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Molecular Physics An International Journal at the Interface Between Chemistry and Physics, Volume 107 Issue 8 - 12 2009

A Special Issue in Honour of Professor Henry F. Schaefer

Advert: Molecular Physics Longuet-Higgins Young Author's Prize - http://www.tandf.co.uk/journals/authors/tmph_authors_prize.asp
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2008 Impact Factor: 1.478 (©2009 Thomson Reuters, Journal Citation Reports®)
ISSN: 1362-3028 (electronic) 0026-8976 (paper)
Publication Frequency: 24 issues per year
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Editorial
A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III
T. Daniel Crawford; C. David Sherrill
Page 711
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Invited Articles
Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O
Mohammad Solimannejad; Steve Scheiner
Pages 713 – 719
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Exchange and dynamic correlation
Nicholas C. Handy
Pages 721 – 726
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High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes
Stuart Carter;  Nicholas C. Handy; Joel M. Bowman
Pages 727 – 737
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Infrared spectra, structure and bonding in the LiO2, LiO2Li, LiO and Li2O molecules in solid neon
Xuefeng Wang; Lester Andrews
Pages 739 – 748
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Origin of substituent effects in edge-to-face aryl–aryl interactions
Steven E. Wheeler; K. N. Houk
Pages 749 – 760
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Conformers of gaseous threonine
Tamás Szidarovszky;  Gábor Czakó; Attila G. Császár
Pages 761 – 775
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A comparative computational study of matrix-peptide interactions in MALDI mass spectrometry: the interaction of four tripeptides with the MALDI matrices 2,5-dihyroxybenzoic acid, α-cyano-4-hydroxy-cinnamic acid and 3,5-dihyroxybenzoic acid
Kaori Ueno-Noto; Dennis S. Marynick
Pages 777 – 788
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On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer
Rollin A. King
Pages 789 – 795
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Group theoretical treatment of Jahn–Teller versus spin-orbit effects on geometries, rovibronic levels and nuclear spin species of bismuth and antimony clusters
Krishnan Balasubramanian
Pages 797 – 807
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Fe+- and Mg+-polycyclic aromatic hydrocarbon complexes
Charles W. Bauschlicher Jr
Pages 809 – 818
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Accurate calculations in drug discovery research: the biological roles of magnesium and calcium ions
W. Graham Richards
Pages 819 – 822
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Band gap tuning in nanodiamonds: first principle computational studies
Andrey A. Fokin; Peter R. Schreiner
Pages 823 – 830
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Ab initio study of dissolution and precipitation reactions from the edge, kink, and terrace sites of quartz as a function of pH
Shikha Nangia; Barbara J. Garrison
Pages 831 – 843
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Excited-state non-adiabatic dynamics simulations of pyrrole
Mario Vazdar;  Mirjana Eckert-Maksić;  Mario Barbatti; Hans Lischka
Pages 845 – 854
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Characterizations of novel binuclear alkaline-earth metallocenes: M2(η5-E5)2 (M = Be, Mg and Ca; E = P and As)
Xiuhui Zhang;  Se Li; Qian-Shu Li
Pages 855 – 861
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Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations
Xin Zhou;  David A. Hrovat;  Rolf Gleiter; Weston Thatcher Borden
Pages 863 – 870
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Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies
Masahiro Ehara;  Jeffery R. Gour; Piotr Piecuch
Pages 871 – 880
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