Top 20 Most Downloaded Articles

The Journal of Chemical Physics -- October 2009

The 20 research articles with the most full-text downloads during the month, in descending order

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Molecular structure determination from x-ray scattering patterns of laser-aligned symmetric-top molecules
P. J. Ho, D. Starodub, D. K. Saldin, V. L. Shneerson, A. Ourmazd, and R. Santra
J. Chem. Phys. 131, 131101 (2009) (4 pages)
Abstract Full Text: [ HTML Sectioned HTML      PDF (775 kB) ]

Casimir chemistry
D. P. Sheehan
J. Chem. Phys. 131, 104706 (2009) (11 pages)
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Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
Joachim Friedrich, Sonia Coriani, Trygve Helgaker, and Michael Dolg
J. Chem. Phys. 131, 154102 (2009) (10 pages)
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Atomic charge densities generated using an iterative stockholder procedure
Timothy C. Lillestolen and Richard J. Wheatley
J. Chem. Phys. 131, 144101 (2009) (6 pages)
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Generalized Langevin models of molecular dynamics simulations with applications to ion channels
Dan Gordon, Vikram Krishnamurthy, and Shin-Ho Chung
J. Chem. Phys. 131, 134102 (2009) (11 pages)
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
J. Chem. Phys. 98, 5648 (1993) (5 pages)
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Toward improved density functionals for the correlation energy
Ajit J. Thakkar and Shane P. McCarthy
J. Chem. Phys. 131, 134109 (2009) (12 pages)
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Equation of State Calculations by Fast Computing Machines
Nicholas Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller, and Edward Teller
J. Chem. Phys. 21, 1087 (1953) (6 pages)
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Direct visualization of the H–Xe bond in xenon hydrides: Xenon isotopic shift in the IR spectra
Vladimir I. Feldman, Alexey V. Kobzarenko, Irina A. Baranova, Alexander V. Danchenko, Fedor F. Sukhov, Ehud Tsivion, and R. Benny Gerber
J. Chem. Phys. 131, 151101 (2009) (3 pages)
Abstract Full Text: [ HTML Sectioned HTML      PDF (76 kB) ]

Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, and Michael L. Klein
J. Chem. Phys. 79, 926 (1983) (10 pages)
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The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
Marta Araújo, Benjamin Lasorne, Alexandre L. Magalhães, Graham A. Worth, Michael J. Bearpark, and Michael A. Robb
J. Chem. Phys. 131, 144301 (2009) (8 pages)
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Zero kinetic energy photoelectron spectra of the allyl radical, C₃H₅
T. Gilbert, Ingo Fischer, and P. Chen
J. Chem. Phys. 113, 561 (2000) (6 pages)
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Exploration of effective potential landscapes using coarse reverse integration
Thomas A. Frewen, Gerhard Hummer, and Ioannis G. Kevrekidis
J. Chem. Phys. 131, 134104 (2009) (15 pages)
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Progress and challenges in the automated construction of Markov state models for full protein systems
Gregory R. Bowman, Kyle A. Beauchamp, George Boxer, and Vijay S. Pande
J. Chem. Phys. 131, 124101 (2009) (11 pages)
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Strong correlations via constrained-pairing mean-field theory
Takashi Tsuchimochi and Gustavo E. Scuseria
J. Chem. Phys. 131, 121102 (2009) (4 pages)
Abstract Full Text: [ HTML Sectioned HTML      PDF (124 kB) ]

Tracing ultrafast hydrogen migration in allene in intense laser fields by triple-ion coincidence momentum imaging
Huailiang Xu, Tomoya Okino, and Kaoru Yamanouchi
J. Chem. Phys. 131, 151102 (2009) (4 pages)
Abstract Full Text: [ HTML Sectioned HTML      PDF (382 kB) ]

Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
Sundaram Balasubramanian, Axel Kohlmeyer, and Michael L. Klein
J. Chem. Phys. 131, 144506 (2009) (4 pages)
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Separating forward and backward pathways in nonequilibrium umbrella sampling
Alex Dickson, Aryeh Warmflash, and Aaron R. Dinner
J. Chem. Phys. 131, 154104 (2009) (10 pages)
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Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures
Mark J. Pond, William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, and Thomas M. Truskett
J. Chem. Phys. 131, 161101 (2009) (4 pages)
Abstract Full Text: [ HTML Sectioned HTML      PDF (167 kB) ]

A theoretical study of water equilibria: The cluster distribution versus temperature and pressure for (H₂O)_n, n=1–60, and ice
Annika Lenz and Lars Ojamäe
J. Chem. Phys. 131, 134302 (2009) (13 pages)
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