Herbert de Castro Georg
机构: Professor de Física, Universidade Federal de Goiás
每年引用次数
引用次数
引用: 1,235
H-指数: 19
I10-指数 : 26
出版物: 44
An efficient statistically converged average configuration for solvent effects
K. Coutinho , H.C. Georg , T.L. Fonseca , V. Ludwig
Chemical Physics Letters 437 ( 1) 148 -152
118
2007
Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: A theoretical study including environment polarization effect
O.L. Santos , J.R. Sabino , H.C. Georg , T.L. Fonseca
Chemical Physics Letters 669 176 -180
9
2017
First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method
T.L. Fonseca , M.A. Castro , E.M. Torres , H.C. Georg
Chemical Physics Letters 699 261 -266
6
2018
The influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds
E.M. Torres , L. Adriano Junior , H.C. Georg , M.A. Castro
Chemical Physics Letters 736 136798
1
2019
Polarization and spectral shift of benzophenone in supercritical water.
T. L. Fonseca , H. C. Georg , K. Coutinho , S. Canuto
Journal of Physical Chemistry A 113 ( 17) 5112 -5118
21
2009
A theoretical investigation of electric properties of L-arginine phosphate monohydrate including environment polarization effects.
T. L. Fonseca , J. R. Sabino , M. A. Castro , H. C. Georg
Journal of Chemical Physics 133 ( 14) 144103 -144103
28
2010
Isomerization effects on chemical shifts and spin-spin coupling constants of polyacetylene chains: A GIAO-DFT study†
G. Colherinhas , T. L. Fonseca , H. C. Georg , M. A. Castro
International Journal of Quantum Chemistry 111 1616 -1625
13
2011
Polarization effects on the electric properties of urea and thiourea molecules in solid phase.
O. L. Santos , T. L. Fonseca , J. R. Sabino , H. C. Georg
Journal of Chemical Physics 143 ( 23) 234503 -234503
23
2015
A combination of the sequential QM/MM and the free energy gradient methodologies with applications
HC Georg , TS Fernandes , S Canuto , N Takenaka
Practical Aspects of Computational Chemistry III 231 -247
10
2014
Molecular Polarization in Liquid Environment
RC Barreto , S Canuto , K Coutinho , HC Georg
Trends and Perspectives in Modern Computational Science 6 80 -80
1
2006
Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects
NSS dos Santos , HB Barbieri , M Pinheiro , TP Fill
Journal of Molecular Liquids 125045 -125045
2024
Free Energy Gradient for Solvent Effects on Energy Hypersurface. The reaction Cl-... CH3-Br→ Cl-CH3... Br
Danillo Valverde , Herbert Georg , Sylvio R Canuto
2018
Acrolein in water: The contributon of hydrogen bond and solvation shells to the...
Sylvio Canuto , Kaline Rabelo Coutinho , Herbert de Castro Georg
Resumos
2005
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 Chemical Physics 126 ( 3) 034507 -034507
133
2007
Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition
Herbert C Georg , Kaline Coutinho , Sylvio Canuto ,
Chemical Physics Letters 429 ( 1) 119 -123
67
2006
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
Rafael C Barreto , Kaline Coutinho , Herbert C Georg , Sylvio Canuto
Physical Chemistry Chemical Physics 11 ( 9) 1388 -1396
29
2009
A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n–π* transition of acrolein in water
Herbert C Georg , Kaline Coutinho , Sylvio Canuto ,
The Journal of Chemical Physics 123 ( 12) 124307
39
2005
Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method
Herbert C Georg , Sylvio Canuto ,
Journal of Physical Chemistry B 116 ( 36) 11247 -11254
24
2012
A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study
Herbert C Georg , Kaline Coutinho , Sylvio Canuto ,
Chemical Physics Letters 413 ( 1) 16 -21
22
2005
NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.
Rodrigo M Gester , Herbert C Georg , Sylvio Canuto , M Cristina Caputo
Journal of Physical Chemistry A 113 ( 52) 14936 -14942
23
2009