J.M. Rosa and L.G. de Albuquerque, *_Investigating potential causal relationships among carcass and meat quality traits using structural equation model in Nellore cattle_*, Meat Science, Available online 14 February 2022, 108771, DOI: https://doi.org/10.1016/j.meatsci.2022.108771

# L.L. Manetti, I.L. Oliveira and E.M. Cardoso, *_Thermal efficiency of open-cell metal foams: Impact of foam thickness by comparing correlations and numerical modeling_*, Applied Thermal Engineering, Volume 207, 5 May 2022, 118219, DOI: https://doi.org/10.1016/j.applthermaleng.2022.118219

# R.R. de Sousa, A. Morbidelli, R. Gomes, E.V. Neto, A. Izidoro and A.A. Alves, *_Dynamical origin of the Dwarf Planet Ceres_*, Icarus, Available online 18 February 2022, 114933, DOI: 

https://doi.org/10.1016/j.icarus.2022.114933

# C.R.S. Camilo, J.R. Ruggiero and A.S. de Araujo, *_A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers_*, Braz J Phys 52, 62 (2022). DOI: https://doi.org/10.1007/s13538-022-01071-1

# A.K. da Silva, M.M. Santos, P.A. Candido, É.O. Lopes, F.R. Pavan, Z.A. Carneiro, M.V. da Silva, C.J.F. de Oliveira, A.A. Batista, R.J. de Oliveira, V.M. Deflon, P.I.S. Maia, *_Gold(III) heteroleptic complexes with SNS-thiosemicarbazonate ligands as cytotoxic agents: experimental and computational insights into the mechanism of action, Polyhedron_*,2022, 115767, ISSN 0277-5387, DOI: https://doi.org/10.1016/j.poly.2022.115767

# L.P. da Silva, C.H. Marchi, M. Meneguette, A.C. Foltran, *_Robust RRE technique for increasing the order of accuracy of SPH numerical solutions_*, DOI: https://doi.org/10.1016/j.matcom.2022.03.016

# J.P. Cachaneski-Lopes, and A. Batagin-Neto, *_Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study_*, Polymers 2022, 14, 1354. DOI: https://doi.org/10.3390/polym14071354

# L.P. da Silva, C.H. Marchi, M. Meneguette and A.C. Foltran, *_Robust RRE technique for increasing the order of accuracy of SPH numerical solutions_*, Mathematics and Computers in Simulation, DOI: https://doi.org/10.1016/j.matcom.2022.03.016

# S. Malik, A. Khan, G. Rahman, N. Ali, H. Khan, S. Khan and M.D.P.T. Sotomayor, *_Core-shell magnetic molecularly imprinted polymer for selective recognition and detection of sunset yellow in aqueous environment and real samples_*, Environmental Research, Volume 212, Part A, September 2022, 113209, DOI: https://doi.org/10.1016/j.envres.2022.113209

# D.R. da Costa, M. Hansen, M.R. Silva and E.D. Leonel, *_Tangent Method and Some Dynamical Properties of an Oval-Like Billiard_*, International Journal of Bifurcation and ChaosVol. 32, No. 04, 2250052 (2022), DOI: https://doi.org/10.1142/S0218127422500523

# A. Plácido, C.P. do Amaral, C. Teixeira, A. Nogueira, J. Brango-Vanegas, E.A. Barbosa, D.C. Moreira, A.É. Silva-Carvalho, M.G. da Silva, J.N. Dias, P. Albuquerque, F. Saldanha-Araújo, F.C.D.A. Lima, A. Batagin-Neto, S. Kuckelhaus, L.J. Bessa, J. Freitas, G.D. Brand, N.C. Santos, J.B. Relvas, P. Gomes, J.R.S.A. Leite and P. Eaton, *_Neuroprotective effects on microglia and insights into the structure–activity relationship of an antioxidant peptide isolated from Pelophylax perezi_*,J Cell Mol Med. 2022;00:1–15, Accepted: 22 February 2022, DOI: https://doi.org/10.1111/jcmm.17292 

# M.M. Tavares, M. Ferro, B.S.S. Leal, C. Palma-Silva, *_Speciation with gene flow between two Neotropical sympatric species (Pitcairnia spp.: Bromeliaceae)_*, Ecology and Evolution. 2022;12:e8834., DOI: https://doi.org/10.1002/ece3.8834

# E.S. Alvarenga, B.N.S. Pinto, A.R. Santos, W.F. Oliveira, V.F. de Paula, M.N. Oliveira, J.M.B. Junior and A.N.L. Batista, *_Structural elucidation by NMR assisted by DFT calculations of a novel natural product from Conchocarpus mastigophorus (Rutaceae)_*, Asian J. Org. Chem., Accepted Author Manuscript,First published 05 May 2022, DOI: https://doi.org/10.1002/ajoc.202200182

# R.B. Viana, R.M.L. Savedra, A.B.F. da Silva, *_A mechanistic view of the reaction between phosphine and fluorine atom: insights into PH3F isomers_*, Computational and Theoretical Chemistry, Available online 31 May 2022, 113769 DOI: https://doi.org/10.1016/j.comptc.2022.113769

# C.Y. Shao, Y.J. Tan, C.G. Shao, K. Lin and W.L. Qian, *_Qusinormal oscillations and late-time tail of massless scalar perturbations of a magnetized black hole in Rastall gravity_*, Chinese Physics C, DOI: https://doi.org/10.1088/1674-1137/ac7855

# M.A.B. Baldassa, R.V.R. Dias, L.C. Oliveira and E. Feitosa, *_Aqueous mixtures of cornstarch and Pluronic® F127 studied by experimental and computational techniques_*, Food Research International, Available online 22 June 2022, 111515, DOI: https://doi.org/10.1016/j.foodres.2022.111515

