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Issues
7 October 2011
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Communication: Rigorous calculation of dissociation energies (D) of the water trimer, (H2O)3 and (D2O)3
J. Chem. Phys. 135, 131101 (2011)
https://doi.org/10.1063/1.3647584
Communication: Broken-ergodicity and the emergence of solid behaviour in amorphous materials
J. Chem. Phys. 135, 131102 (2011)
https://doi.org/10.1063/1.3650323
ARTICLES
Theoretical Methods and Algorithms
Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine
J. Chem. Phys. 135, 134101 (2011)
https://doi.org/10.1063/1.3638268
Van der Waals interactions: Evaluations by use of a statistical mechanical method
J. Chem. Phys. 135, 134102 (2011)
https://doi.org/10.1063/1.3643339
Correction factors for boundary diffusion in reaction-diffusion master equations
J. Chem. Phys. 135, 134109 (2011)
https://doi.org/10.1063/1.3634003
An infinite swapping approach to the rare-event sampling problem
J. Chem. Phys. 135, 134111 (2011)
https://doi.org/10.1063/1.3643325
Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus
J. Chem. Phys. 135, 134112 (2011)
https://doi.org/10.1063/1.3644964
Gauge-origin independent calculations of Jones birefringence
J. Chem. Phys. 135, 134114 (2011)
https://doi.org/10.1063/1.3645182
Doubled heterogeneous crystal nucleation in sediments of hard sphere binary-mass mixtures
J. Chem. Phys. 135, 134115 (2011)
https://doi.org/10.1063/1.3646212
Mesoscale hydrodynamic modeling of a colloid in shear-thinning viscoelastic fluids under shear flow
J. Chem. Phys. 135, 134116 (2011)
https://doi.org/10.1063/1.3646307
On basis set superposition error corrected stabilization energies for large n-body clusters
J. Chem. Phys. 135, 134118 (2011)
https://doi.org/10.1063/1.3644961
Phase diagram of the uniaxial and biaxial soft–core Gay–Berne model
J. Chem. Phys. 135, 134119 (2011)
https://doi.org/10.1063/1.3646310
Advanced Experimental Techniques
Spectroscopy of lithium atoms sublimated from isolation matrix of solid Ne
J. Chem. Phys. 135, 134201 (2011)
https://doi.org/10.1063/1.3644896
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
J. Chem. Phys. 135, 134301 (2011)
https://doi.org/10.1063/1.3643336
OH···X (X = O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene
J. Chem. Phys. 135, 134306 (2011)
https://doi.org/10.1063/1.3645107
Resonant two-photon ionization spectroscopy of jet-cooled PdSi
J. Chem. Phys. 135, 134308 (2011)
https://doi.org/10.1063/1.3642602
Triple ionization of CO2 by valence and inner shell photoionization
J. H. D. Eland; L. Andric; P. Linusson; L. Hedin; S. Plogmaker; J. Palaudoux; F. Penent; P. Lablanquie; R. Feifel
J. Chem. Phys. 135, 134309 (2011)
https://doi.org/10.1063/1.3643121
Computational study of the interaction of indole-like molecules with water and hydrogen sulfide
J. Chem. Phys. 135, 134310 (2011)
https://doi.org/10.1063/1.3643840
Structural evolution and stabilities of neutral and anionic clusters of lead sulfide: Joint anion photoelectron and computational studies
Pratik Koirala; Boggavarapu Kiran; Anil K. Kandalam; Charles. A. Fancher; Helen L. de Clercq; Xiang Li; Kit. H. Bowen
J. Chem. Phys. 135, 134311 (2011)
https://doi.org/10.1063/1.3635406
A theoretical study of Ne3 using hyperspherical coordinates and a slow variable discretization approach
J. Chem. Phys. 135, 134312 (2011)
https://doi.org/10.1063/1.3645183
On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2
