Solvent effects from a sequential Monte Carlo-quantum mechanical approach K Coutinho, S Canuto
Advances in quantum chemistry 28, 89-105, 1997
225 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
221 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
215 2007 Relative strength of hydrogen bond interaction in alcohol–water complexes EE Fileti, P Chaudhuri, S Canuto
Chemical Physics Letters 400 (4-6), 494-499, 2004
191 2004 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
190 2000 DICE: A Monte Carlo program for molecular liquid simulation K Coutinho, S Canuto
University of São Paulo, Brazil, 1997
187 1997 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
150 2007 Solvation effects on molecules and biomolecules: computational methods and applications S Canuto
Springer Science & Business Media, 2010
147 2010 Spectroscopy of confined atomic systems: effect of plasma AN Sil, S Canuto, PK Mukherjee
Advances in Quantum Chemistry 58, 115-175, 2009
144 2009 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
125 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
119 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
109 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
91 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 Quantifying multiple-body interaction terms in H-bonded HCN chains with many-body perturbation/coupled-cluster theories R Rivelino, P Chaudhuri, S Canuto
The Journal of chemical physics 118 (23), 10593-10601, 2003
84 2003 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 Molecular structure–optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules MG Vivas, DL Silva, J Malinge, M Boujtita, R Zaleśny, W Bartkowiak, ...
Scientific Reports 4 (1), 4447, 2014
73 2014 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
71 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
69 1999