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Herbert C. Georg
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An efficient statistically converged average configuration for solvent effects
K Coutinho, HC Georg, TL Fonseca, V Ludwig, S Canuto
Chemical physics letters 437 (1-3), 148-152, 2007
1882007
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization
HC Georg, K Coutinho, S Canuto
The Journal of chemical physics 126 (3), 034507, 2007
1282007
Converged Electronic Polarization of Acetone in Liquid Water and the Role in the n–π∗ Transition
HC Georg, K Coutinho, S Canuto
Chemical physics letters 429 (1-3), 119-123, 2006
1012006
A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the transition of acrolein in water
HC Georg, K Coutinho, S Canuto
The Journal of chemical physics 123 (12), 124307, 2005
532005
Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π–π* transition
RC Barreto, K Coutinho, HC Georg, S Canuto
Physical Chemistry Chemical Physics 11 (9), 1388-1396, 2009
512009
A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects
TL Fonseca, JR Sabino, MA Castro, HC Georg
The Journal of chemical physics 133 (14), 144103, 2010
482010
A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study
HC Georg, K Coutinho, S Canuto
Chemical physics letters 413 (1-3), 16-21, 2005
432005
Polarization effects on the electric properties of urea and thiourea molecules in solid phase
OL Santos, TL Fonseca, JR Sabino, HC Georg, MA Castro
The Journal of Chemical Physics 143 (23), 234503, 2015
402015
Electronic properties of water in liquid environment. A sequential QM/MM study using the free energy gradient method
HC Georg, S Canuto
The Journal of Physical Chemistry B 116 (36), 11247-11254, 2012
402012
NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method
RM Gester, HC Georg, S Canuto, MC Caputo, PF Provasi
The Journal of Physical Chemistry A 113 (52), 14936-14942, 2009
382009
Thermodynamic stability of hydrogen‐bonded systems in polar and nonpolar environments
H Pašalić, AJA Aquino, D Tunega, G Haberhauer, MH Gerzabek, ...
Journal of computational chemistry 31 (10), 2046-2055, 2010
332010
The sequential QM/MM method and its applications to solvent effects in electronic and structural properties of solutes
K Coutinho, R Rivelino, HC Georg, S Canuto
Solvation effects on molecules and biomolecules, 159-189, 2008
322008
Polarization and spectral shift of benzophenone in supercritical water
TL Fonseca, HC Georg, K Coutinho, S Canuto
The Journal of Physical Chemistry A 113 (17), 5112-5118, 2009
302009
Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study
EE Fileti, HC Georg, K Coutinho, S Canuto
Journal of the Brazilian Chemical Society 18, 74-84, 2007
272007
Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π–π* excited state structure and properties of uracil in water
C Bistafa, HC Georg, S Canuto
Computational and Theoretical Chemistry 1040, 312-320, 2014
262014
Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution
LR Franco, I Brandão, TL Fonseca, HC Georg
The Journal of chemical physics 145 (19), 194301, 2016
232016
Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment
RM Gester, C Bistafa, HC Georg, K Coutinho, S Canuto
Theoretical Chemistry Accounts 133 (1), 1-8, 2014
172014
Ab initio study of weakly bound halogen complexes: RX⋯ PH3
HC Georg, EE Fileti, T Malaspina
Journal of molecular modeling 19 (1), 329-336, 2013
172013
Isomerization effects on chemical shifts and spin‐spin coupling constants of polyacetylene chains: A GIAO‐DFT study
G Colherinhas, TL Fonseca, HC Georg, MA Castro
International Journal of Quantum Chemistry 111 (7‐8), 1616-1625, 2011
162011
Monte Carlo–quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
MC Caputo, PF Provasi, L Benitez, HC Georg, S Canuto, K Coutinho
The Journal of Physical Chemistry A 118 (32), 6239-6247, 2014
152014
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Articles 1–20