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Physical Chemistry Chemical Physics : PCCP
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September 1, 2023
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, et al.
The Journal of Physical Chemistry. B
|
April 4, 2022
Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium
Mateus Bergami, Andre L D Santana, Jorge Charry Martinez, et al.
Journal of Molecular Modeling
|
October 15, 2025
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications
Neidy S S Dos Santos, Loubenky Surfin, William Silva, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 14, 2022
Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand
Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
November 2, 2022
Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution
Fernanda Lima Matos, Evandro L Duarte, Gabriel S V Muniz, et al.
The Journal of Chemical Physics
|
August 10, 2014
Communication: Transient anion states of phenol…(H₂O)n (n = 1, 2) complexes: search for microsolvation signatures
Eliane M de Oliveira, Thiago C Freitas, Kaline Coutinho, et al.
Journal of Computational Chemistry
|
February 4, 2010
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments
Hasan Pasalić, Adélia J A Aquino, Daniel Tunega, et al.
Journal of Chemical Theory and Computation
|
August 11, 2021
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems
Dmitrii M Nikolaev, Madushanka Manathunga, Yoelvis Orozco-Gonzalez, et al.
Journal of Chemical Theory and Computation
|
November 8, 2017
An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems
Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María Del Carmen Marín, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
December 8, 2021
Spectrophotometric studies of charge-transfer complexes formed with ions N,N'-alkyldiyl-bis(pyridinium) derivatives and iodide
Fernando Rodrigues de Carvalho, Fernando da Silva, Ricardo de Lima, et al.
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of 7
Search research articles
Search
Showing results (51-60 of 62) with videos related to
Sort By:
Page
of 7
Physical Chemistry Chemical Physics : PCCP
|
September 1, 2023
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, et al.
The Journal of Physical Chemistry. B
|
April 4, 2022
Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium
Mateus Bergami, Andre L D Santana, Jorge Charry Martinez, et al.
Journal of Molecular Modeling
|
October 15, 2025
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications
Neidy S S Dos Santos, Loubenky Surfin, William Silva, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 14, 2022
Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand
Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
November 2, 2022
Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution
Fernanda Lima Matos, Evandro L Duarte, Gabriel S V Muniz, et al.
The Journal of Chemical Physics
|
August 10, 2014
Communication: Transient anion states of phenol…(H₂O)n (n = 1, 2) complexes: search for microsolvation signatures
Eliane M de Oliveira, Thiago C Freitas, Kaline Coutinho, et al.
Journal of Computational Chemistry
|
February 4, 2010
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments
Hasan Pasalić, Adélia J A Aquino, Daniel Tunega, et al.
Journal of Chemical Theory and Computation
|
August 11, 2021
Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems
Dmitrii M Nikolaev, Madushanka Manathunga, Yoelvis Orozco-Gonzalez, et al.
Journal of Chemical Theory and Computation
|
November 8, 2017
An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems
Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María Del Carmen Marín, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
December 8, 2021
Spectrophotometric studies of charge-transfer complexes formed with ions N,N'-alkyldiyl-bis(pyridinium) derivatives and iodide
Fernando Rodrigues de Carvalho, Fernando da Silva, Ricardo de Lima, et al.
Page
of 7