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Issues
7 July 2014
ISSN 0021-9606
EISSN 1089-7690
ARTICLES
Theoretical Methods and Algorithms
An analytic mapping of oligomer potential energy surfaces to an effective Frenkel model
J. Chem. Phys. 141, 014101 (2014)
https://doi.org/10.1063/1.4880415
Lattice Boltzmann method for mixtures at variable Schmidt number
J. Chem. Phys. 141, 014102 (2014)
https://doi.org/10.1063/1.4885719
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models
J. Chem. Phys. 141, 014103 (2014)
https://doi.org/10.1063/1.4884276
Analyzing the errors of DFT approximations for compressed water systems
J. Chem. Phys. 141, 014104 (2014)
https://doi.org/10.1063/1.4885440
Rates of exponential decay in systems of discrete energy levels by Stieltjes imaging
J. Chem. Phys. 141, 014105 (2014)
https://doi.org/10.1063/1.4884785
Understanding the many-body expansion for large systems. I. Precision considerations
J. Chem. Phys. 141, 014108 (2014)
https://doi.org/10.1063/1.4885846
Spin dynamics simulation of electron spin relaxation in Ni2 +(aq)
J. Chem. Phys. 141, 014109 (2014)
https://doi.org/10.1063/1.4885050
Principal component analysis of molecular dynamics: On the use of Cartesian vs. internal coordinates
J. Chem. Phys. 141, 014111 (2014)
https://doi.org/10.1063/1.4885338
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Photodissociation dynamics of superexcited O2: Dissociation channels O(5S) vs. O(3S)
J. Chem. Phys. 141, 014301 (2014)
https://doi.org/10.1063/1.4884906
Revisiting the relaxation dynamics of isolated pyrrole
J. Chem. Phys. 141, 014303 (2014)
https://doi.org/10.1063/1.4885722
Properties of reactive oxygen species by quantum Monte Carlo
J. Chem. Phys. 141, 014305 (2014)
https://doi.org/10.1063/1.4885144
Helium in chirped laser fields as a time-asymmetric atomic switch
J. Chem. Phys. 141, 014307 (2014)
https://doi.org/10.1063/1.4885136
Action spectroscopy of SrCl+ using an integrated ion trap time-of-flight mass spectrometer
J. Chem. Phys. 141, 014309 (2014)
https://doi.org/10.1063/1.4885363
First-principles prediction of the Raman shifts in parahydrogen clusters
J. Chem. Phys. 141, 014310 (2014)
https://doi.org/10.1063/1.4885275
Liquids, Glasses, and Crystals
Dynamics and spatial correlation of voids in dense two dimensional colloids
J. Chem. Phys. 141, 014502 (2014)
https://doi.org/10.1063/1.4885035
Deformation mechanisms during nanoindentation of sodium borosilicate glasses of nuclear interest
J. Chem. Phys. 141, 014504 (2014)
https://doi.org/10.1063/1.4885850
Surfaces, Interfaces, and Materials
Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces
Colin J. Murphy; Javier Carrasco; Timothy J. Lawton; Melissa L. Liriano; Ashleigh E. Baber; Emily A. Lewis; Angelos Michaelides; E. Charles H. Sykes
J. Chem. Phys. 141, 014701 (2014)
https://doi.org/10.1063/1.4882863
Phosphine-stabilised Au9 clusters interacting with titania and silica surfaces: The first evidence for the density of states signature of the support-immobilised cluster
Gunther G. Andersson; Vladimir B. Golovko; Jason F. Alvino; Trystan Bennett; Oliver Wrede; Sol M. Mejia; Hassan S. Al Qahtani; Rohul Adnan; Nathaniel Gunby; David P. Anderson; Gregory F. Metha
J. Chem. Phys. 141, 014702 (2014)
https://doi.org/10.1063/1.4884642
Hydrogen activation, diffusion, and clustering on CeO2(111): A DFT+U study
J. Chem. Phys. 141, 014703 (2014)
https://doi.org/10.1063/1.4885546
Equation of state for Eu-doped SrSi2O2N2
Olga Ermakova; Wojciech Paszkowicz; Agata Kaminska; Justyna Barzowska; Karol Szczodrowski; Marek Grinberg; Roman Minikayev; Małgorzata Nowakowska; Stefan Carlson; Guogang Li; Ru-Shi Liu; Andrzej Suchocki
J. Chem. Phys. 141, 014705 (2014)
https://doi.org/10.1063/1.4883502
Thermal resistance at an interface between a crystal and its melt
J. Chem. Phys. 141, 014706 (2014)
https://doi.org/10.1063/1.4885849
Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes
J. Chem. Phys. 141, 014707 (2014)
https://doi.org/10.1063/1.4886378
Polymers and Soft Matter
Gaussian semiflexible rings under angular and dihedral restrictions
J. Chem. Phys. 141, 014901 (2014)
https://doi.org/10.1063/1.4885445
A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution
J. Chem. Phys. 141, 014902 (2014)
https://doi.org/10.1063/1.4884958
Biological Molecules and Networks
Spectrins in axonal cytoskeletons: Dynamics revealed by extensions and fluctuations
J. Chem. Phys. 141, 015101 (2014)
https://doi.org/10.1063/1.4885720