JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9  (07-2007)

Period of time： 2007年9期

Publisher： John Wiley & Sons Inc

Founded in： 1980

Total resources： 105

E-ISSN： 1096-987x|28|9

ISSN： 0192-8651

Subject： O Mathematical Sciences and Chemical

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JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9

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Using pseudo amino acid composition to predict protein structural class: Approached by incorporating 400 dipeptide components

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1463-1466

John Wiley & Sons Inc

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Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1467-1475

John Wiley & Sons Inc

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Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1476-1484

John Wiley & Sons Inc

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Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1485-1502

John Wiley & Sons Inc

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Atoms in molecules interpretation of the anomeric effect in the OCO unit

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1516-1530

John Wiley & Sons Inc

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Vibrational corrections to geometries of transition metal complexes from density functional theory

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1531-1537

John Wiley & Sons Inc

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Polarizable model potential function for nucleic acid bases

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1538-1550

John Wiley & Sons Inc

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Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1551-1560

John Wiley & Sons Inc

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Theoretical study of the role of solvent H2O in neopentyl and pinacol rearrangements

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1561-1571

John Wiley & Sons Inc

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Hybrid molecular dynamics‐quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters

JOURNAL OF COMPUTATIONAL CHEMISTRY,volume 28,issue 9 , Vol. 28, Iss. 9, 2007-07 , pp. 1572-1581

John Wiley & Sons Inc

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