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Articles (10)

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1-10 of 10 results for ab initio MO calculations

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Select article: Tellurium-containing Chalcogen Rings

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Research article

First published 1999-2

Tellurium-containing Chalcogen Rings

Jari Taavitsainen, Risto S. Laitinen

Main Group Chemistry

Select article: Rotational Isomers in Anhydrides from IR Spectroscopy and MO Calculations

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Research article

First published 1985-11

Rotational Isomers in Anhydrides from IR Spectroscopy and MO Calculations

N. B. Colthup

Applied Spectroscopy

Select article: The Aryl Cation – the Trapping and Characterisation of a Hyper-Reactive Species

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Research article

First published 2003-3

The Aryl Cation – the Trapping and Characterisation of a Hyper-Reactive Species

Terence J. Kemp

Progress in Reaction Kinetics and Mechanism

Select article: Gas-Phase Infrared Spectrum of Vanadium (III) Oxyfluoride,OVF: Theoretical and Experimental Investigations †

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Research article

First published 2003-12

Gas-Phase Infrared Spectrum of Vanadium (III) Oxyfluoride,OVF: Theoretical and Experimental Investigations †

Abdul W. Allaf

Journal of Chemical Research

Select article: An Ab Initio Theoretical Study of the CH + H2 ⇌ Ch3 * ⇌ Ch2 + H Reactions

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Research article

First published 1991-03

An Ab Initio Theoretical Study of the CH + H2 ⇌ Ch3 * ⇌ Ch2 + H Reactions

Mutsumi Aoyagi, Ron Shepard, Albert F. Wagner

The International Journal of High Performance Computing Applications

Select article: Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry Studies of Low Molecular Weight Dendrimers

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Research article

First published 2003-6

Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry Studies of Low Molecular Weight Dendrimers

Zhenwen Zhao, Shaoxiang Xiong, Xiangwen Liu [...]

European Journal of Mass Spectrometry

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

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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

Select article: Interconversion Pathways of Chalcogen Rings. An Ab Initio MO Study of Model Reactions Involving Hypervalent Sulfur and Selenium Hydrides

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Research article

First published 1996-5

Interconversion Pathways of Chalcogen Rings. An Ab Initio MO Study of Model Reactions Involving Hypervalent Sulfur and Selenium Hydrides

Reijo J. Suontamo, Risto S. Laitinen

Main Group Chemistry

Select article: New Scorpionate Oxovanadium Complexes: Syntheses and Crystal Structures of a Series of Vanadium (IV) Complexes with Mixed Ligands of Polypyrazolylborates and Substituted Acetylacetonates

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Research article

First published 2007-2

New Scorpionate Oxovanadium Complexes: Syntheses and Crystal Structures of a Series of Vanadium (IV) Complexes with Mixed Ligands of Polypyrazolylborates and Substituted Acetylacetonates

Yong Heng Xing, Katsuyuki Aoki, Zheng Sun [...]

Journal of Chemical Research

Select article: Isomerisation Reactions of α-Methyl Allyl [Acetate,Trifluoroacetate]: Theoretical Study

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Research article

First published 2013-9

Isomerisation Reactions of α-Methyl Allyl [Acetate,Trifluoroacetate]: Theoretical Study

Abolfazl Shiroudi, Ehsan Zahedi

Progress in Reaction Kinetics and Mechanism

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