JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12  (05-2015)

Period of time： 2015年12期

Publisher： John Wiley & Sons Inc

Founded in： 1980

Total resources： 105

E-ISSN： 1096-987x|36|12

ISSN： 0192-8651

Subject： O Mathematical Sciences and Chemical

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JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12

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Cover Image, Volume 36, Issue 12

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. i-ii

John Wiley & Sons Inc

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Toward the complete range separation of non‐hybrid exchange–correlation functional

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 871-877

John Wiley & Sons Inc

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Fep1d: A script for the analysis of reaction coordinates

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 878-882

John Wiley & Sons Inc

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The topology of the Ehrenfest force density revisited. A different perspective based on Slater‐type orbitals

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 883-890

John Wiley & Sons Inc

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Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13‐dichloropentacene

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 891-900

John Wiley & Sons Inc

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The behavior of benzene confined in a single wall carbon nanotube

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 901-906

John Wiley & Sons Inc

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State‐specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 907-925

John Wiley & Sons Inc

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The performance of low‐cost commercial cloud computing as an alternative in computational chemistry

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 926-933

John Wiley & Sons Inc

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Why many semiempirical molecular orbital theories fail for liquid water and how to fix them

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 934-939

John Wiley & Sons Inc

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Introduction of periodic boundary conditions into UNRES force field

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 12 , Vol. 36, Iss. 12, 2015-05 , pp. 940-946

John Wiley & Sons Inc

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