MANUSCRIPTS

2019

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  • CARVALHO-SILVA, VALTER H.; COUTINHO, NAYARA D. ; AQUILANTI, VINCENZO . Temperature Dependence of Rate Processes Beyond Arrhenius and Eyring: Activation and Transitivity. Frontiers in Chemistry, v. 7, p. 1, 2019.

  • VIEIRA, CAMILLA L. ; SANCHES NETO, FLÁVIO O. ; CARVALHO-SILVA, VALTER H. ; SIGNINI, ROBERTA . Design of apolar chitosan-type adsorbent for removal of Cu(II) and Pb(II): An experimental and DFT viewpoint of the complexation process. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, v. 7, p. 103070, 2019.

  • CARVALHO-SILVA, VALTER H.; Vaz, Eduardo C. ; COUTINHO, NAYARA D. ; Kobayashi, Hikaru ; Kobayashi, Yuki ; Kasai, Toshio ; Palazzetti, Federico ; Lombardi, Andrea ; AQUILANTI, VINCENZO . The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations. In: Prof. Sanjay Misra, Prof. Dr. Osvaldo Gervasi, Beniamino Murgante, Elena Stankova, Vladimir Korkhov, Carmelo Torre, Ana Maria A.C. Rocha, David Taniar, Dr. Bernady O. Apduhan, Prof. Eufemia Tarantino. (Org.). Lecture Notes in Computer Science. 1ed.: Springer International Publishing, 2019, v. 11624, p. 450-459.

  • COUTINHO, N. D. ; SILVA, Y. S. ; FAZIO, D. ; CAVALLI, S. ; CARVALHO-SILVA, VALTER H. ; AQUILANTI, VINCENZO . Chemical Kinetics under Extreme Conditions: Exact, Phenomenological and First-Principles Computational Approaches. Chemical Kinetics under Extreme Conditions: Exact, Phenomenological and First-Principles Computational Approaches. 1ed.Roma: ACCADEMIA NAZIONALE DELLE SCIENZE DETTA DEI XL, 2019.

2018

  • CARVALHO-SILVA, VALTER H.; SANCHES-NETO, FLÁVIO OLIMPIO; MACHADO, H. G.; Mundim, Kleber C. Transitivity software - Chemical reaction rate constant from a deformed and Bell formulation, 2018

  • COUTINHO, NAYARA D.; AQUILANTI, VINCENZO; Sanches-Neto, Flávio O.; Vaz, Eduardo C.; CARVALHO-SILVA, VALTER H.
    First-Principles Molecular Dynamics and Computed Rate Constants for the Series of OH-HX Reactions (X¿=¿H or the Halogens): Non-Arrhenius Kinetics, Stereodynamics and Quantum Tunnel In: Lecture Notes in Computer Science.1 ed. : Springer International Publishing, 2018, p. 605-623.

  • SANCHES-NETO, FLÁVIO OLIMPIO; MACHADO, H. G.; GOMES, G.; Vaz, Eduardo C.; SOUSA, Y. S.; CARVALHO-SILVA, VALTER H.
    Busca de Pontos Estacionários em Superfícies de Energia Potencial com Perspectivas em Reações Químicas. REVISTA PROCESSOS QUÍMICOS. , v.12, p.47 - , 2018. 

  • AQUILANTI, VINCENZO; BORGES, ERNESTO P.; COUTINHO, NAYARA D.; Mundim, Kleber C.; CARVALHO-SILVA, VALTER H.
    From statistical thermodynamics to molecular kinetics: the change, the chance and the choice. RENDICONTI LINCEI-SCIENZE FISICHE E NATURALI. , v.1, p.1 - , 2018.

  • COUTINHO, NAYARA D.; SANCHES-NETO, FLAVIO O.; CARVALHO-SILVA, VALTER H.; DE OLIVEIRA, HEIBBE C. B.; RIBEIRO, LUIZ A.; AQUILANTI, VINCENZO Kinetics of the OH+HCl→H O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling. JOURNAL OF COMPUTATIONAL CHEMISTRY. , v.1, p.1 - 9, 2018. 

  • DE AQUINO, AMANDA BÁRBARA MENDES; LEAL, LUCIANO ALMEIDA; CARVALHO-SILVA, VALTER H.; Gargano, Ricardo; JUNIOR, LUIZ ANTÔNIO RIBEIRO; DA CUNHA, WILIAM FERREIRA Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. , v.205, p.179 - 185, 2018.

  • CARVALHO-SILVA, VALTER H.; Camargo, L.T.M.C. O Impacto do Ensino dos Conceitos de Mecânica Quântica na Graduação em Química. REVISTA PROCESSOS QUÍMICOS. , v.12, p.181 - , 2018.