# C.B. Pravda, T. Hegedűs, E.F. Oliveira, D. Berkesi, Á. Szamosvölgyi, Z. Kónya, R. Vajtai and Á. Kukovecz, *_Hexagonal Boron Nitride Nanosheets Protect Exfoliated Black Phosphorus Layers from Ambient Oxidation_*, Adv. Mater. Interfaces 2022, 2200857, First published: 20 July 2022, DOI: https://doi.org/10.1002/admi.202200857

# C. Li, E.F. Oliveira, X. Zhang, A. Biswas, S. Roy, A.B. Puthirath, D.A. Ruzmetov, M.R. Neupane, J.D. Weil, A.G. Birdwell, T.G. Ivanov, T. Terlier, T. Gray, H. Kannan, R. Vajtai, D.S. Galvao and P.M. Ajayan, *_Amination of Boron-Doped Diamond Surfaces_*, Chem. Mater. 2022, XXXX, XXX, XXX-XXX, Publication Date:August 2, 2022, DOI: https://doi.org/10.1021/acs.chemmater.2c00711

# N.F.A. Neto, J.C. Angelico, M.R.S Pelissari, L.P. Camargo, R.P. Simões, L.H. Dall’Antonia and J.H.D. da Silva , *_Reactive sputtering deposition of Co3O4 films and an evaluation of its use as an electrochemical sensor for ascorbic acid_*, J Mater Sci: Mater Electron (2022). https://doi.org/10.1007/s10854-022-08804-7, DOI: https://doi.org/10.1007/s10854-022-08804-7

# K. Zuo, X. Zhang, X. Huang, E.F. Oliveira, H. Guo, T. Zhai, W. Wang, P.J.J. Alvarez, M. Elimelech, P.M. Ajayan, J. Lou and Q. Li, *_Ultrahigh resistance of hexagonal boron nitride to mineral scale formation_*, Nat Commun 13, 4523 (2022). https://doi.org/10.1038/s41467-022-32193-4, DOI: https://doi.org/10.1038/s41467-022-32193-4

# A.J.F.C. Fernandes, L.C. Bertozo, A.P.R. Povinelli, G. Zazeri, A.R. Souza, N.H. Morgon and V.F. Ximenes, *_4-Dimethylamino-beta-nitrostyrene, a fluorescent solvatochromic probe to estimate the apparent dielectric constant in serum albumin: Experimental and molecular dynamics studies_*, Journal of Photochemistry and Photobiology A: Chemistry,Volume 433,2022,114197,ISSN 1010-6030,DOI: https://doi.org/10.1016/j.jphotochem.2022.114197.

# R.J.de Oliveira, *_Biotinylation Eliminates the Intermediate State of Top7 Designed with an HIV-1 Epitope_*, J. Phys. Chem. B 2022, Publication Date:September 19, 2022, DOI: https://doi.org/10.1021/acs.jpcb.2c04969

# K.W.B. Hunvik, R.J.S. Lima, A. Kirch, P. Loch, P.M. Røren, M.H. Petersen, S. Rudić, V.G. Sakai, K.D. Knudsen, C.R. Miranda, J. Breu, J.O Fossum and H.N. Bordallo, *_Influence of CO2 on Nanoconfined Water in a Clay Mineral_*, J. Phys. Chem. C 2022, Publication Date:October 2, 2022, DOI: https://doi.org/10.1021/acs.jpcc.2c03310

# B. Pacakova, P.E. Vullum, A. Kirch, J. Breu, C.R. Miranda and J.O Fossum, *_Large bandgap insulating superior clay nanosheets._*, MRS Bulletin (2022), DOI: https://doi.org/10.1557/s43577-022-00349-8

# I.L.Oliveira, P.Cardiff, C.E.Baccin and J.L.Gasche, *_A numerical investigation of the mechanics of intracranial aneurysms walls: Assessing the influence of tissue hyperelastic laws and heterogeneous properties on the stress and stretch fields_*, Journal of the Mechanical Behavior of Biomedical Materials, 2022, 105498, ISSN 1751-6161, DOI: https://doi.org/10.1016/j.jmbbm.2022.105498

# A.N.L. Batista, M.F. Brito, J.M. Batista Jr. and A.L. Valverde, *_Plakilactone J: Structure and absolute configuration_* ,Tetrahedron Letters, 2022, 154241, ISSN 0040-4039, DOI: https://doi.org/10.1016/j.tetlet.2022.154241. 

 (https://www.sciencedirect.com/science/article/pii/S0040403922007262)

# T. Kotoulas, M.H.M. Morais and G. Voyatzis, *_The phase space structure of retrograde mean motion resonances with Neptune: the 4/5, 7/9, 5/8 and 8/13 cases_*, Celest Mech Dyn Astron 134, 52 (2022). DOI: https://doi.org/10.1007/s10569-022-10106-3

# Y. liu, W.L. Qian, S. Chen and R.H. Yue, *_Black hole shadow in f(R) gravity with nonlinear electrodynamics_*,2022 Chinese Phys. C, DOI: https://doi.org/10.1088/1674-1137/aca4bc

# J. Velasco, A.G.V. Sepulchro, P.M.R. Higasi, V.O.A. Pellegrini, D. Cannella, L.C. de Oliveira, I. Polikarpov, and F. Segato, *_Light Boosts the Activity of Novel LPMO from Aspergillus fumigatus Leading to Oxidative Cleavage of Cellulose and Hemicellulose_*, ACS Sustainable Chem. Eng. 2022, 10, 50, 16969–16984, Publication Date:December 8, 2022, DOI: https://doi.org/10.1021/acssuschemeng.2c06281

# A. Dematei, S.R. Costa, D.C. Moreira, E.A. Barbosa, L.F.F. Albuquerque, A.G. Vasconcelos, T. Nascimento, P.C. Silva, A.É. Silva-Carvalho, F. Saldanha-Araújo, M.C.S. Mancini, L.G.S. Ponte, R.M.N. Bezerra, F.M. Simabuco, A. Batagin-Neto, G. Brand, T.K.S. Borges, P. Eaton and J.R.S.A. Leite, *_Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni)_*, J. Nat. Prod. 2022, Publication Date:December 12, 2022, DOI: https://doi.org/10.1021/acs.jnatprod.2c00304

