Valter Henrique Carvalho-Silva
Valter Henrique Carvalho-Silva
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Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution
VHC Silva, V Aquilanti, HCB de Oliveira, KC Mundim
Chemical Physics Letters 590, 201-207, 2013
632013
Morita–Baylis–Hillman Reaction: ESI-MS (/MS) Investigation with Charge Tags and Ionic Liquid Effect Origin Revealed by DFT Calculations
TS Rodrigues, VHC Silva, PM Lalli, HCB de Oliveira, WA da Silva, ...
The Journal of organic chemistry 79 (11), 5239-5248, 2014
462014
Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction
ND COUTINHO, VHC SILVA, HCB DE OLIVEIRA, AJ CAMARGO, ...
Journal of Physical Chemistry Letters 1553, 1553-1558, 2015
362015
Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions
V Aquilanti, ND Coutinho, VH Carvalho-Silva
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2017
302017
Deformed transition‐state theory: Deviation from A rrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime
VH Carvalho‐Silva, V Aquilanti, HCB de Oliveira, KC Mundim
Journal of computational chemistry 38 (3), 178-188, 2017
262017
Synthesis, characterization, and computational study of a new dimethoxy-chalcone
RR Ternavisk, AJ Camargo, FBC Machado, JAFF Rocco, GLB Aquino, ...
Journal of molecular modeling 20 (12), 2526, 2014
262014
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr
ND Coutinho, V Aquilanti, VHC Silva, AJ Camargo, KC Mundim, ...
The Journal of Physical Chemistry A 120 (27), 5408-5417, 2016
192016
Methanol Solvation Effect on the Proton Rearrangement of Curcumin’s Enol Forms: An Ab Initio Molecular Dynamics and Electronic Structure Viewpoint
LG Santin, EM Toledo, VH Carvalho-Silva, AJ Camargo, R Gargano, ...
The Journal of Physical Chemistry C 120 (36), 19923-19931, 2016
182016
Description of the effect of temperature on food systems using the deformed Arrhenius rate law: deviations from linearity in logarithmic plots vs. inverse temperature
ND Coutinho, VHC Silva, KC Mundim, HCB de Oliveira
Rendiconti Lincei 26 (2), 141-149, 2015
152015
Selective endocytic trafficking in live cells with fluorescent naphthoxazoles and their boron complexes
GG Dias, BL Rodrigues, JM Resende, HDR Calado, CA de Simone, ...
Chemical Communications 51 (44), 9141-9144, 2015
152015
Combined Role of the Asymmetric Counteranion-Directed Catalysis (ACDC) and Ionic Liquid Effect for the Enantioselective Biginelli Multicomponent Reaction
HGO Alvim, DLJ Pinheiro, VH Carvalho-Silva, M Fioramonte, FC Gozzo, ...
The Journal of organic chemistry 83 (19), 12143-12153, 2018
122018
Fully relativistic rovibrational energies and spectroscopic constants of the lowest, A′:(1) 2 u, A:(1) 1 u, and states of molecular chlorine
DFS Machado, VHC Silva, CS Esteves, R Gargano, LGM Macedo, ...
Journal of molecular modeling 18, 4343–4348, 2012
112012
A novel assessment of the role of the methyl radical and water formation channel in the CH 3 OH+ H reaction
FO Sanches-Neto, ND Coutinho, VH Carvalho-Silva
Physical Chemistry Chemical Physics 19 (36), 24467-24477, 2017
92017
Investigation of the Abstraction and Dissociation Mechanism in the Nitrogen Trifluoride Channels: Combined Post-Hartree–Fock and Transition State Theory Approaches
D Claudino, R Gargano, VH Carvalho-Silva, GM e Silva, WF da Cunha
The Journal of Physical Chemistry A 120 (28), 5464-5473, 2016
92016
Theoretical investigation of nitric oxide interaction with aluminum phthalocyanine
VHC Silva, MP Martins, HCB de Oliveira, AJ Camargo
Journal of Molecular Graphics and Modelling 29 (6), 777-783, 2011
92011
From statistical thermodynamics to molecular kinetics: the change, the chance and the choice
V Aquilanti, EP Borges, ND Coutinho, KC Mundim, VH Carvalho-Silva
Rendiconti Lincei. Scienze Fisiche e Naturali 29 (4), 787-802, 2018
72018
Contribution of Directional Dihydrogen Interactions in the Supramolecular Assembly of Single Crystals: Quantum Chemical and Structural Investigation of C17H17N3O2 Azine
LR de Almeida, PS Carvalho Jr, HB Napolitano, SS Oliveira, AJ Camargo, ...
Crystal Growth & Design 17 (10), 5145-5153, 2017
72017
Effect of the Methanol Molecule on the Stabilization of C18H18O4 Crystal: Combined Theoretical and Structural Investigation
LO Sallum, HB Napolitano, PS Carvalho Jr, AF Cidade, GLB de Aquino, ...
The Journal of Physical Chemistry A 118 (43), 10048-10056, 2014
72014
Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling
ND Coutinho, FO Sanches‐Neto, VH Carvalho‐Silva, HCB de Oliveira, ...
Journal of computational chemistry 39 (30), 2508-2516, 2018
62018
The HI+ OH→ H2O+ I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics.
ND Coutinho, VH Carvalho-Silva, HCB de Oliveira, V Aquilanti
ICCSA (5), 297-313, 2017
52017
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