| Rm1: A reparameterization of am1 for h, c, n, o, p, s, f, cl, br, and i GB Rocha, RO Freire, AM Simas, JJP Stewart Journal of Computational Chemistry 27 (10), 1101-1111, 2006 | 933 | 2006 |
| GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations JDC Maia, GA Urquiza Carvalho, CP Mangueira Jr, SR Santana, ... Journal of chemical theory and computation 8 (9), 3072-3081, 2012 | 304 | 2012 |
| NAMD goes quantum: an integrative suite for hybrid simulations MCR Melo, RC Bernardi, T Rudack, M Scheurer, C Riplinger, JC Phillips, ... Nature methods 15 (5), 351-354, 2018 | 206 | 2018 |
| Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu (III), Gd (III), and Tb (III) RO Freire, GB Rocha, AM Simas Inorganic Chemistry 44 (9), 3299-3310, 2005 | 192 | 2005 |
| Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening OV de Oliveira, GB Rocha, AS Paluch, LT Costa Journal of Biomolecular Structure and Dynamics 39 (11), 3924-3933, 2021 | 136 | 2021 |
| Sparkle/PM7 lanthanide parameters for the modeling of complexes and materials JDL Dutra, MAM Filho, GB Rocha, RO Freire, AM Simas, JJP Stewart Journal of chemical theory and computation 9 (8), 3333-3341, 2013 | 120 | 2013 |
| Sparkle model for AM1 calculation of lanthanide complexes: improved parameters for europium GB Rocha, RO Freire, NB da Costa, GF De Sá, AM Simas Inorganic Chemistry 43 (7), 2346-2354, 2004 | 97 | 2004 |
| Emission quantum yield of europium (III) mixed complexes with thenoyltrifluoroacetonate and some aromatic ligands FRG e Silva, JFS Menezes, GB Rocha, S Alves, HF Brito, RL Longo, ... Journal of Alloys and Compounds 303, 364-370, 2000 | 89 | 2000 |
| Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes JDL Dutra, GB Rocha, RO Freire, AM Simas RSC advances 3 (37), 16747, 2013 | 75 | 2013 |
| Sparkle/PM3 for the modeling of europium (III), gadolinium (III), and terbium (III) complexes RO Freire, GB Rocha, AM Simas Journal of the Brazilian Chemical Society 20, 1638-1645, 2009 | 75 | 2009 |
| Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations RO Freire, GB Rocha, AM Simas Journal of Molecular Modeling 12, 373-389, 2006 | 71 | 2006 |
| Modeling rare earth complexes: Sparkle/PM3 parameters for thulium (III) RO Freire, GB Rocha, AM Simas Chemical Physics Letters 425 (1-3), 138-141, 2006 | 59 | 2006 |
| On the charge factors of the simple overlap model for the ligand field in lanthanide coordination compounds RQ Albuquerque, GB Rocha, OL Malta, P Porcher Chemical Physics Letters 331 (5-6), 519-525, 2000 | 55 | 2000 |
| Efficient synthesis of 16 aromatic Morita–Baylis–Hillman adducts: Biological evaluation on Leishmania amazonensis and Leishmania chagasi CGL Junior, PAC de Assis, FPL Silva, SCO Sousa, NG de Andrade, ... Bioorganic chemistry 38 (6), 279-284, 2010 | 49 | 2010 |
| Sparkle/AM1 parameters for the modeling of samarium (III) and promethium (III) complexes RO Freire, NB da Costa, GB Rocha, AM Simas Journal of Chemical Theory and Computation 2 (1), 64-74, 2006 | 49 | 2006 |
| Synthesis and Luminescent Properties of Novel Europium(III) Heterocyclic β‐Diketone Complexes with Lewis Bases: Structural Analysis Using the Sparkle/AM1 … R Pavithran, MLP Reddy, SA Junior, RO Freire, GB Rocha, PP Lima European journal of inorganic chemistry 2005 (20), 4129-4137, 2005 | 48 | 2005 |
| Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes RO Freire, GB Rocha, RQ Albuquerque, AM Simas Journal of Luminescence 111 (1-2), 81-87, 2005 | 44 | 2005 |
| RM1 Model for the Prediction of Geometries of Complexes of the Trications of Eu, Gd, and Tb MAM Filho, JDL Dutra, HLB Cavalcanti, GB Rocha, AM Simas, RO Freire Journal of Chemical Theory and Computation 10 (8), 3031-3037, 2014 | 41 | 2014 |
| Design of ligands to obtain lanthanide ion complexes displaying high quantum efficiencies of luminescence using the sparkle model WM Faustino, GB Rocha, FRG e Silva, OL Malta, GF de Sá, AM Simas Journal of Molecular Structure: THEOCHEM 527 (1-3), 245-251, 2000 | 41 | 2000 |
| Synthesis and conformational study of a new class of highly bioactive compounds E Ventura, SA do Monte, BG Oliveira, CGL Junior, GB Rocha, ... Chemical Physics Letters 449 (4-6), 336-340, 2007 | 38 | 2007 |