# R.V.R. Dias, C.T.A. Ferreira, P.A. Jennings, P.C. Whitford, and L. C. de Oliveira, *_Csk αC Helix: A Computational Analysis of an Essential Region for Conformational Transitions_*, J. Phys. Chem. B 2022, Publication Date:December 13, 2022, DOI: https://doi.org/10.1021/acs.jpcb.2c05408

# R.J. de Oliveira, *_Coordinate-Dependent Drift-Diffusion Reveals the Kinetic Intermediate Traps of Top7-Based Proteins_*, J. Phys. Chem. B 2022, Publication Date:December 15, 2022, DOI: https://doi.org/10.1021/acs.jpcb.2c07031

# C. Cabal, G.A. Maciel and R. Martinez-Garcia, *_The evolutionary stability of antagonistic plant facilitation across environmental gradients_*, DOI: https://doi.org/10.1101/2023.02.05.527181

# G.G.B. Alves and A. Batagin-Neto, *_Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications_*, J. Phys. Chem. C 2023, Publication Date:February 9, 2023 DOI: https://doi.org/10.1021/acs.jpcc.2c08612

# M.J. Motala, X. Zhang, P. Kumar, E.F. Oliveira, A. Benton, P. Miesle, R. Rao, P.R. Stevenson, D. Moore, A. Alfieri, J. Lynch, D. Austin, S. Post, G. Gao, S. Ma, H. Zhu, Z. Wang, I. Petrov, E.A. Stach, W.J. Kennedy, S. Vangala, J.M. Tour, D.S. Galvao, D. Jariwala, C. Muratore, M. Snure, P.M. Ajayan and N.R. Glavin , *_Synthesis of 2D van der Waals superlattices, heterostructures, and alloys from conversion of sequentially layered sub-nanometer metal films_*, Materials Today Nano, 2023, 100319, ISSN 2588-8420, DOI: https://doi.org/10.1016/j.mtnano.2023.100319

# M. Yoshida and R. Paupitz, *_Antiferromagnetic Ising model with frustration on Graphenylene lattice_*, Physica A: Statistical Mechanics and its Applications, Volume 614, 2023, 128566, ISSN 0378-4371,DOI: https://doi.org/10.1016/j.physa.2023.128566.

# G.H. Batista,G. Psofogiannakis, C.E. Junkermeier, R. Paupitz, *_Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes_*, Computational Materials Science, Volume 222, 2023,112103, ISSN 0927-0256, 5 April 2023, DOI: https://doi.org/10.1016/j.commatsci.2023.112103

# A.P.R. Povinelli, L.C. Bertozo, G. Zazeria and V.F. Ximenes, *_A flaw in applying the FRET technique to evaluate the distance between ligands and tryptophan residues in human serum albumin: Proposal of correction_*, Journal of Photochemistry and Photobiology B: Biology, 2023, 112693, ISSN 1011-1344, DOI: https://doi.org/10.1016/j.jphotobiol.2023.112693

# K.W.B. Hunvik, K.K. Seljelid, D. Wallacher, A. Kirch, L.P. Cavalcanti, P. Loch, P.M. Røren, P.H. Michels-Brito, R. Droppa-Jr, K.D. Knudsen, C.R. Miranda, J. Breu, and J.O. Fossum, *_Intercalation of CO2 Selected by Type of Interlayer Cation in Dried Synthetic Hectorite_*, Langmuir, American Chemical Society, 0743-7463, Publication Date:March 29, 2023, DOI: https://doi.org/10.1021/acs.langmuir.2c03093Langmuir

# C. Ye, W.L. Qian, R.H. Yue, Y. Hama and T. Kodama, *_MLE as a flow estimator_*, arXiv:2304.00336v1 [hep-ph], doi: https://doi.org/10.48550/arXiv.2304.00336

# O. Teixeira, I.B.S. Martins, T.Q. Froes, A. S. de Araújo and M.C. Nonato, *_Kinetic and structural studies of Mycobacterium tuberculosis dihydroorotate dehydrogenase reveal new insights into class 2 DHODH inhibition_*, Biochimica et Biophysica Acta (BBA) - General Subjects,2023, 130378, ISSN 0304-4165, DOI: https://doi.org/10.1016/j.bbagen.2023.130378

# T. Vermeyen, A.N.L. Batista, A.L. Valverde, W. Herrebout and J.M. Batista Jr, *_Pushing the boundaries of VCD spectroscopy in natural product chemistry_*,Phys. Chem. Chem. Phys., 2023, Advance Article, DOI: https://doi.org/10.1039/D3CP00886J

# C. Wiethan, I.B. Braga, V.H.M da Silva, J.M. Batista and C.R.D Correia, *_Enantioselective Synthesis of Isoindolones via Palladium – Catalyzed Intramolecular Heck-Mizoroki Reactions of Endocyclic Enamides Using N,N-Ligands_*, ChemCatChem 2023, e202300422, DOI: https://doi.org/10.1002/cctc.202300422

# Kai Lin1 and Wei-Liang Qian, *_Star quasinormal modes and onset of echoes_*, Chinese Phys. C in press, 2032, DOI: https://doi.org/10.1088/1674-1137/acd68

# M.R. de Amorim, C.S. Barbosa, T.A. Paz, L.P. Ióca, K.J. Nicácio, L.F. P. de Oliveira, M.O. Goulart, J.M. Paulino, M.O. da Cruz, A.G. Ferreira, M. Furlan, S.P. de Lira, R.A. dos Santos, A. Rodrigues, R.V.C. Guido, and R.G.S. Berlinck, *_Polyketide- and Terpenoid-Derived Metabolites Produced by a Marine-Derived Fungus, Peroneutypa sp._*,J. Nat. Prod. 2023, Publication Date:June 8, 2023, DOI: https://doi.org/10.1021/acs.jnatprod.3c00175

