| 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 shift of formaldehyde in water 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 | 148 | 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 water T 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 | 78 | 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 |
