Gerd Bruno Rocha
Gerd Bruno Rocha
Professor and Researcher at Department of Chemistry, Federal University of Paraiba - UFPB
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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
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
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
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
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
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
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
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
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
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
Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes
JDL Dutra, GB Rocha, RO Freire, AM Simas
RSC advances 3 (37), 2013
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
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
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
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
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
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
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
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
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
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