| 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 | 209 | 2007 |
| 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), 2007 | 144 | 2007 |
| 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 | 108 | 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 RC Barreto, K Coutinho, HC Georg, S Canuto Physical Chemistry Chemical Physics 11 (9), 1388-1396, 2009 | 60 | 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 HC Georg, K Coutinho, S Canuto The Journal of chemical physics 123 (12), 2005 | 56 | 2005 |
| 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), 2010 | 54 | 2010 |
| 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 | 52 | 2012 |
| 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), 2015 | 50 | 2015 |
| 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 | 45 | 2005 |
| 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 | 42 | 2009 |
| 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 | 37 | 2010 |
| 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), 2016 | 34 | 2016 |
| 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: Computational Methods and …, 2008 | 32 | 2008 |
| 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 | 32 | 2007 |
| 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 | 31 | 2014 |
| 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 | 31 | 2009 |
| Ab initio study of weakly bound halogen complexes: RX⋯PH3 HC Georg, EE Fileti, T Malaspina Journal of molecular modeling 19, 329-336, 2013 | 20 | 2013 |
| Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes I Brandão, LR Franco, TL Fonseca, MA Castro, HC Georg The Journal of Chemical Physics 146 (22), 2017 | 18 | 2017 |
| 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, 1-8, 2014 | 18 | 2014 |
| 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 | 18 | 2011 |
