JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29  (11-2015)

Period of time： 2015年29期

Publisher： John Wiley & Sons Inc

Founded in： 1980

Total resources： 105

E-ISSN： 1096-987x|36|29

ISSN： 0192-8651

Subject： O Mathematical Sciences and Chemical

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JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29

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Cover Image, Volume 36, Issue 29

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. i-ii

John Wiley & Sons Inc

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pKA in proteins solving the Poisson–Boltzmann equation with finite elements

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2147-2157

John Wiley & Sons Inc

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Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2158-2167

John Wiley & Sons Inc

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A coupled‐cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2168-2176

John Wiley & Sons Inc

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Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2177-2187

John Wiley & Sons Inc

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Efficient “On‐the‐Fly” calculation of Raman Spectra from Ab‐Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2188-2192

John Wiley & Sons Inc

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Germanium, carbon‐germanium, and silicon‐germanium triangulenes

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2193-2199

John Wiley & Sons Inc

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The PyPES library of high quality semi‐global potential energy surfaces

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2200-2207

John Wiley & Sons Inc

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Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 36,issue 29 , Vol. 36, Iss. 29, 2015-11 , pp. 2208-2208

John Wiley & Sons Inc

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