  • SANCHES, F. O.; MACHADO, H. G.; Vaz, Eduardo C.; SOUSA, Y. S.; CARVALHO-SILVA, VALTER H. Teorias e Protocolos para Simulações Quânticas de Dinâmicas Moleculares de Car-Parrinello e Metadinâmica. REVISTA PROCESSOS QUÍMICOS. , v.12, p.11 - , 2018.

  • ALVIM, HALINE G. O.; PINHEIRO, DANIELLE LOBO JUSTO; CARVALHO-SILVA, VALTER HENRIQUE; FIORAMONTE, MARIANA; GOZZO, FABIO CESAR; DA SILVA, WENDER ALVES; AMARANTE, GIOVANNI WILSON; NETO, BRENNO A. D. The Combined Role of Asymmetric Counteranion-Directed Catalysis (ACDC) and Ionic Liquid Effect for the Enantioselective Biginelli Multicomponent Reaction. JOURNAL OF ORGANIC CHEMISTRY. , v.1, p.1 - , 2018.

  • SILVA, RODRIGO A. L.; DE BRITO, SANDRO F.; Machado, Daniel F. S.; CARVALHO-SILVA, VALTER H.; DE OLIVEIRA, HEIBBE C. B.; RIBEIRO, LUCIANO. The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey. JOURNAL OF MOLECULAR MODELING. , v.24, p.1 - , 2018.

2017

  • ALMEIDA, LEONARDO R.; CARVALHO JR, PAULO S.; NAPOLITANO, HAMILTON B.; OLIVEIRA, SOLEMAR SILVA; CAMARGO, ADEMIR J.; FIGUEREDO, ANDREZA; AQUINO, GILBERTO LUCIO BENEDITO DE; CARVALHO-SILVA, VALTER HENRIQUE. Contribution of Directional Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural investigation of C17H17N3O2 Azine. CRYSTAL GROWTH & DESIGN. , v.1, p.1 - , 2017.

  • COUTINHO, N. D.; CARVALHO-SILVA, VALTER H.; OLIVEIRA, H. C. B.; AQUILANTI, VINCENZO. The HI + OH → H 2 O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics In: The HI + OH → H 2 O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics. Computational Science and Its Applications – ICCSA. Trieste. 2017. 22, 2017.

  • Machado, Daniel F. S.; SILVA, RODRIGO A. L.; DE OLIVEIRA, ANA PAULA; CARVALHO-SILVA, VALTER H.; Gargano, Ricardo; RIBEIRO, LUCIANO; DE OLIVEIRA, HEIBBE C. B. A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function. JOURNAL OF MOLECULAR MODELING.  v.23, p.1 - , 2017.

  • SANCHES-NETO, FLÁVIO OLIMPIO; COUTINHO, NAYARA DANTAS; CARVALHO-SILVA, VALTER A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. v.19, p.24467 - 24477, 2017.

  • CARVALHO-SILVA, VALTER H.; AQUILANTI, VINCENZO; DE OLIVEIRA, HEIBBE C. B.; Mundim, Kleber C. Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime. Journal of Computational Chemistry. , v.38, p.178 - 188, 2016

  • BAGGIO, ALAN; MACHADO, DANIEL; SILVA, VALTER; PATERNO, LEONARDO G.; Oliveira, Heibbe C. B. Rovibrational Spectroscopic Constants of the Interaction between Ammonia and Metallo-Phthalocyanines: A Theoretical Protocol for Ammonia Sensor Design. PCCP. Physical Chemistry Chemical Physics (Print). , 2017. DOI: 10.1039/C6CP07900H.

  • AQUILANTI, VINCENZO; COUTINHO, NAYARA D.; CARVALHO-SILVA, VALTER H. Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions. Philosophical Transactions of The Royal Society A. 2017. DOI:10.1098/rsta.2016.0201.

2016

  • CARVALHO-SILVA, VALTER HENRIQUE; COUTINHO, NAYARA DANTAS; AQUILANTI, VINCENZO. Description of deviations from Arrhenius behavior in chemical kinetics and materials science In: INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016), Athens , 2016. v.1790. p.020006

  • SANTOS, D. L. ; PAULA, C. B. ; SILVA, V. H. C. ; CAMARGO, A.J. ; Camargo, L.T.M.C. . A Quantum Chemical and Chemometrical Study of Styrylbenzylsulfones and their Analogues with Citotoxic Activity against Prostate Cancer Cells. Revista Virtual de Química, v. 8, p. 506-514, 2016.

  • CLAUDINO, DANIEL ; Gargano, Ricardo ; Silva, Valter Henrique Carvalho ; E SILVA, GERALDO MAGELA ; DA CUNHA, WILIAM FERREIRA . Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree-Fock and TST Approaches. The Journal of Physical Chemistry. A, v. 120, p. 5464-5473, 2016.

