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Research article

First published 2009-7

DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules

Emildo Marcano, Emilio Squitieri, Juan Murgich [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2002-8

Ab Initio Study of the Dipole Hyperpolarizabilities of Uracil

Humberto Soscún, Elba Manrique, Javier Hernández

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 1995-10

Comment: On the Relative Heats of Formation of C 3 H 7 O + Ions. An ab initio Molecular Orbital [G2(MP2) and CBS-Q] Study

Peter E. Andersen, Steen Hammerum

European Journal of Mass Spectrometry

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Research article

First published 2010-5

Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase

Humberto Soscún

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2018-11

DFT calculation and NBO population analysis of the 2,4,6-Tri-Phenyl- λ 3 - Phosphinine dianion

Achour Sadi, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2018-2

Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction

Yong-Kang Chen, Ming-Hua Chen, Zhen-Tao An [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-11

Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

R. Soriano Jartín, I. García Cuesta, A. Sánchez de Merás [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Static Dipole Polarizability of o-,m- and p-Benzyne isomers: Ab initio,DFT and CCSD calculations

Humberto Soscún, Carlos Toro-Mendoza, Esker Chacín [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2014-1

Computational study of the transition state of the 2,4-dimethyl-2,4-pentanediol pyrolysis reaction in gas phase by ab initio methods

E. Echeverría, J.A. Guaregua

Journal of Computational Methods in Sciences and Engineering

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Research article

First published

A theoretical study on the dihydrogen bonding interactions in various MgH 2 and BeH 2 complexes

Marzieh Sohrabi, Zahra Shariatinia, Mohammad Yousefi

Main Group Chemistry

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