Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry: International Journal of Quantum Chemistry: Vol 106, No 13

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International Journal of Quantum Chemistry: Volume 106, Issue 13

Special Issue:Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry

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Preface: Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry

Photoionization of C2F4 in the VUV region

First principles study of 1,2-dichlorobenzene adsorption on metallic carbon nanotubes

Theoretical electronic spectra of 2-aminopurine in vapor and in water

Quark–boson molecular orbital calculations

DFT calculation of core-electron binding energies of pyrimidine and purine bases

Determination of electronic energy levels for the heteromolecular ions HeH2+, LiH3+, and BeH4+ from the Hamilton–Jacobi equation

Effects of impurities on polaron dynamics in conjugated polymers: Effective potentials

Polaron stability under collision with different defects in conjugated polymers

Equation-of-motion coupled-cluster study of Jahn–Teller effect in X2E CF3O• and CF3S•

Density functional theory study of metabolic derivatives of the oxidation of paracetamol

Investigation of the Nile Red spectra by semi-empirical calculations and spectrophotometric measurements

Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method

Coriolis coupling on the rotational and vibrational energy transfer in H2O+ Ar collisions: Classical trajectories simulation

Fitting potential energy surface of reactive systems via genetic algorithm

Calculation of proton affinity using the CR-CCSD[T]/ECP method

Excitation of the a1Πg and B3Πg electronic states of the nitrogen molecule by electron impact

MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions

Molecular dynamics simulations of a set of isoniazid derivatives bound to InhA, the enoyl-acp reductase from M. tuberculosis

GSA algorithm applied to electronic structure II: UHF-GSA method

Theoretical and experimental study of aparisthman: A natural product with anti-ulcer activity

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)nHF with n = 1, 2, and 3

Theoretical conformational study of poly(trans-1, 2-di(2-thienyl) ethylene): Effects on the electronic structure and optical properties

Macromolecular properties from light-scattering experimental data using linear inverse problem theory

One-electron approach to describe charge and orbital order in Mn2OBO3

Application of the equivalent-core calculation to the Cl in core level on condensed SiCl4

Comparative analysis of ArnCl2 (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

Electronic structure study of the reaction C2H → C2H + H2

One-electron properties using a CI method based on multiple Hartree–Fock solutions

New approach using the relativistic Hamilton–Jacobi equation to evaluate the correct energy levels for the hydrogen atom

Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model

Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach

Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study

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Photoionization of C₂F₄ in the VUV region

Determination of electronic energy levels for the heteromolecular ions HeH²⁺, LiH³⁺, and BeH⁴⁺ from the Hamilton–Jacobi equation

Equation-of-motion coupled-cluster study of Jahn–Teller effect in X²E CF₃O^• and CF₃S^•

Coriolis coupling on the rotational and vibrational energy transfer in H₂O+ Ar collisions: Classical trajectories simulation

Excitation of the a¹Π_g and B³Π_g electronic states of the nitrogen molecule by electron impact

MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC⁺ and GeSi⁺ ions

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)_nHF with n = 1, 2, and 3

One-electron approach to describe charge and orbital order in Mn₂OBO₃

Application of the equivalent-core calculation to the Cl in core level on condensed SiCl₄

Comparative analysis of Ar_nCl₂ (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

Electronic structure study of the reaction C₂H → C₂H + H₂