  • SANTIN, LAURIANE GOMES ; TOLEDO, EDUARDO MARTINS ; Silva, Valter Henrique Carvalho ; CAMARGO, ADEMIR J. ; Gargano, Ricardo ; OLIVEIRA, SOLEMAR SILVA . The Methanol Solvation Effect on the Proton Rearrangement of Curcumin?s Enol Forms: An Molecular Dynamics and Electronic Structure Viewpoint. Journal of Physical Chemistry. C, v. 1, p. acs.jpcc.6b02393, 2016.

  • COUTINHO, NAYARA D. ; AQUILANTI, VINCENZO ; Silva, Valter H. C. ; CAMARGO, ADEMIR J. ; Mundim, Kleber C. ; DE OLIVEIRA, HEIBBE C. B. . Stereodirectional Origin of -Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr. The Journal of Physical Chemistry A, v. 6, p. 1553?1558, 2016.

2015

 

  • SILVA, VALTER H.C.; DE OLIVEIRA, HEIBBE C. B. ; MUNDIM, K. C. . DESCRIÇÃO DA CONSTANTE CINÉTICA EM REAÇÕES QUÍMICAS. In: Solemar Silva Oliveira. (Org.). Ciências Moleculares. 3ed.Anápolis: EDITORA UNIVERSIDADE ESTADUAL DE GOIÁS, 2015, v. 3, p. 122-167.

  • DIAS, GLEISTON ; RODRIGUES, BERNARDO ; RESENDE, JARBAS MAGALHÃES ; CALADO, HÁLLEN ; SIMONE, CARLOS ; SILVA, VALTER ; NETO, BRENNO A. D. ; GOULART, M.O.F. ; FERREIRA, FABRICIA ; MEIRA, ASSUERO ; PESSOA, CLÁUDIA ; CORRÊA, JOSÉ ; SILVA JUNIOR, EUFRANIO . Selective Endocytic Trafficking in Live Cells with Fluorescent Naphthoxazoles and their Boron Complexes. Chemical Communications (London. 1996. Print), v. 51, p. 9141-9144, 2015.

  • COUTINHO, NAYARA DANTAS ; SILVA, VALTER H.C. ; DE OLIVEIRA, HEIBBE C. B. ; CAMARGO, A.J. ; Mundim, Kleber C. ; AQUILANTI, VINCENZO . Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction. Journal of Physical Chemistry Letters, v. 1553, p. 1553-1558, 2015.

  • Coutinho, D. N. ; SILVA, V. H. C. ; Mundim, Kleber C. ; DE OLIVEIRA, HEIBBE C. B. . Description of the effect of temperature on food systems using the deformed Arrhenius rate law: deviations from linearity in logarithmic plots vs. inverse temperature. REND LINCEI-SCI FIS, v. 26, p. 141-149, 2015.

  •  SILVA, VALTER H.C.; DE OLIVEIRA, HEIBBE C. B.; MUNDIM, K. C.DESCRIÇÃO DA CONSTANTE CINÉTICA EM REAÇÕES QUÍMICAS In: Ciências Moleculares.3 ed.Anápolis : EDITORA UNIVERSIDADE ESTADUAL DE GOIÁS, 2015, v.3, p. 122-167.

 

2014

  • RODRIGUES, THYAGO S. ; Silva, Valter H. C. ; LALLI, PRISCILA M. ; DE OLIVEIRA, HEIBBE C. B. ; DA SILVA, WENDER ALVES ; COELHO, FERNANDO ; EBERLIN, MARCOS N. ; NETO, BRENNO A. D. . The Morita-Baylis-Hillman Reaction: ESI-MS(/MS) Investigation with Charge Tags and Ionic Liquid Effect Origin Revealed by DFT Calculations. Journal of Organic Chemistry, v. 79, p. 5239-5248, 2014.

  • Machado, Daniel F. S. ; LOPES, T. O. ; BAGGIO, A. R. ; Silva, Valter H. C. ; DE OLIVEIRA, HEIBBE C. B. . Cálculo das Constantes Espectroscópicas e Espectro Rovibracional da Molécula de Cl2 em Diferentes Estados Eletrônicos. Revista Processos Químicos, v. 15, p. 21, 2014.

  • SALLUM, LÓIDE O. ; NAPOLITANO, HAMILTON B. ; CARVALHO-JR, PAULO SOUSA ; CIDADE, AMANDA FEITOSA ; AQUINO, GILBERTO LUCIO BENEDITO DE ; COUTINHO, NAYARA DANTAS ; CAMARGO, ADEMIR J. ; ELLENA, JAVIER A. ; DE OLIVEIRA, HEIBBE C. B. ; CARVALHO SILVA, VALTER HENRIQUE . Effect of the Methanol Molecule on the Stabilization of C18H18O4 Crystal: Combined Theoretical and Structural Investigation. The Journal of Physical Chemistry. A, v. 118, p. 10048-10056, 2014.

