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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)

Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules

Terrabuio, Luiz Alberto; Haiduke, Roberto Luiz Andrade (WILEY-BLACKWELLHOBOKEN, 2013-08-02)

Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...

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 ...

Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.

Barlette, VE; Freitas, LCG (Soc Brasileira QuimicaSao PauloBrasil, 1999)

Termodinâmica estatística de líquidos com o método de Monte Carlo. I. MetodologiaStatistical thermodynamics of liquids using the Monte Carlo method. I. Methodology

Barlette, Vania Elisabeth; Freitas, Luiz Carlos Gomide (Sociedade Brasileira de Química, 1999)

Unveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system

Parra, José G.; Iza, Peter; Dominguez, Hector; Schott, Eduardo; Zarate, Ximena (Elsevier B.V., 2024)

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)