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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

Free access

Other

First published 2000-2

Investigation of Structural Properties of Heteropropellane Compounds by ab initio methods †

Ali Ebrahimi, Farzad Deyhimi, Hosein Roohi

Journal of Chemical Research

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Research article

First published 2007-1

A coupled-cluster approach to polarizabilities: Computational aspects

B.K. Sahoo, B.P. Das, R.K. Chaudhuri [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH 3 -HF

Wu Di, Li Zhi-Ru, Ding Yi-Hong [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Analysis of accuracy in ab initio calculations of the static dipole polarizability components. Examples of the water molecule and hydroxide ion

Gaétan Weck, Anne Milet, Robert Moszynski [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2007-9

Comparison of van der Waals coefficient C 6 of sodium clusters obtained via spherical jellium background model and all-electron ab initio method

Arup Banerjee, Manoj K. Harbola

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-11

Third-order nonlinear optical responses of molecules in the intermediate and strong correlation regime: Variation of second hyperpolarizability in the bond dissociation

Masayoshi Nakano, Satoru Yamada, Kizashi Yamaguchi

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2002-8

Modelling of the isotopic exchange reaction of lithium ion complexed by crown-ethers in vacuum and in ethanol

C. Millot, F. Dehez

Journal of Computational Methods in Sciences and Engineering

Open access

Research article

First published 2020

A mechanistic study of 1,3,5-trisubstituted-1,2,3-triazoles by Ab initio method

Jinsong Gu, Xiuhui Lu

Progress in Reaction Kinetics and Mechanism

Open access

Research article

First published 2024-7

Setting standards for a diagnostic test of aviation English for student pilots

Maria Treadaway, John Read

Language Testing

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