# I.L. Oliveira, P. Cardiff, C.E. Baccin, R.T. Tatit and J.L. Gasche, *_On the major role played by the lumen curvature of intracranial aneurysms walls in determining their mechanical response, local hemodynamics, and rupture likelihood_*, Computers in Biology and Medicine, Available online 17 June 2023, 107178, ISSN 0010-4825,DOI: https://doi.org/10.1016/j.compbiomed.2023.107178

# J.M.B. Junior and V.P. Nicu, *_Simplified and Enhanced VCD Analysis of Cyclic Peptides Guided by Artificial Intelligence_*, Phys. Chem. Chem. Phys., 2023, Accepted Manuscript, DOI: https://doi.org/10.1039/D3CP01986A

# L.S. Oliveira, C.M. Crnkovic, M.R. de Amorim, A. Navarro-Vázquez, T.A. Paz, V.F. Freire, M. Takaki, T. Venâncio, A.G. Ferreira, R.F. Saito, R. Chammas and R.G.S. Berlinck, *_Phomactinine, the First Nitrogen-Bearing Phomactin, Produced by Biatriospora sp. CBMAI 1333_*, J. Nat. Prod. 2023, Publication Date:July 25, 2023, DOI: https://doi.org/10.1021/acs.jnatprod.3c00383

# C. Ye, W.L. Qian, R.H. Yue, Y. Hama and T. Kodama, *_Utilizing the maximum likelihood estimator for flow analysis_* DOI: https://doi.org/10.1103/PhysRevC.108.024901

# G. A. Caritá, A. C. Signor, M. H. M. Morais, R.E de Carvalho & A. F. B. A. Prado, *_Retrograde resonances at high mass ratio in the circular restricted 3-body problem._* Nonlinear Dyn (2023). DOI: https://doi.org/10.1007/s11071-023-08779-y

# C. Li, E.F. Oliveira, A. Biswas, A.B. Puthirath, X. Zhang, A. Pramanik, E.J. Garratt, M.R. Neupane, B.B. Pate, A.G. Birdwell, T.G. Ivanov, T. Terlier, R. Vajtai, and P.M. Ajayan, *_Heteroatom Functionalization of H-Terminated Diamond Surfaces_*, ACS Appl. Mater. Interfaces 2023, Publication Date:August 9, 2023, DOI: https://doi.org/10.1021/acsami.3c07102

# A.N.L. Batista, C.H.T. Santos, A.C.F. de Albuquerque, F.M. Santos Jr., F.R. Garcez, J.M. Batista Jr., *_Absolute configuration reassignment of nectamazin A: implications to related neolignans_*,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 123283, ISSN 1386-1425, DOI: https://doi.org/10.1016/j.saa.2023.123283

# A.A.S. Gomes, N.C.M. Santos, L.R. Rosa, R.J. Borges, M.R.M. Fontes, K.G. Hamil, M.G. O’Rand & E.J.R. Silva, *_Interactions of the male contraceptive target EPPIN with semenogelin-1 and small organic ligands_*, Sci Rep 13, 14382 (2023). DOI: https://doi.org/10.1038/s41598-023-41365-1

# A. Galindo, G.G.B. Alves, F.C. Lavarda and A. Batagin-Neto, *_Interaction between components of polymeric light emitting electrochemical cells: A DFT case study for MDMO-PPV/KCF3SO3/PEO system_*, Computational Materials Science, Volume 230, 2023, 112514, ISSN 0927-0256, DOI: https://doi.org/10.1016/j.commatsci.2023.112514

# G. Benedetti-Rossi, R. Ribeiro, O.C. Winter, H.S. Gaspar, E. Vieira-Neto, *_Accretion of ice giant planets from massive protoplanets whose migration is blocked by Jupiter and Saturn_*, Monthly Notices of the Royal Astronomical Society, stad3017,Published: 05 October 2023, https://doi.org/10.1093/mnras/stad3017

# F. Hilario, G. Polinário, M.R. de Amorim, W.B. Botero, T. Peixoto, T.A. Paz, M. Furlan, A.N. de Luca Batista, J.M. Batista Junior, T.M. Bauab and L.C. dos Santos, *_Copper ion-based chemical elicitation induces production of new benzofurans in Anthostomella brabeji, an endophytic fungus of Paepalanthus planifolius_*, Fitoterapia, 2023, 105706, ISSN 0367-326X, DOI: https://doi.org/10.1016/j.fitote.2023.105706

# Jorge Enrique Hernández González* and Alexandre Suman de Araujo, *_Alchemical Calculation of Relative Free Energies for Charge-Changing Mutations at Protein–Protein Interfaces Considering Fixed and Variable Protonation States_*, Journal of Chemical Information and Modeling Article ASAP, DOI: https://doi.org/10.1021/acs.jcim.3c00972

# S.M.C. de Lemos, A.R. Paschoal, R. Guyot, M. Medema and D.S. Domingues, *_Genome mining of metabolic gene clusters in the Rubiaceae family_*, Computational and Structural Biotechnology Journal,Volume 23, 2024, Pages 22-33,ISSN 2001-0370, DOI: https://doi.org/10.1016/j.csbj.2023.11.034.

# R.A.N. de Araujo, L. Liberato and O.C. Winter, *_On the orbital inclination evolution of the current large NEOs._*, Eur. Phys. J. Spec. Top. 232, 3023–3035 (2023). DOI: https://doi.org/10.1140/epjs/s11734-023-01029-7

# R.R. de Sousa, A. Izidoro, R. Deienno and R. Dasgupta, *_Asteroids were born bigger: An implication of surface mass ablation during gas-assisted implantation into the asteroid belt_*, Icarus, Volume 410, 2024, 115910, ISSN 0019-1035, DOI: https://doi.org/10.1016/j.icarus.2023.115910.

