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Issues
14 September 2012
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: From graphite to diamond: Reaction pathways of the phase transition
J. Chem. Phys. 137, 101101 (2012)
https://doi.org/10.1063/1.4752249
ARTICLES
Theoretical Methods and Algorithms
An adaptive weighted ensemble procedure for efficient computation of free energies and first passage rates
J. Chem. Phys. 137, 104101 (2012)
https://doi.org/10.1063/1.4748278
Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids
J. Chem. Phys. 137, 104104 (2012)
https://doi.org/10.1063/1.4749381
Completeness-optimized basis sets: Application to ground-state electron momentum densities
J. Chem. Phys. 137, 104105 (2012)
https://doi.org/10.1063/1.4749272
Advanced Experimental Techniques
Zero-quantum stochastic dipolar recoupling in solid state nuclear magnetic resonance
J. Chem. Phys. 137, 104201 (2012)
https://doi.org/10.1063/1.4749258
Atoms, Molecules, and Clusters
Cold collisions of polyatomic molecular radicals with S-state atoms in a magnetic field: An ab initio study of He + |${\rm CH}_2(\tilde{X})$| collisions
T. V. Tscherbul; T. A. Grinev; H.-G. Yu; A. Dalgarno; Jacek Kłos; Lifang Ma (马莉芳); Millard H. Alexander
J. Chem. Phys. 137, 104302 (2012)
https://doi.org/10.1063/1.4748258
Infrared spectroscopy of hydrated naphthalene cluster anions
J. Chem. Phys. 137, 104303 (2012)
https://doi.org/10.1063/1.4750371
Structures of N2Ar, O2Ar, and O2Xe dimers studied by Coulomb explosion imaging
J. Chem. Phys. 137, 104308 (2012)
https://doi.org/10.1063/1.4750980
Alternating-gradient focusing of the benzonitrile-argon van der Waals complex
J. Chem. Phys. 137, 104310 (2012)
https://doi.org/10.1063/1.4748814
Terahertz and far-infrared synchrotron spectroscopy and global modeling of methyl mercaptan, CH332SH
Li-Hong Xu; R. M. Lees; G. T. Crabbe; J. A. Myshrall; H. S. P. Müller; C. P. Endres; O. Baum; F. Lewen; S. Schlemmer; K. M. Menten; B. E. Billinghurst
J. Chem. Phys. 137, 104313 (2012)
https://doi.org/10.1063/1.4745792
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal
J. Chem. Phys. 137, 104314 (2012)
https://doi.org/10.1063/1.4742968
Liquids, Glasses, and Crystals
Single file and normal dual mode diffusion in highly confined hard sphere mixtures under flow
J. Chem. Phys. 137, 104501 (2012)
https://doi.org/10.1063/1.4750413
Hexatic phase and water-like anomalies in a two-dimensional fluid of particles with a weakly softened core
J. Chem. Phys. 137, 104503 (2012)
https://doi.org/10.1063/1.4749260
Calculation of the melting point of alkali halides by means of computer simulations
J. Chem. Phys. 137, 104507 (2012)
https://doi.org/10.1063/1.4745205
Structure, compressibility factor, and dynamics of highly size-asymmetric binary hard-disk liquids
J. Chem. Phys. 137, 104509 (2012)
https://doi.org/10.1063/1.4751546
Relationship between mesoscale dynamics and shear relaxation of ionic liquids with long alkyl chain
Tsuyoshi Yamaguchi; Ken-ichi Mikawa; Shinobu Koda; Kenta Fujii; Hitoshi Endo; Mitsuhoro Shibayama; Hiroshi Hamano; Yasuhiro Umebayashi
J. Chem. Phys. 137, 104511 (2012)
https://doi.org/10.1063/1.4751547
Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water
J. Chem. Phys. 137, 104512 (2012)
https://doi.org/10.1063/1.4749382
Surfaces, Interfaces, and Materials
Nucleation mechanism for vapor-to-liquid transition from substrates with nanoscale pores opened at one end
J. Chem. Phys. 137, 104701 (2012)
https://doi.org/10.1063/1.4749319
Quantum efficiency of intermediate-band solar cells based on non-compensated n-p codoped TiO2
J. Chem. Phys. 137, 104702 (2012)
https://doi.org/10.1063/1.4750981
Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics
J. Chem. Phys. 137, 104704 (2012)
https://doi.org/10.1063/1.4749380
Polymers and Soft Matter
Effect of nanoparticle polydispersity on the self-assembly of polymer tethered nanospheres
J. Chem. Phys. 137, 104901 (2012)
https://doi.org/10.1063/1.4748817
Electrostatic correlations in inhomogeneous charged fluids beyond loop expansion
J. Chem. Phys. 137, 104902 (2012)
https://doi.org/10.1063/1.4750044
Nonequilibrium polymer chains induced by conformational transitions in densely interfacial layers
J. Chem. Phys. 137, 104903 (2012)
https://doi.org/10.1063/1.4751479
Charge renormalization of bilayer elastic properties
J. Chem. Phys. 137, 104905 (2012)
https://doi.org/10.1063/1.4751481
Element-specific study of local segmental dynamics of polyethylene terephthalate upon physical aging
J. Chem. Phys. 137, 104906 (2012)
https://doi.org/10.1063/1.4751553
Dynamic mechanisms of generation of oscillatory cluster patterns in a globally coupled chemical system
J. Chem. Phys. 137, 104908 (2012)
https://doi.org/10.1063/1.4749792
Wertheim's association theory applied to one site patchy colloids: Beyond the single bonding condition
J. Chem. Phys. 137, 104909 (2012)
https://doi.org/10.1063/1.4751480
Electrostatic interactions between Janus particles
J. Chem. Phys. 137, 104910 (2012)
https://doi.org/10.1063/1.4751482
Orientational interactions in block copolymer melts: Self-consistent field theory
J. Chem. Phys. 137, 104911 (2012)
https://doi.org/10.1063/1.4752198
Biological Molecules and Networks
Electron ionization and dissociation of aliphatic amino acids
J. Chem. Phys. 137, 105101 (2012)
https://doi.org/10.1063/1.4749244
Ab initio determination of coarse-grained interactions in double-stranded DNA
J. Chem. Phys. 137, 105102 (2012)
https://doi.org/10.1063/1.4748105
LETTERS TO THE EDITOR
Errata
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.