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First published 2011-7

Ab Initio Calculations of Proline Vibrations with and without Water: Consequences on the Infrared Spectra of Proline-Rich Proteins

Amélie Banc, Bernard Desbat, Dominique Cavagnat

Applied Spectroscopy

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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 2007-11

New 1,3,2-diazaphosphorinanes;synthesis,spectroscopic characterization,X-ray crystallography and ab initio calculations

Khodayar Gholivand, Zahra Shariatinia, Farzaneh Afshar [...]

Main Group Chemistry

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Research article

First published 2002-6

Ab Initio Calculation of Thermodynamic and Kinetic Quantities for 1,3-Dipolar Cycloadditions of Benzonitrile Oxide with Various Dipolarophiles †

E. Rajaian, M. Monajjemi, M.R. Gholami

Journal of Chemical Research

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Research article

First published 1998-11

“Edge” or “Vertex” Inversion at Phosphorus in the cis – trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

Ioan Silaghi-Dumitrescu, Francisco Lara-Ochoa, Ionel Haiduc

Main Group Chemistry

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Research article

First published 2019-1

Elastic constants of Dy 2 Fe 14 B crystal by ab-initio calculations

Dariusz Chrobak, Artur Chrobak, Grzegorz Ziółkowski [...]

International Journal of Applied Electromagnetics and Mechanics

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Research article

First published 2004-8

The calculation of excited-state polarizabilities of solvated molecules

Kenneth Ruud, Benedetta Mennucci, Roberto Cammi [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2003-9

Ab Initio Study of Conformational Properties of ( Z,Z,Z )-Cyclonona-1,3,6-Triene

Davood Nori-Shargh, Mostafa Mohammadpour Amini, Saeed Jameh-Bozorghi [...]

Journal of Chemical Research

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Research article

First published 2002-11

Ab initio Study of Configurations of Cycloundeca-1,2,4,5,7,8,10-heptaene

Davood Nori-Shargh, Bita Soltani, Saeed Jameh-Bozorghi [...]

Journal of Chemical Research

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Research article

First published 2011-6

Positive Ion Chemistry of SiH 4 /GeF 4 Gaseous Mixtures Studied by Ion Trap Mass Spectrometry and Ab Initio Calculations

Lorenza Operti, Roberto Rabezzana, Francesca Turco [...]

European Journal of Mass Spectrometry

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