# E.M. Jr., C.E.P. Villegas, P. Venezuela and A.R. Rocha, *_Many-body effects on the quasiparticle band structure and optical response of single-layer penta-NiN2_*, DOI: https://doi.org/10.48550/arXiv.2312.06394

# A. Amarante, *_On the Possibility of Coorbital Particles around the Binary Asteroid (65803) Didymos after the DART Impact_*, Presentation #310.06 in the session Asteroids: Dynamics (Oral Presentation), Vol. 55, Issue 8 (DPS55 Abstracts) Published on Oct 23, 2023, Bulletin of the AAS, 55(8). https://baas.aas.org/pub/2023n8i310p06

# L. Liberato, R. Araújo and O. Winter, *_The known large Near-Earth Objects’ highways: dynamical evolution, fates, and lifetimes._*, Eur. Phys. J. Spec. Top. 232, 3007–3021 (2023). DOI: https://doi.org/10.1140/epjs/s11734-023-01033-x

# I.B.S. Martins, R.G. Viegas, M.N. Sanches, A.S. de Araujo, and V.B.P. Leite, *_Probing Mastoparan-like Antimicrobial Peptides Interaction with Model Membrane Through Energy Landscape Analysis_*, J. Phys. Chem. B 2024, 128, 1, 163–171, Publication Date:December 30, 2023, DOI: https://doi.org/10.1021/acs.jpcb.3c05852

# R.G. Viegas, I.B.S. Martins, M.N. Sanches, A.B.O. Junior, J.B. de Camargo, F.V. Paulovich and Vitor B.P. Leite, *_ELViM: Exploring Biomolecular Energy Landscapes through Multidimensional_*, bioRxiv preprint, DOI: https://doi.org/10.1101/2024.01.04.574173; this version posted January 7, 2024

# S.H. Libardi, A. Ahmad, F.B. Ferreira, R.J. Oliveira, Í.P. Caruso, F.A. Melo, S. de Albuquerque, D.R. Cardoso, A.C.B. Burtoloso and J.C. Borges, *_Interaction between diterpene icetexanes and old yellow enzymes of Leishmania braziliensis and Trypanosoma cruzi_*, International Journal of Biological Macromolecules, Volume 259, Part 2, 2024, 129192, ISSN 0141-8130, DOI: https://doi.org/10.1016/j.ijbiomac.2023.129192.

# J.F.B. Manfro, G.L. Rech, J.E. Zorzi and C.A. Perottoni, *_Relativistic effects and pressure-induced phase transition in CsAu_*, Phys. Chem. Chem. Phys., 2024,26, 5529-5536, DOI https://doi.org/10.1039/D3CP03716A

# M. Capelin, A.D.K. Rodrigues, G.L.M. Monteiro, G.A.S. Martinez, L.T.F. Eleno and W.L. Qian, *_Classification of Wire Plastic Deformation Processes Using Convolutional Neural Networks_*, Jan-Dec, 2023, Volume:10,Pages:12P , DOI: https://doi.org/10.6036/NT10918

# W.L. Qian, K. Lin, R.H. Yue, Y. Hama and T. Kodama, *_On the Partition Temperature of Massless Particles in High-Energy Collisions._*, Symmetry 2023, 15, 2035. DOI: https://doi.org/10.3390/sym15112035

# T. Pauletti, M. Sanino, L. Gimenes, I.M. Carvalho and V.V. França, *_Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies_*, DOI: https://doi.org/10.48550/arXiv.2402.12463

# L. Li, W. Zhong, H. Liu, P. Espinosa-Artiles, Y.-m. Xu, C. Wang, J.M.V. Robles, T.A. Paz, M.C. Inácio, F. Chen and Y. Xu, A. A. Leslie Gunatilaka and István Molnár, *_Biosynthesis of Cytosporones in Leotiomycetous Filamentous Fungi_*, J. Am. Chem. Soc. 2024, 146, 9, 6189–6198, Publication Date:February 22, 2024, DOI: https://doi.org/10.1021/jacs.3c14066

# C.H.T. dos Santos, E.E.A. Petrica, A.N.de L. Batista, E.D. Rodrigues, W.S. Garcez, A.C.F. de Albuquerque, F.M. dos Santos Jr., J.M.Batista Jr. and F.R. Garcez, *_7.1′,8.3′- and 7.3′,8.5′-Connected Bicyclo[3.2.1]octanoids and Oxabicyclo[3.2.2]nonane-Type Neolignans from Ocotea aciphylla: Structures and Absolute Configurations_*, J. Nat. Prod. 2024, 87, 3, 456–469, Publication Date:February 23, 2024 DOI: https://doi.org/10.1021/acs.jnatprod.3c01013

# R.C. Silva, F.S.M. Canisares, L.F. Saraiva, A.M. Pires and S.A.M. Lima, *_Featuring long-lifetime deep-red emitting iridiumIII complexes with high colour purity: insights into the excited state dynamics from spectroscopic and theoretical perspectives_*, Dalton Trans.,2024, 53, volume 12, pages5466-5477,The Royal Society of Chemistry, DOI: http://dx.doi.org/10.1039/D3DT02531D

# Z. Donyavi, A. B. S. Serapiao and G. Batista, *_MC-SQ and MC-MQ: Ensembles for Multi-class Quantification_*, in IEEE Transactions on Knowledge and Data Engineering, DOI: https://doi.org/10.1109/TKDE.2024.3372011.

