JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18  (07-2015)

Period of time： 2015年18期

Publisher： John Wiley & Sons Inc

Founded in： 1980

Total resources： 105

E-ISSN： 1096-987x|36|18

ISSN： 0192-8651

Subject： O Mathematical Sciences and Chemical

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JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18

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Cover Image, Volume 36, Issue 18

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. i-ii

John Wiley & Sons Inc

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The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ‐hole interaction in the NCY⋯oPH3⋯NCX and OPH3⋯NCX⋯NCY (X, YF, Cl, and Br) complexes

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1349-1358

John Wiley & Sons Inc

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A solvation‐free‐energy functional: A reference‐modified density functional formulation

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1359-1369

John Wiley & Sons Inc

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Nucleic acid reactivity: Challenges for next‐generation semiempirical quantum models

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1370-1389

John Wiley & Sons Inc

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1390-1398

John Wiley & Sons Inc

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Quantum supercharger library: Hyper‐parallelism of the Hartree–Fock method

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1399-1409

John Wiley & Sons Inc

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Quantum supercharger library: Hyper‐parallel integral derivatives algorithms for ab initioQM/MM dynamics

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1410-1419

John Wiley & Sons Inc

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Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2o as an example

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 18 , Vol. 36, Iss. 18, 2015-07 , pp. 1420-1427

John Wiley & Sons Inc

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Total 8 item(s)