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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 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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Research article

First published

Theoretical insights into the reaction mechanisms between azacyclopropenylidene and R-H (R = F,OH,NH 2,CH 3 ): An alternative approach to the formation of ketenimine

Wenxing He, Weihua Wang, Xiaojun Tan [...]

Main Group Chemistry

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Research article

First published 1998-2

The Nuclear-Chemical Method of Carbenium and Silylenium Cation Generation. Ab Initio Calculations in Radiochemistry

B.F. Shchegolev, T.A. Kochina

Main Group Chemistry

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Research article

First published 2010-5

Comparative study between ONIOM,ab initio and DFT methods,application: α and β L-fucopyranose

Sofiane Moussi, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

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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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Other

First published 2003-4

Ab Initio Theoretical Studies of Relative Stabilities and IR Spectrum of 5-Methylcytosine Tautomers †

Lida Ghassemzadeh, Majid Monajjemi, Karim Zare

Journal of Chemical Research

Free access

Research article

First published 2005-8

Ab Initio Study of Geminal Steric Hindrance Effects on the Stability of Conformations of Cyclohexane Derivatives

Davood Nori-Shargh, Mostafa Mohamadpour Amini, Maryam Jafari [...]

Journal of Chemical Research

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Research article

First published 2007-5

Ab initio investigation on the nonlinear optical properties of silicon clusters Si n (n=3–8)

Benoît Champagne, Maxime Guillaume, Didier Bégué [...]

Journal of Computational Methods in Sciences and Engineering

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