# G. A. Caritá, S. Aljbaae, M.H.M. Morais, A.C. Signor, V. Carruba, A.F.B.A. Prado and H. Hussmann, *_Image classification of retrograde resonance in the planar circular restricted three-body problem._*, Celest Mech Dyn Astron 136, 10 (2024). DOI: https://doi.org/10.1007/s10569-024-10181-8

# C.E.P. Villegas, D. Romero-Abad and W.Y. Rojas, *_Elucidating the coherent and incoherent reflection of plane-waves in finite thickness media: a practical pedagogical application_*, Accepted Manuscript online 11 March 2024, 2024, European Physical Society, DOI: https://doi.org/10.1088/1361-6404/ad3269

# J.A. Durán-Fuentes, R. González-Muñoz, M. Daly and S.N. Stampar, *_Antholoba fabiani sp. nov. (Actiniaria, Metridioidea, Antholobidae fam. nov.), a new species and family of sea anemone of the southwestern Atlantic, Brazil._*, Mar. Biodivers. 54, 40 (2024). DOI: https://doi.org/10.1007/s12526-024-01433-9

# C.E.P. Villegas, E. Marinho Jr., P. Venezuela and  A.R. Rocha, *_Optical spectra and exciton radiative lifetimes in bulk transition metal dichalcogenides_*, Phys. Chem. Chem. Phys., 2024, Advance Article, DOI: https://doi.org/10.1039/D3CP05949A

# B. Oliva, J. Velasco, G.L. Berto, I. Polikarpov, L. C. de Oliveira, F. Segato,  *_Recombinant cellobiose dehydrogenase from Thermothelomyces thermophilus: Its functional characterization and applicability in cellobionic acid production_*, Bioresource Technology, Volume 402, June 2024, 130763, DOI: https://doi.org/10.1016/j.biortech.2024.130763

# L.P. da Silva , M.M. Junior and C.H. Marchi, *_Numerical Solutions Applied to Heat Transfer with the SPH Method  A Verification of Approximations for Speed and Accuracy_*, DOI: https://doi.org/10.1007/978-3-031-28946-0

# K. Ross, M.M. Zerillo, M. Chandler, A.M. Varani, *_Annotation and Comparative Genomics of Prokaryotic Transposable Elements_*, In: Setubal, J.C., Stadler, P.F., Stoye, J. (eds) Comparative Genomics. Methods in Molecular Biology, vol 2802. Humana, New York, NY. DOI: https://doi.org/10.1007/978-1-0716-3838-5_8

# E.L. S. de Souza, S.A. Gorbatov, B.M. Pierozzi, J.M.B. Junior, C.R.D. Correia, *_Enantioselective Synthesis of Dihydrobenzofurans, Dihydrobenzosulfones, and Dihydroindoles by Merging One-pot Intramolecular Heck-Matsuda Reactions from Anilines with Redox-Relay Process_*, First published: 27 May 2024,  DOI: https://doi.org/10.1002/chem.202401115

# M.C. Guimaraes, R.A.N. Araujo and O.C. Winter, *_Past orbital evolution and itseffects on the surface of (162173) Ryugu_* , MNRAS 532, 517–523 (2024), Advance Access publication 2024 June 17, DOI: https://doi.org/10.1093/mnras/stae1494

# M.R.S. Silvério, D.R. Callejon, J.M. Batista Jr., T.B. Riul, A.M. de Oliveira  and N.P. Lopes, *_In vitro Metabolism and Cytotoxicity of Parthenolide: The Complete Identification of the Major Oxidative Product and the Evaluation of Trypanocidal and Leishmanicidal Activities_*, J. Braz. Chem. Soc. 2025, 36, 1, e-20240082, 1-8, ©2024 Sociedade Brasileira de Química, DOI:  https://dx.doi.org/10.21577/0103-5053.20240082

# M.R. Cunha, B.S. do Amaral, J.E. Takarada, G.V. Valderrama, A.N.L. Batista, J.M. Batista Jr., Q.B. Cass, R.M. Couñago and K.B. Massirer, *_ (S)-ML-SA1 ActivatesS Autophagy Via TRPML1-TFEB Pathway_*, First published: 25 June 2024, DOI: https://doi.org/10.1002/cbic.202400506

# L.P. da Silva , C.H. Marchi , M. Meneguette and R. Suero, *_Fast convergence of SPH numerical solutions using robust algebraic multilevel_*, Journal of Computational Science, 2024, 102369, ISSN 1877-7503, DOI: https://doi.org/10.1016/j.jocs.2024.102369

# S.A. Azevedo, J.A.S. Laranjeira, J.F. Silva,  E. Longo e J.R. Sambrano, *_Ag-doped SrTiO3: Enhanced water splitting for hydrogen production, International Journal of Hydrogen Energy_*, Volume 79, 19 August 2024, Pages 199-207, DOI: https://doi.org/10.1016/j.ijhydene.2024.06.311

# G.S. Grandini, V.F. Ximenes, N.H. Morgon and A.R de Souza, *_Induced Chirality in Sulfasalazine by Complexation With Albumins: Theoretical and Experimental Study_*, Chirality, 2024; 36:e23696, DOI: https://doi.org/10.1002/chir.23696

# V.F. Moreno, B.H. Barboza, L.M. Martins, C. Gaglieri, G. Bannach, A. Batagin-Neto and L.C.da Silva-Filho, *_Novel quinoline photoinitiators for dimethacrylate monomer photopolymerization under UV and blue light_*, European Polymer Journal, Volume 218, 18 September 2024, 113331, DOI: https://doi.org/10.1016/j.eurpolymj.2024.113331

# R.S. Ambekar, E.F. Oliveira, P. Pugazhenthi, S. Singh, D.R. Mahapatra, D.S. Galvao, and C.S. Tiwary, *_Drop-Weight Impact Resistance of 3D-Printed Complex Zeolite-Inspired Structures_*, Adv. Eng. Mater. 2024, 2400035 , DOI: https://doi.org/10.1002/adem.202400035