J. Chem. Phys. 135, 134313 (2011)
https://doi.org/10.1063/1.3644337
K-shell Auger lifetime variation in doubly ionized Ne and first row hydrides
J. Chem. Phys. 135, 134314 (2011)
https://doi.org/10.1063/1.3646204
Dissociative electron attachment to CH2Cl2, CHCH3Cl2, and C(CH3)2Cl2
J. Chem. Phys. 135, 134316 (2011)
https://doi.org/10.1063/1.3646500
Electronic states of tetrahydrofuran molecules studied by electron collisions
J. Chem. Phys. 135, 134317 (2011)
https://doi.org/10.1063/1.3646511
Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies
J. Chem. Phys. 135, 134318 (2011)
https://doi.org/10.1063/1.3643839
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Hydration patterns and salting effects in sodium chloride solution
J. Chem. Phys. 135, 134502 (2011)
https://doi.org/10.1063/1.3641825
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water
J. Chem. Phys. 135, 134503 (2011)
https://doi.org/10.1063/1.3643333
Tricritical behavior of the RI–RV rotator phase transition in a mixture of alkanes with nanoparticles
J. Chem. Phys. 135, 134505 (2011)
https://doi.org/10.1063/1.3646213
Simulating infrared spectra and hydrogen bonding in cellulose Iβ at elevated temperatures
J. Chem. Phys. 135, 134506 (2011)
https://doi.org/10.1063/1.3646306
Proton-driven spin diffusion in rotating solids via reversible and irreversible quantum dynamics
J. Chem. Phys. 135, 134509 (2011)
https://doi.org/10.1063/1.3635374
Temperature dependence of the Landau-Placzek ratio in glass forming liquids
J. Chem. Phys. 135, 134510 (2011)
https://doi.org/10.1063/1.3645196
Surfaces, Interfaces, and Materials
String formation and demixing in monolayers of dipolar colloidal mixtures
J. Chem. Phys. 135, 134701 (2011)
https://doi.org/10.1063/1.3643324
Modelling of HNO3-mediated laser-induced condensation: A parametric study
J. Chem. Phys. 135, 134703 (2011)
https://doi.org/10.1063/1.3644591
Ion-specific colloidal aggregation: Population balance equations and potential of mean force
J. Chem. Phys. 135, 134704 (2011)
https://doi.org/10.1063/1.3644769
Coalescence of 3-phenyl-propynenitrile on Cu(111) into interlocking pinwheel chains
Miaomiao Luo; Wenhao Lu; Daeho Kim; Eric Chu; Jon Wyrick; Connor Holzke; Daniel Salib; Kamelia D. Cohen; Zhihai Cheng; Dezheng Sun; Yeming Zhu; T. L. Einstein; Ludwig Bartels
J. Chem. Phys. 135, 134705 (2011)
https://doi.org/10.1063/1.3643715
Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations
J. Chem. Phys. 135, 134706 (2011)
https://doi.org/10.1063/1.3644934
Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear
J. Chem. Phys. 135, 134708 (2011)
https://doi.org/10.1063/1.3644938
Polymers and Complex Systems
Re-entrant behavior in dynamics of binary mixtures of soft hybrid nanocolloids and homopolymers
J. Chem. Phys. 135, 134901 (2011)
https://doi.org/10.1063/1.3644930
Polaron effects and electric field dependence of the charge carrier mobility in conjugated polymers
J. Chem. Phys. 135, 134902 (2011)
https://doi.org/10.1063/1.3644931
Biological Molecules, Biopolymers, and Biological Systems
Dynamic properties of water around a protein–DNA complex from molecular dynamics simulations
J. Chem. Phys. 135, 135101 (2011)
https://doi.org/10.1063/1.3634004
Thermodynamic study of benzocaine insertion into different lipid bilayers
J. Chem. Phys. 135, 135103 (2011)
https://doi.org/10.1063/1.3643496
LETTERS TO THE EDITOR
Errata
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.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.