Search research articles
Contact Us
Filters
Showing results (1-10 of 33) with videos related to
Page
of 4
Sort By:
Journal of Computational Chemistry
|
November 19, 2016
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime
Valter H Carvalho-Silva, Vincenzo Aquilanti, Heibbe C B de Oliveira, et al.
Journal of Molecular Graphics & Modelling
|
February 24, 2011
Theoretical investigation of nitric oxide interaction with aluminum phthalocyanine
Valter H C Silva, Marcos P Martins, Heibbe C B de Oliveira, et al.
Journal of Chemical Information and Modeling
|
December 3, 2025
ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants
Diullio P Santos, Jefferson R Dias-Silva, Luiz H K Q Júnior, et al.
Journal of Molecular Modeling
|
March 19, 2017
Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study
Clodoaldo Valverde, Rosemberg F N Rodrigues, Daniel F S Machado, et al.
The Journal of Physical Chemistry Letters
|
March 3, 2018
Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores
Thiago O Lopes, Daniel F Scalabrini Machado, Chad Risko, et al.
The Journal of Physical Chemistry. A
|
July 3, 2013
Alternative approach to calculate two-center overlap matrix through deformed exponential function
Fernando C Rangel, Arthur A Mamiya, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. B
|
August 10, 2018
Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum
Arsênio P V Neto, Daniel F Scalabrini Machado, Thiago O Lopes, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 24, 2025
Car-Parrinello Molecular Dynamics Elucidate Atomic Nitrogen Reactivity Under Nanoflask (C<sub>70</sub>) Confinement Conditions
Núbia Maria Nunes Rodrigues, Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, et al.
Scientific Reports
|
September 23, 2022
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. A
|
May 21, 2016
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr
Nayara D Coutinho, Vincenzo Aquilanti, Valter H C Silva, et al.
Page
of 4
Search research articles
Search
Showing results (1-10 of 33) with videos related to
Sort By:
Page
of 4
Journal of Computational Chemistry
|
November 19, 2016
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime
Valter H Carvalho-Silva, Vincenzo Aquilanti, Heibbe C B de Oliveira, et al.
Journal of Molecular Graphics & Modelling
|
February 24, 2011
Theoretical investigation of nitric oxide interaction with aluminum phthalocyanine
Valter H C Silva, Marcos P Martins, Heibbe C B de Oliveira, et al.
Journal of Chemical Information and Modeling
|
December 3, 2025
ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants
Diullio P Santos, Jefferson R Dias-Silva, Luiz H K Q Júnior, et al.
Journal of Molecular Modeling
|
March 19, 2017
Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study
Clodoaldo Valverde, Rosemberg F N Rodrigues, Daniel F S Machado, et al.
The Journal of Physical Chemistry Letters
|
March 3, 2018
Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores
Thiago O Lopes, Daniel F Scalabrini Machado, Chad Risko, et al.
The Journal of Physical Chemistry. A
|
July 3, 2013
Alternative approach to calculate two-center overlap matrix through deformed exponential function
Fernando C Rangel, Arthur A Mamiya, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. B
|
August 10, 2018
Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum
Arsênio P V Neto, Daniel F Scalabrini Machado, Thiago O Lopes, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 24, 2025
Car-Parrinello Molecular Dynamics Elucidate Atomic Nitrogen Reactivity Under Nanoflask (C<sub>70</sub>) Confinement Conditions
Núbia Maria Nunes Rodrigues, Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, et al.
Scientific Reports
|
September 23, 2022
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. A
|
May 21, 2016
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr
Nayara D Coutinho, Vincenzo Aquilanti, Valter H C Silva, et al.
Page
of 4