# E.Marinho Jr., C.E.P. Villegas, P. Venezuela and A.R. Rocha , *_Many-Body Effects on Electronic Properties and Optical Response of Single-Layer Penta-NiN2 for Infrared Optoelectronics_*, August 15, 2024, ACS Applied Nano Materials, American Chemical Society, DOI: https://doi.org/10.1021/acsanm.4c03019

# M.R. de Amorim, S.M. Schoellhorn, C.S. Barbosa, G.R. Mendes, K.L. Macedo, A.G. Ferreira, T. Venâncio, R.V.C. Guido, A.N.L. Batista, J.M. Batista Jr., E. Skellam and R.G.S. Berlinck, *_Structure and Biosynthesis of Perochalasins A–C, Open-Chain Merocytochalasans Produced by the Marine-Derived Fungus Peroneutypa sp. M16_*, J. Nat. Prod., American Chemical Society, 0163-3864, DOI: https://doi.org/10.1021/acs.jnatprod.4c00516

# J.A.L. Gomide, A.C.R. Moço, L.T.R. Tanaka, M.R.A. Alexandre, T.P. Roca, D.S.V. Dall’acqua, M.M.C.N. Soares, R.J. Oliveira, R.C. Lima, J.M. Madurro and A.G. Brito-Madurro, *_Advancement in SARS-CoV-2 diagnosis: A new and stable electrochemical biosensor for genomic RNA detection_*, Bioelectrochemistry, 2024, 108798, ISSN 1567-5394, DOI: https://doi.org/10.1016/j.bioelechem.2024.108798.

# R.H.M. Gomes, E.L.P. Perger, L.H. Vasques, E.G.M. Da Silva and R.P. Simões, *_Deep Learning Method Applied to Autonomous Image Diagnosis for Prick Test_*, Posted Date: 27 August 2024, DOI: https://doi.org/10.20944/preprints202408.1932.v1

# G.L. Rech, A.L. Martinotto, J.E. Zorzi, and C.A. Perottoni, *_Pressure-induced second-order phase transition in fluorine._*, Physical Chemistry Chemical Physics, 25 9935-9943 (2023). DOI: https://doi.org/10.1039/D2CP05635F

# D. Matté, G.L. Rech, L.M. Leidens, J.E. Zorzi, A.F. Michels, C.A. Figueroa and C.A.Perottoni, *_Molecular dynamics simulations of the isotopic effect on nanoscale friction._*,  Applied Physics A, 127(9), 1-9 (2021). DOI: https://doi.org/10.1007/s00339-021-04803-3

# G.L. Rech and C.A Perottoni, *_Density functional theory plane-wave/pseudopotential calculations of the equation of state of rhenium in the terapascal regime._*, Journal of Physics: Conference Series 1609, 012014 (2020). DOI: https://doi.org/10.1088/1742-6596/1609/1/012014

# G.L. Rech and C.A Perottoni, *_Equation of state of hexagonal-close-packed rhenium in the terapascal regime._*, Physical Review B 100(17), 174107(2019). DOI: https://doi.org/10.1103/PhysRevB.100.174107

# F.H. Graciano, J.D. Szezech, Jr, A.M. Batista, E.D. Leonel, D.R. da Costa, and J.A. de Oliveira, *_Investigating the Stickiness in a Potential Well_*, International Journal of Bifurcation and Chaos, DOI: https://doi.org/10.1142/S021812742430026X

# J. Bhadra, L.M. Sassi, E.F. Oliveira, J.A. Hachtel, H. Parangusan, S.A. Mallick, Z. Ahmad, D.S. Galvao, A.B. Puthirath, R. Vajtai, P.M. Ajayan and N. Al-Thani, *_An Impedance Humidity Sensor Based on CVD Grown WSe2 2D Films_*, ACS Applied Electronic Materials Article ASAP, DOI: https://doi.org/10.1021/acsaelm.4c00863

# J. Gordon, B.F. de Aguiar, J. Rebouças, G. Brando, F. Falciano, V. Miranda, K. Koyama and H.A. Winther, *_Modeling nonlinear scales with the comoving Lagrangian acceleration method: Preparing for LSST Y1_*, Phys. Rev. D 110, 083529 – Published 24 October 2024, DOI: https://doi.org/10.1103/PhysRevD.110.083529

# W.L Qian, Q. Pan, G.R. Li, H. Guo, K. Lin and R.H. Yue, *_Green's Function Approach for Late-Time Tail and Echoes in Damour–Solodukhin Type Wormholes_*, Astron. Nachr. e20240117, DOI: https://doi.org/10.1002/asna.20240117

# I.A. Brito, E.V.C. Levatti, L.O. Regasini, E.A. Ferreira, F.B. Lopes, J.P.S. Fernandes, J.M. Batista Jr., A.G. Tempone and J.H.G. Lago, *_Homologous acetylenic acetogenins from Porcelia macrocarpa R.E. (Fries) displayed potent activity against amastigotes from Trypanosoma cruzi_*, Phytochemistry, 2024, 114360, ISSN 0031-9422, DOI: https://doi.org/10.1016/j.phytochem.2024.114360. (https://www.sciencedirect.com/science/article/pii/S0031942224003972)

# E.Y.Lee, V.M.S. Sousa, E.R. Mestriner, K. Bernardino, I.R. Nascimento and J.M. Batista Junior, *_Solvent effects in furofuran lignans revealed by vibrational CD spectroscopy_*, Phys. Chem. Chem. Phys., 2024, The Royal Society of Chemistry, DOi: http://dx.doi.org/10.1039/D4CP04673K

# J.A.S. Laranjeira, N.F. Martins, S.A. Azevedo, P.A. Denis and J.R. Sambrano, *_Unveiling the Superiority of naphthylene over biphenylene in silicon carbide 2D Architectures_*, Computational Materials Science, Volume 251, 2025, 113743, ISSN 0927-0256, DOI: https://doi.org/10.1016/j.commatsci.2025.113743.

