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Calculo e interpretação de intensidades de bandas de transições fundamentais no infravermelho de clorofluormetanos utilizando o modelo CCFDF e cargas e dipolos atomicos ChelpGCalculation and interpretation of infrared fundamental intensities for the chlorofluoromethanes using the CCFDF model and ChelpG

Gomes, Thiago Costa Ferreira, 1983- ([s.n.], 2008)

ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes

Gomes, TCF; da Silva, JV; Vidal, LN; Vazquez, PAM; Bruns, RE (SpringerNew YorkEUA, 2008)

Theoretical aspects of binary and ternary complexes of aziridine???ammonia ruled by hydrogen bond strength

Oliveira, Boaz G.; Ara??jo, Regiane C. M. U. (2012)

Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength

Oliveira, Boaz G.; Araújo, Regiane C. M. U.; Oliveira, Boaz G.; Araújo, Regiane C. M. U. (Brasil, 2012)

B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ...

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelhoComputational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Gomes, Thiago C. F.; Silva Jr., João Viçozo da; Vidal, Luciano N.; Vazquez, Pedro A. M.; Bruns, Roy E. (Sociedade Brasileira de Química, 2008)

Atomic Polarizations Necessary For Coherent Infrared Intensity Modeling With Theoretical Calculations

Richter; Wagner E.; Silva; Arnaldo F.; Bruns; Roy E. (Amer Inst PhysicsMelville, 2017)

Parâmetros de carga para o campo de força e análise estrutural do aminoesteróide esqualamina

Segalin, Jéferson (2008)

Estudo teórico da adsorção em aluminossilicatos

Castro, Elton Anderson Santos de (2009)

Modelagem computacional de sistemas de liberação controlada de complexos de platina(II) com atividade antitumoral formados por nanocompostos de carbono

Leonardo Aparecido de Souza (Universidade Federal de Minas GeraisUFMG, 2015-03-31)

In this work, a quantum chemical investigation was performed to study the inclusion complexes formation between a carbon nanohorn (NH) and nanotube (CNT) structures with cisplatin (cDDP) and its derivative dinuclear ...

Termodinâmica de líquidos iônicos via simulação computacional.

Prado, Carlos Eduardo Resende (Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Química - PPGQ, 2006-10-04)

In this work classical molecular dynamics was used to study the pure ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM]+[BF4]-, and some solutions based in it. The OPLS-AA force field and CHelpG derived ...