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Molecular Physics An International Journal at the Interface Between Chemistry and Physics, Volume 102 Issue 23 & 24 2004

A Special Issue in Honour of Professor Nicholas C. Handy

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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Original Article
Scientific biography
Nicholas Charles Handy
Pages 2395 – 2397
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The molecular physics lecture 2004: (i) Density functional theory, (ii) Quantum Monte Carlo
Nicholas C. Handy
Pages 2399 – 2409
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Variational vibrational calculations using high-order anharmonic force fields
Gábor Czakó;  Tibor Furtenbacher;  Attila G. Császár; Viktor Szalay
Pages 2411 – 2423
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New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
Karol Kowalski; Piotr Piecuch
Pages 2425 – 2449
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Electronic structure of vanadium and chromium carbide cations, VC+ and CrC+. Ground and low-lying states
Ioannis S. K. Kerkines; Aristides Mavridis
Pages 2451 – 2466
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Performance of the OPBE exchange-correlation functional
Marcel Swart;  Andreas W. Ehlers; Koop Lammertsma
Pages 2467 – 2474
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Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives
Jon Baker;  Krzysztof Wolinski;  Massimo Malagoli; Peter Pulay
Pages 2475 – 2484
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Solvent rearrangement for an excited electron of the iodide–water pentamer
Han Myoung Lee; Kwang S. Kim
Pages 2485 – 2489
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Theoretical study of the secondary structures of unionized Poly(γ-D-glutamic acid)
Yi Gao; Yun-Dong Wu
Pages 2491 – 2498
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Benchmarking ethylene and ethane: second-order Møller–Plesset pair energies for localized molecular orbitals
Claire C. M. Samson; Wim Klopper
Pages 2499 – 2510
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MCQDPT studies of beryllium molecule in cylindrical harmonic confining potential
John M. H. Lo; Mariusz Klobukowski
Pages 2511 – 2519
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Solving polynomial equations for chemical problems using Gröbner bases
Manfred Minimair; Michael P. Barnett
Pages 2521 – 2535
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Activation of anti-cancer drug cisplatin — is the activated complex fully aquated?
Johan Raber;  Chuanbao Zhu; Leif A. Eriksson
Pages 2537 – 2544
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Theoretical study of the electron density distributions of glycyl-L-threonine dihydrate
Ning Yu; Jr Kenneth M. Merz
Pages 2545 – 2557
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A comparison of polarization and bond functions for density functional calculations
Jesper Bruun;  Trygve Helgaker; Frank Jensen
Pages 2559 – 2562
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Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
Ibon Alkorta;  José Elguero;  Otilia Mó;  Manuel Yáñez; Janet E. Del Bene
Pages 2563 – 2574
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Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide
Ya-Jun Liu;  Petter Persson; Sten Lunell
Pages 2575 – 2584
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