# F. Folegatti and E.F. Oliveira, *_Study of the interfacial properties of heterostructures based on aluminum and hydrogenated diamond._*, MRS Advances (2025), DOI: https://doi.org/10.1557/s43580-025-01190-2

# L.A. Barison, M.I. Yoguim, A.R. Souza, N.H. Morgon, V.F. Ximenes, *_Albumin amplifies the dioxetane (AMPPD) chemiluminescence triggered by alkaline phosphatase: Light emerging from protein cavities_*, Journal of Photochemistry and Photobiology A: Chemistry, Volume 464, 2025, 116339, ISSN 1010-6030, DOI: https://doi.org/10.1016/j.jphotochem.2025.116339

# B.S.S. Leal, G.B. Ambrosano, G.R.A. Margarido, C. Palma-Silva, F. Pinheiro, *_Interploidy gene flow does not prevent adaptive genetic differentiation in sympatric populations of Epidendrum fulgens and E. puniceoluteum (Orchidaceae)_*, Botanical Journal of the Linnean Society, boaf015, DOI: https://doi.org/10.1093/botlinnean/boaf015

# L.F. Saraiva, A.N.C. Neto, A.G. Bispo-Jr., M.M. Quintano, E. Kraka, L.D. Carlos, S.A.M. Lima, A.M. Pires  and R.T. Moura Jr, *_Role of Vibronic Coupling for the Dynamics of Intersystem Crossing in Eu3+ Complexes: an Avenue for Brighter Compounds_*, J. Chem. Theory Comput. 2025, Published March 7, 2025, DOI: https://doi.org/10.1021/acs.jctc.4c01461

# N.M. L. Silva, R. M. Crowell, M.I. Vis, W.B. Chiasson, M.o. Paiano, Y.M.S. Lopes and O.J. Necchi, *_Investigation of mitochondrial genomes of members of the order Batrachospermales (Rhodophyta)_*, Received 15 Nov 2024, Accepted 25 Feb 2025, Published online: 21 Mar 2025, DOI: https://doi.org/10.1080/00318884.2025.2473285

# C.E.P. Villegas, E.Marinho Jr, A.C. Dias, P. Venezuela and A.R. Rocha, *_Optical properties of TiS3 as a novel thin film for single-junction and tandem solar cells_*, arXiv:2504.06368v1 [cond-mat.mtrl-sci] 8 Apr 2025

# G.J. Mizumoto, N.H. Morgon, A.R. de Souza, V.F. Ximenes, *_Electrophilic Susceptibility of Graphene Quantum Dots:Hypochlorous versus Hypobromous Acids Experimental and Theoretical Study_*, ACS Omega 2025, DOI: https://doi.org/10.1021/acsomega.5c01500

# L. F. Saraiva, A.G. Bispo-Jr., A. L. Costa, F. A. Sigoli, S.A. M. Lima, A.M. Pires, *_Dimensionality Reduction Expands the Frontiers of Lanthanide Luminescence Thermometry Beyond Single-Parametric Thermal Sensing_*,Chem. Mater, American Chemical Society, 0897-4756, DOI: https://doi.org/10.1021/acs.chemmater.4c03173

# Alexandre Alves, M. Dias, F. de Campos, L. Duarte and J. M. Hoff da Silva, *_Constraining Elko dark matter at the LHC with monophoton events_*, Published 4 April 2018 , Europhysics Letters, Volume 121, Number 3 Citation Alexandre Alves et al 2018 EPL 121 31001, DOI: https://doi.org/10.1209/0295-5075/121/31001

# L.F. Saraiva, A.C.F. Beltrame, A.G. Bispo-Jr, F.S.M. Canisares, A.N.C. Neto, R.T. Moura Jr, E. Kraka, S.A.M. Lima, A.M. Pires, *_Unfolding the Photophysical Behavior of Luminescent Polymeric Films Containing β-Diketonate Tetrakis EuIII Complexes via Multilayer Quantum Mechanics_*, American Chemical Society, Vol 10/Issue 28, DOI: https://doi.org/10.1021/acsomega.5c02434

# A.B. Filipak, M.I.X. Scapolan, S.S. Dias, R.A.N. Silva, A.M. Pires and R.D. Adati , *_Sensitization of a Europium Complex by Hydroxybenzoic Acid and Benzophenone: Optical and Solvatochromic Insights, Journal of Molecular Structure_*, Available online 30 July 2025, 143493, ISSN 0022-2860, DOI: https://doi.org/10.1016/j.molstruc.2025.143493

# L.C.S. Neres, J. Mucelini, G.A. Pinheiro, H.L.B.S. Ambrósio, A.B.F. da Silva, M.D.P.T. Sotomayor, K.F. Andriani, *_Exploring Monomer‐Amino Acid Interactions in Mimicking Mips for PSA Detection—Using the Novel MBASM Approach_*, J Comput Chem. 2025 May 21;46(14):e70139. doi: https://doi.org/10.1002/jcc.70139

# C.M. Miyazaki, L.V.L. Citolino, C.S. Martin, A. Batagin-Neto, Carlos J.L. Constantino and Priscila Alessio , *-SERS and electrochemical dual-detection method based on gold-conjugated magnetic nanoparticles for the detection of Methyl Parathion insecticide: Experimental and theoretical approaches_*, Surfaces and Interfaces, Volume 72, 1 September 2025, 107108, DOI: https://doi.org/10.1016/j.surfin.2025.107108

# A.B. Filipak, M.I.X. Scapolan, S.S. Dias, R.A.N. Silva, A.M. Pires and R.D. Adati, *_Sensitization of a europium complex by hydroxybenzoic acid and benzophenone: optical and solvatochromic insights, Journal of Molecular Structure_*, Volume 1348, Part 2, 25 December 2025, 143493, DOI: https://doi.org/10.1016/j.molstruc.2025.143493

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