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The Journal of Physical Chemistry. B
|
August 17, 2012
Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method
Herbert C Georg, Sylvio Canuto
The Journal of Chemical Physics
|
January 6, 2006
Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water
Herbert C Georg, Kaline Coutinho, Sylvio Canuto
The Journal of Physical Chemistry. B
|
May 11, 2022
Free-Energy Landscape of the S<sub>N</sub>2 Reaction CH<sub>3</sub>Br + Cl<sup>-</sup> → CH<sub>3</sub>Cl + Br<sup>-</sup> in Different Liquid Environments
Danillo Valverde, Herbert C Georg, Sylvio Canuto
The Journal of Chemical Physics
|
January 26, 2007
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization
Herbert C Georg, Kaline Coutinho, Sylvio Canuto
Journal of Molecular Modeling
|
August 17, 2012
Ab initio study of weakly bound halogen complexes: RX⋯PH3
Herbert C Georg, Eudes E Fileti, Thaciana Malaspina
Physical Chemistry Chemical Physics : PCCP
|
February 19, 2009
Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition
Rafael C Barreto, Kaline Coutinho, Herbert C Georg, et al.
The Journal of Physical Chemistry. A
|
January 9, 2025
Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers
Danillo Valverde, Herbert C Georg, Gabriel I Pagola, et al.
The Journal of Chemical Physics
|
August 18, 2023
Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities
Leandro R Franco, Tertius L Fonseca, Kaline Coutinho, et al.
The Journal of Chemical Physics
|
July 15, 2024
Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC-FEG study
Idney Brandão, Herbert C Georg, Marcos A Castro, et al.
The Journal of Chemical Physics
|
November 24, 2016
Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution
Leandro R Franco, Idney Brandão, Tertius L Fonseca, et al.
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Search research articles
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Showing results (1-10 of 19) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry. B
|
August 17, 2012
Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method
Herbert C Georg, Sylvio Canuto
The Journal of Chemical Physics
|
January 6, 2006
Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water
Herbert C Georg, Kaline Coutinho, Sylvio Canuto
The Journal of Physical Chemistry. B
|
May 11, 2022
Free-Energy Landscape of the S<sub>N</sub>2 Reaction CH<sub>3</sub>Br + Cl<sup>-</sup> → CH<sub>3</sub>Cl + Br<sup>-</sup> in Different Liquid Environments
Danillo Valverde, Herbert C Georg, Sylvio Canuto
The Journal of Chemical Physics
|
January 26, 2007
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization
Herbert C Georg, Kaline Coutinho, Sylvio Canuto
Journal of Molecular Modeling
|
August 17, 2012
Ab initio study of weakly bound halogen complexes: RX⋯PH3
Herbert C Georg, Eudes E Fileti, Thaciana Malaspina
Physical Chemistry Chemical Physics : PCCP
|
February 19, 2009
Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition
Rafael C Barreto, Kaline Coutinho, Herbert C Georg, et al.
The Journal of Physical Chemistry. A
|
January 9, 2025
Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers
Danillo Valverde, Herbert C Georg, Gabriel I Pagola, et al.
The Journal of Chemical Physics
|
August 18, 2023
Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities
Leandro R Franco, Tertius L Fonseca, Kaline Coutinho, et al.
The Journal of Chemical Physics
|
July 15, 2024
Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC-FEG study
Idney Brandão, Herbert C Georg, Marcos A Castro, et al.
The Journal of Chemical Physics
|
November 24, 2016
Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution
Leandro R Franco, Idney Brandão, Tertius L Fonseca, et al.
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of 2