+++ 9 статей J. OF CHEM. PHYS. и Sciencedirect

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1)

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http://dx.doi.org/10.1016/0009-2614(96)00478-2 

Sciencedirect

Evaluation of transition state properties by density functional theory

Joseph L. Durant

Chemical Physics Letters
Volume 256, Issue 6, 12 July 1996, Pages 595-602

2)

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http://dx.doi.org/10.1063/1.3059784

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

Author(s): Wu Q (Wu, Qin)1, Kaduk B (Kaduk, Benjamin)1, Van Voorhis T (Van Voorhis, Troy)1
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 3 Article Number: 034109 Published: JAN 21 2009


3)

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http://dx.doi.org/10.1063/1.2991180

Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules

Author(s): Johansson AJ (Johansson, Adam Johannes), Blomberg MRA (Blomberg, Margareta R. A.), Siegbahn PEM (Siegbahn, Per E. M.)
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 129 Issue: 15 Article Number: 154301 Published: OCT 21 2008


4)

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http://dx.doi.org/10.1063/1.2920196

What can we learn from the adiabatic connection formalism about local hybrid functionals?

Author(s): Arbuznikov AV (Arbuznikov, Alexei V.), Kaupp M (Kaupp, Martin)
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 128 Issue: 21 Article Number: 214107 Published: JUN 7 2008

5)

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http://dx.doi.org/10.1063/1.2795700

Local hybrid functionals: An assessment for thermochemical kinetics

Author(s): Kaupp M (Kaupp, Martin), Bahmann H (Bahmann, Hilke), Arbuznikov AV (Arbuznikov, Alexei V.)
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 19 Article Number: 194102 Published: NOV 21 2007

6)

http://dx.doi.org/10.1063/1.2429058

A thermochemically competitive local hybrid functional without gradient corrections

Author(s): Bahmann H (Bahmann, Hilke), Rodenberg A (Rodenberg, Alexander), Arbuznikov AV (Arbuznikov, Alexei V.), Kaupp M (Kaupp, Martin)
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 126 Issue: 1 Article Number: 011103 Published: JAN 7 2007

7)

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http://dx.doi.org/ нет его

THE APPLICATION OF DENSITY FUNCTIONAL THEORY TO THE OPTIMIZATION OF TRANSITION-STATE STRUCTURES .1. ORGANIC MIGRATION REACTIONS

Author(s): FAN L, ZIEGLER T
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 92 Issue: 6 Pages: 3645-3652 Published: MAR 15 1990

Publisher: AMER INST PHYSICS, CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999
IDS Number: CU658
ISSN: 0021-9606

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http://dx.doi.org/10.1016/j.theochem.2005.10.003

Sciencedirect
Kinetic study of the hydrogen abstraction reaction H2O2+H -> H-2+HO2 by ab initio and density functional theory calculations

Author(s): Tarchouna Y, Bahri M, Jaidine N, Ben Lakhdar Z
Journal of Molecular Structure: THEOCHEM
Volume 758, Issue 1, 16 January 2006, Pages 53-60



9)

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http://dx.doi.org/10.1063/1.1774975

Development of density functionals for thermochemical kinetics

Author(s): Boese AD, Martin JML
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 121 Issue: 8 Pages: 3405-3416 Published: AUG 22 2004

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DOI к 7 имеется.

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 dx.doi.org/10.1063/1.457820 

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http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000092000006003645000001&idtype=cvips&gifs=yes

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Спасибо Большое!