| 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 | 55 | 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 | 51 | 2015 |
| Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol EE Fileti, MA Castro, S Canuto Chemical Physics Letters 452 (1-3), 54-58, 2008 | 46 | 2008 |
| 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 | 42 | 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 | 41 | 2005 |
| 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 |
| 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 | 31 | 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 |
| 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 |
| Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents G Colherinhas, TL Fonseca, MA Castro, K Coutinho, S Canuto The Journal of Chemical Physics 139 (9), 2013 | 25 | 2013 |
| Theoretical determination of the spectroscopic constants of CaH+ S Canuto, MA Castro, K Sinha Physical Review A 48 (3), 2461, 1993 | 25 | 1993 |
| Spectroscopic properties of vitamin E models in solution LBA Oliveira, G Colherinhas, TL Fonseca, MA Castro Chemical Physics Letters 628, 49-53, 2015 | 24 | 2015 |
| Ab initio polarizabilities calculations of singly charged polyacetylene oligomers TL Fonseca, MA Castro, C Cunha, OAV Amaral Synthetic metals 123 (1), 11-15, 2001 | 23 | 2001 |
| Theoretical determination of the spectroscopic constants of the MgC molecule MA Castro, S Canuto, F Muller-Plathe Astrophysical Journal, Part 2-Letters (ISSN 0004-637X), vol. 367, Feb. 1 …, 1991 | 23 | 1991 |
| Vibrational effects on the dynamic electric properties of hydrogen peroxide E Santiago, MA Castro, TL Fonseca, PK Mukherjee The Journal of chemical physics 128 (6), 2008 | 22 | 2008 |
| Second hyperpolarizabilities of the lithium salt of pyridazine Li–H3C4N2 and lithium salt electride Li–H3C4N2⋯ Na2 O Silveira, MA Castro, SA Leão, TL Fonseca Chemical Physics Letters 633, 241-246, 2015 | 21 | 2015 |
| Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence TK Ghosh, AK Das, M Castro, S Canuto, PK Mukherjee Physical Review A 48 (4), 2686, 1993 | 20 | 1993 |
| 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 | 19 | 2011 |
