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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 2009-4

Ab initio exploration of layer slipping transformations in kaolinite up to 60 GPa

P. H. J. Mercier, Y. Le Page

Materials Science and Technology

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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 2020-11

Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations

Edoardo Aprà, Ashish Bhattarai, Eric Baxter [...]

Applied Spectroscopy

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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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Other

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 2022-12

Terahertz Spectroscopy and Ab-Initio Vibrational Analysis of Two Crystalline Forms of 5,5-Diethylbarbituric Acid

Ryoichi Kumazawa, Keisuke Sawada, Yoshiharu Toriumi [...]

Applied Spectroscopy

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Research article

First published 2016-2

Predicting the adsorption of n -perfluorohexane ( n -C 6 F 14 ) on BAM-P109 activated carbon using an ab initio force field

Fenglei Cao, Zhifeng Jing, Huai Sun

Adsorption Science & Technology

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Research article

First published 2008-9

Essential oil Composition of Dendropanax Gonatopodus from Monteverde,Costa Rica. An ab Initio Examination of Aromadendrane Sesquiterpenoids

William N. Setzer

Natural Product Communications

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