Métodos de química teórica e modelagem molecular NH Morgon, KR Coutinho
323 2007 Solvent effects from a sequential Monte Carlo-quantum mechanical approach K Coutinho, S Canuto
Advances in quantum chemistry 28, 89-105, 1997
219 1997 Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the K Coutinho, S Canuto
The Journal of Chemical Physics 113 (20), 9132-9139, 2000
216 2000 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 DICE: A Monte Carlo program for molecular liquid simulation K Coutinho, S Canuto
University of São Paulo, Brazil, 1997
188 1997 A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene K Coutinho, S Canuto, MC Zerner
The Journal of Chemical Physics 112 (22), 9874-9880, 2000
186 2000 Lições de física de Feynman: edição definitiva RP Feynman, RB Leighton, M Sands
Bookman, 2008
181 2008 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 Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in waterT Malaspina, K Coutinho, S Canuto
The Journal of chemical physics 117 (4), 1692-1699, 2002
123 2002 From hydrogen bond to bulk: Solvation analysis of the n ‐π* transition of formaldehyde in water S Canuto, K Coutinho
International Journal of Quantum Chemistry 77 (1), 192-198, 2000
116 2000 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 The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water K Coutinho, S Canuto
Journal of Molecular Structure: THEOCHEM 632 (1-3), 235-246, 2003
107 2003 Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments K Coutinho, RC Guedes, BJC Cabral, S Canuto
Chemical physics letters 369 (3-4), 345-353, 2003
89 2003 Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects K Coutinho, MJ De Oliveira, S Canuto
International journal of quantum chemistry 66 (3), 249-253, 1998
85 1998 New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents S Canuto, K Coutinho, D Trzesniak
Academic Press 41, 161-183, 2002
77 2002 Solvent effects in chemical processes. Water-assisted proton transfer reaction of pterin in aqueous environment P Jaramillo, K Coutinho, S Canuto
The Journal of Physical Chemistry A 113 (45), 12485-12495, 2009
70 2009 Theoretical analysis of the hydrogen bond interaction between acetone and water K Coutinho, N Saavedra, S Canuto
Journal of Molecular Structure: THEOCHEM 466 (1-3), 69-75, 1999
68 1999 Synthesis, mechanism of formation, and molecular orbital calculations of arylamidoximes RM Srivastava, MC Pereira, WWM Faustino, K Coutinho, JV dos Anjos, ...
Monatshefte für Chemie-Chemical Monthly 140, 1319-1324, 2009
67 2009 An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water WR Rocha, K Coutinho, WB de Almeida, S Canuto
Chemical physics letters 335 (1-2), 127-133, 2001
66 2001 A Monte Carlo-quantum mechanics study of the lowest n–π* and π–π* states of uracil in water V Ludwig, K Coutinho, S Canuto
Physical Chemistry Chemical Physics 9 (35), 4907-4912, 2007
62 2007 