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Issues
7 August 2015
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: Tracking molecular structure deformation and relaxation in real time
J. Chem. Phys. 143, 051101 (2015)
https://doi.org/10.1063/1.4927918
Communication: The simplified generalized entropy theory of glass-formation in polymer melts
J. Chem. Phys. 143, 051102 (2015)
https://doi.org/10.1063/1.4927766
Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding
J. Chem. Phys. 143, 051103 (2015)
https://doi.org/10.1063/1.4927575
Communication: Maximum caliber is a general variational principle for nonequilibrium statistical mechanics
J. Chem. Phys. 143, 051104 (2015)
https://doi.org/10.1063/1.4928193
ARTICLES
Theoretical Methods and Algorithms
Spin polarization transfer by the radical pair mechanism
J. Chem. Phys. 143, 054101 (2015)
https://doi.org/10.1063/1.4927589
Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm
J. Chem. Phys. 143, 054104 (2015)
https://doi.org/10.1063/1.4927916
Truncation-based energy weighting string method for efficiently resolving small energy barriers
J. Chem. Phys. 143, 054105 (2015)
https://doi.org/10.1063/1.4927580
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
J. Chem. Phys. 143, 054106 (2015)
https://doi.org/10.1063/1.4927784
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
J. Chem. Phys. 143, 054107 (2015)
https://doi.org/10.1063/1.4927476
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
J. Chem. Phys. 143, 054108 (2015)
https://doi.org/10.1063/1.4927594
Voltage equilibration for reactive atomistic simulations of electrochemical processes
J. Chem. Phys. 143, 054109 (2015)
https://doi.org/10.1063/1.4927562
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations
J. Chem. Phys. 143, 054302 (2015)
https://doi.org/10.1063/1.4927668
An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions
Jason D. Bender; Paolo Valentini; Ioannis Nompelis; Yuliya Paukku; Zoltan Varga; Donald G. Truhlar; Thomas Schwartzentruber; Graham V. Candler
J. Chem. Phys. 143, 054304 (2015)
https://doi.org/10.1063/1.4927571
Theoretical investigation of the dynamics of O(1D→3P) electronic quenching by collision with Xe
J. Chem. Phys. 143, 054306 (2015)
https://doi.org/10.1063/1.4927704
Electronic quenching of O(1D) by Xe: Oscillations in the product angular distribution and their dependence on collision energy
Lauren A. Garofalo; Mica C. Smith; Paul J. Dagdigian; Jacek Kłos; Millard H. Alexander; Kristie A. Boering; Jim Jr-Min Lin
J. Chem. Phys. 143, 054307 (2015)
https://doi.org/10.1063/1.4927705
Influence of substituents on the nature of metal⋯π interaction and its cooperativity with halogen bond
J. Chem. Phys. 143, 054308 (2015)
https://doi.org/10.1063/1.4927669
Liquids, Glasses, and Crystals
On the origin of multi-component bulk metallic glasses: Atomic size mismatches and de-mixing
J. Chem. Phys. 143, 054501 (2015)
https://doi.org/10.1063/1.4927560
Microscopic origin of temporal heterogeneities in translational dynamics of liquid water
J. Chem. Phys. 143, 054503 (2015)
https://doi.org/10.1063/1.4927709
Relaxations in the metastable rotator phase of n-eicosane
J. Chem. Phys. 143, 054507 (2015)
https://doi.org/10.1063/1.4928059
Nature of the first-order liquid-liquid phase transition in supercooled silicon
J. Chem. Phys. 143, 054508 (2015)
https://doi.org/10.1063/1.4928194
Surfaces, Interfaces, and Materials
Bandgap engineering of Magnéli phase TinO2n−1: Electron-hole self-compensation
J. Chem. Phys. 143, 054701 (2015)
https://doi.org/10.1063/1.4928062
Polymers and Soft Matter
Dynamics of protein aggregation and oligomer formation governed by secondary nucleation
J. Chem. Phys. 143, 054901 (2015)
https://doi.org/10.1063/1.4927655
Thermoelectricity and thermodiffusion in charged colloids
B. T. Huang; M. Roger; M. Bonetti; T. J. Salez; C. Wiertel-Gasquet; E. Dubois; R. Cabreira Gomes; G. Demouchy; G. Mériguet; V. Peyre; M. Kouyaté; C. L. Filomeno; J. Depeyrot; F. A. Tourinho; R. Perzynski; S. Nakamae
J. Chem. Phys. 143, 054902 (2015)
https://doi.org/10.1063/1.4927665
Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory
J. Chem. Phys. 143, 054904 (2015)
https://doi.org/10.1063/1.4927819
Biological Molecules and Networks
Massively parallel sampling of lattice proteins reveals foundations of thermal adaptation
J. Chem. Phys. 143, 055101 (2015)
https://doi.org/10.1063/1.4927565