Sparkle/PM3 for the modeling of europium(III), gadolinium(III), and terbium(III) complexes

by Freire,Ricardo O., Rocha,Gerd B., Simas,Alfredo M.
Published 2009

RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science

by Lima,Nathalia B.D., Rocha,Gerd B., Freire,Ricardo O., Simas,Alfredo M.
Published 2019

Revisiting the origin of the preferential π-π stacking conformation of the (+)-8-phenylmenthyl acrylate

by Capim,Saulo L, Santana,Sidney R, Oliveira,Boaz G. de, Rocha,Gerd B, Vasconcellos,Mário L. A. A
Published 2010

1,3-thiazolium-5-thiolates mesoionic compounds: semiempirical evaluation of their first static hyperpolarizabilities and synthesis of new examples

by Lyra,Bruno F., Morais,Soraya A. de, Rocha,Gerd B., Miller,Joseph, Moura,Gustavo L. C., Simas,Alfredo M., Peppe,Clovis, Athayde-Filho,Petrônio F. de
Published 2010

Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifungal Activity of New Imides Derived from Safrole

by Vilela,Raquel F., Costa,Normando A. S., Souza,Helivaldo D. S., Cruz,Luiz E. G., Assis,Kelyonara M. S. de, Lima,Edeltrudes O., Cordeiro,Laísa V., Lira,Bruno F., Athayde-Filho,Petronio F. de, Rocha,Gerd B., Barbosa-Filho,José M.
Published 2020

Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives

by Souza Jr.,Joselito S., Martins,Evandro P. S., Souza,Helivaldo D. S., Oliveira,Rafael F. de, Alves,Francinara S., Lima,Edeltrudes O., Cordeiro,Laísa V., Trindade,Emmely O., Lira,Bruno F., Rocha,Gerd B., Athayde-Filho,Petronio F. de, Barbosa-Filho,José M.
Published 2021