  • TERNAVISK, R. R. ; CAMARGO, A.J. ; MACHADO, F. B. C. ; ROCCO, J. A. F. F. ; AQUINO, GILBERTO LUCIO BENEDITO DE ; SILVA, V. H. C. ; NAPOLITANO, H. B. . Synthesis, characterization, and computational study of a new dimethoxy-chalcone. Journal of Molecular Modeling (Print), v. 20, p. 2526, 2014.

 

2013

 

  • JOSÉ MARIA MAIA LIMA ; SILVA, V. H. C. ; Camargo, L.T.F.M. ; Oliveira, Heibbe C. B. ; CAMARGO, A.J. . Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems. Journal of Molecular Modeling (Online), v. 19, p. 1727-1737, 2013.

  • SILVA, VALTER H.C. ; AQUILANTI, VINCENZO ; DE OLIVEIRA, HEIBBE C.B. ; Mundim, Kleber C. . Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution. Chemical Physics Letters (Print), v. 590, p. 201-207, 2013.

  • SILVA, V. H. C., OLIVEIRA, H. C. B., MUNDIM, K. C.Termodinâmica de Não-Equilíbrio em Cinética de Reações Químicas. Revista Processos Químicos. , v.14, p.9 - 19, 2013.

 

2012

 

  • Carvalho Jr., P.S. ; Napolitano, H.B. ; CAMARGO, A.J. ; SILVA, V. H. C. ; Javier ; Waldireny ; PC . X-RAY DIFFRACTION AND THEORETICAL INVESTIGATION OF THE GEDUNIN CRYSTAL STRUCTURE. Journal of Molecular Structure (Print), v. 1008, p. 83/87-87, 2012.

  • Oliveira, Guilherme R. ; Oliveira, Heibbe Cristhian B. ; Silva, Wender Alves ; Silva, Valter Henrique Carvalho ; Sabino, José Ricardo ; Martins, Felipe T. . Structure and theoretical approaches to a chalcone derivative. Structural Chemistry, v. 23, p. 9972, 2012.

  • Machado, Daniel F. S. ; Silva, Valter H. C. ; Esteves, Cristiano S. ; Gargano, Ricardo ; Macedo, Luiz G. M. ; Mundim, Kleber C. ; Oliveira, Heibbe C. B. . Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ { ext{X}}:(1)0_g^{ + } $$ , A :(1)2 u , A:(1)1 u , $$ { ext{B}}prime :(1)0_u^{ - } $$ and $$ { ext{B}}:(1)0_u^{ + } $$ states of molecular chlorine. Journal of Molecular Modeling, v. 18, p. 1-10, 2012.

 

Until 2011

 

  • SILVA, V. H. C. ; MARTINS, M.P. ; DE OLIVEIRA, H.C.B. ; CAMARGO, A.J. . Theoretical Investigation of Nitiric Oxide Interaction with Aluminum Phthalocyanine. Journal of Molecular Graphics & Modelling, v. 29, p. 777-783, 2011.

  • Silva, V.H.C. ; Camargo, L.T.F.M. ; Napolitano, H.B. ; Pérez, C.N. ; CAMARGO, A.J. ; SILVA, V. H. C. . Theoretical investigation of the interaction of glycerol with aluminum and magnesium phthalocyanines. Journal of Molecular Graphics & Modelling, v. 29, p. 206-213, 2010.

  • MOURA, L. S. ; TEXEIRA, A. C. ; CARDOSO, N. G. ; COSTA, O.S. ; SILVA, V. H. C. ; SALES, J.S. ; DE OLIVEIRA, H.C.B. . Um procedimento Teórico-Experimental para a Estimatica da Difusividade e Condutividade térmica de alimentos em Pastas. Revista processos químicos, v. 7, p. 33-38, 2010.

  • SILVA, V. H. C. ; Carvalho Jr., P.S. ; DE OLIVEIRA, H.C.B. ; CAMARGO, A.J. . Aproximações da Mecânica Quântica no Estudo de Propriedades Moleculares. Revista processos químicos, v. 6, p. 9-16, 2009.

  • SILVA, V. H. C. ; CAMARGO, A.J. ; NAPOLITANO, H. B. ; OLIVEIRA, A.E. (Anselmo Elcana de Oliveira) . Estudo químico-quântico da adsorção dos Gases O2 e H2 sobre a ftalocianina de alumínio. Revista processos químicos, v. 3, p. 23-30, 2008.

 

 

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