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 |
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 |
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 |
DFT study of third-order nonlinear susceptibility of a chalcone crystal C Valverde, FAP Osório, TL Fonseca, B Baseia Chemical Physics Letters 706, 170-174, 2018 | 46 | 2018 |
Static polarizabilities of doubly charged polyacetylene oligomers: basis set and electron correlation effects LN Oliveira, OAV Amaral, MA Castro, TL Fonseca Chemical physics 289 (2-3), 221-230, 2003 | 41 | 2003 |
MP2 static first hyperpolarizability of azo-enaminone isomers TL Fonseca, HCB De Oliveira, OAV Amaral, MA Castro Chemical physics letters 413 (4-6), 356-361, 2005 | 40 | 2005 |
Ab initio polarizabilities of polyenic chains with conformational defects CP de Melo, TL Fonseca Chemical physics letters 261 (1-2), 28-34, 1996 | 37 | 1996 |
Theoretical study of the static first hyperpolarizability of azo-enaminone compounds HCB De Oliveira, TL Fonseca, MA Castro, OAV Amaral, S Cunha The Journal of chemical physics 119 (16), 8417-8423, 2003 | 36 | 2003 |
The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization TL Fonseca, K Coutinho, S Canuto The Journal of chemical physics 129 (3), 2008 | 35 | 2008 |
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 |
Theoretical analysis of the hydration of C60 in normal and supercritical conditions G Colherinhas, TL Fonseca, EE Fileti Carbon 49 (1), 187-192, 2011 | 33 | 2011 |
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 |
Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li–H3C4N2⋯ Ca S Marques, MA Castro, SA Leão, TL Fonseca Chemical Physics Letters 659, 76-79, 2016 | 30 | 2016 |
Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections AS Dutra, MA Castro, TL Fonseca, EE Fileti, S Canuto The Journal of chemical physics 132 (3), 2010 | 30 | 2010 |
Polarization and solvatochromic shift of ortho-betaine in water TL Fonseca, K Coutinho, S Canuto Chemical Physics 349 (1-3), 109-114, 2008 | 29 | 2008 |
Dynamic (hyper) polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections ES Naves, MA Castro, TL Fonseca The Journal of chemical physics 134 (5), 2011 | 28 | 2011 |
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide TL Fonseca, HCB de Oliveira, MA Castro Chemical Physics Letters 457 (1-3), 119-123, 2008 | 28 | 2008 |
Static and dynamic first hyperpolarizabilities of azo-enaminone isomers TL Fonseca, MA Castro, HCB de Oliveira, S Cunha Chemical physics letters 442 (4-6), 259-264, 2007 | 27 | 2007 |
Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study TL Fonseca, K Coutinho, S Canuto The Journal of chemical physics 126 (3), 2007 | 27 | 2007 |
Hydrogen bond interactions between acetone and supercritical water TL Fonseca, K Coutinho, S Canuto Physical Chemistry Chemical Physics 12 (25), 6660-6665, 2010 | 26 | 2010 |