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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 methodHerbert 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 waterHerbert 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 EnvironmentsDanillo 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 polarizationHerbert C Georg, Kaline Coutinho, Sylvio Canuto
Journal of Molecular Modeling|August 17, 2012
Ab initio study of weakly bound halogen complexes: RX⋯PH3Herbert 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* transitionRafael 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 ConformersDanillo 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 polaritiesLeandro 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 studyIdney 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 solutionLeandro R Franco, Idney Brandão, Tertius L Fonseca, et al.
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