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Issues
28 August 2011
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Communication: Uncovering molecule-TiO2 interactions with nonlinear spectroscopy
J. Chem. Phys. 135, 081101 (2011)
https://doi.org/10.1063/1.3631339
Communication: Highly accurate ozone formation potential and implications for kinetics
J. Chem. Phys. 135, 081102 (2011)
https://doi.org/10.1063/1.3632055
Communication: Efficient counterpoise corrections by a perturbative approach
J. Chem. Phys. 135, 081105 (2011)
https://doi.org/10.1063/1.3632054
ARTICLES
Theoretical Methods and Algorithms
An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional
J. Chem. Phys. 135, 084102 (2011)
https://doi.org/10.1063/1.3624567
How accurate are the nonlinear chemical Fokker-Planck and chemical Langevin equations?
J. Chem. Phys. 135, 084103 (2011)
https://doi.org/10.1063/1.3625958
Pair correlation function integrals: Computation and use
J. Chem. Phys. 135, 084113 (2011)
https://doi.org/10.1063/1.3626799
Comparison of Brownian dynamics algorithms with hydrodynamic interaction
J. Chem. Phys. 135, 084116 (2011)
https://doi.org/10.1063/1.3626868
A systematic formulation of the virial expansion for nonadditive interaction potentials
J. Chem. Phys. 135, 084117 (2011)
https://doi.org/10.1063/1.3626524
Self-consistency in frozen-density embedding theory based calculations
J. Chem. Phys. 135, 084120 (2011)
https://doi.org/10.1063/1.3624888
Near-field: A finite-difference time-dependent method for simulation of electrodynamics on small scales
J. Chem. Phys. 135, 084121 (2011)
https://doi.org/10.1063/1.3626549
Master equation for a chemical wave front with perturbation of local equilibrium
J. Chem. Phys. 135, 084123 (2011)
https://doi.org/10.1063/1.3626520
The chemical dynamics of nanosensors capable of single-molecule detection
Ardemis A. Boghossian; Jingqing Zhang; François T. Le Floch-Yin; Zachary W. Ulissi; Peter Bojo; Jae-Hee Han; Jong-Ho Kim; Jyoti R. Arkalgud; Nigel F. Reuel; Richard D. Braatz; Michael S. Strano
J. Chem. Phys. 135, 084124 (2011)
https://doi.org/10.1063/1.3606496
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Inner-shell single and double ionization potentials of aminophenol isomers
J. Chem. Phys. 135, 084302 (2011)
https://doi.org/10.1063/1.3624393
The rotational spectra, potential function, Born–Oppenheimer breakdown, and hyperfine structure of GeSe and GeTe
Barbara M. Giuliano; Luca Bizzocchi; Raquel Sanchez; Pablo Villanueva; Vanessa Cortijo; M. Eugenia Sanz; Jens-Uwe Grabow
J. Chem. Phys. 135, 084303 (2011)
https://doi.org/10.1063/1.3624728
Unimolecular dissociation of anthracene and acridine cations: The importance of isomerization barriers for the C2H2 loss and HCN loss channels
H. A. B. Johansson; H. Zettergren; A. I. S. Holm; N. Haag; S. Brøndsted Nielsen; J. A. Wyer; M.-B. S. Kirketerp; K. Støchkel; P. Hvelplund; H. T. Schmidt; H. Cederquist
J. Chem. Phys. 135, 084304 (2011)
https://doi.org/10.1063/1.3626792
The k-j-j′ vector correlation in inelastic and reactive scattering
J. Chem. Phys. 135, 084305 (2011)
https://doi.org/10.1063/1.3625637
Collisional angular momentum depolarization of OH(A) and NO(A) by Ar: A comparison of mechanisms
J. Chem. Phys. 135, 084306 (2011)
https://doi.org/10.1063/1.3625638
Ab initio virial equation of state for argon using a new nonadditive three-body potential
J. Chem. Phys. 135, 084308 (2011)
https://doi.org/10.1063/1.3627151
Weak intermolecular interactions in gas-phase nuclear magnetic resonance
J. Chem. Phys. 135, 084310 (2011)
https://doi.org/10.1063/1.3624658
Electronic and vibrational spectroscopy of intermediates in methane-to-methanol conversion by CoO+
J. Chem. Phys. 135, 084311 (2011)
https://doi.org/10.1063/1.3626412
Dissociation energy and vibrational predissociation dynamics of the ammonia dimer
J. Chem. Phys. 135, 084312 (2011)
https://doi.org/10.1063/1.3625634
Optical method for measuring thermal accommodation coefficients using a whispering-gallery microresonator
J. Chem. Phys. 135, 084313 (2011)
https://doi.org/10.1063/1.3631342
Carbonyl vibrational wave packet circulation in Mn2(CO)10 driven by ultrashort polarized laser pulses
J. Chem. Phys. 135, 084314 (2011)
https://doi.org/10.1063/1.3629776
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Quantum-classical simulation of electron localization in negatively charged methanol clusters
J. Chem. Phys. 135, 084501 (2011)
https://doi.org/10.1063/1.3624366
Nuclear magnetic resonance studies on the rotational and translational motions of ionic liquids composed of 1-ethyl-3-methylimidazolium cation and bis(trifluoromethanesulfonyl)amide and bis(fluorosulfonyl)amide anions and their binary systems including lithium salts
J. Chem. Phys. 135, 084505 (2011)
https://doi.org/10.1063/1.3625923
Structural transitions in hypersphere fluids: Predictions of Kirkwood's approximation
J. Chem. Phys. 135, 084509 (2011)
https://doi.org/10.1063/1.3622597
Statistical mechanics of hydrated electron recombination in liquid and supercritical water
J. Chem. Phys. 135, 084510 (2011)
https://doi.org/10.1063/1.3628677
Polymorphism of dense, hot oxygen
Alexander F. Goncharov; N. Subramanian; T. R. Ravindran; Maddury Somayazulu; Vitali B. Prakapenka; Russell J. Hemley
J. Chem. Phys. 135, 084512 (2011)
https://doi.org/10.1063/1.3626860
Structure, dynamics, and thermodynamics of a family of potentials with tunable softness
J. Chem. Phys. 135, 084513 (2011)
https://doi.org/10.1063/1.3627148
Electric field inside a “Rossky cavity” in uniformly polarized water
J. Chem. Phys. 135, 084514 (2011)
https://doi.org/10.1063/1.3628679
Surfaces, Interfaces, and Materials
Thermodynamic stability of a bi-layer of copper nitride on Cu(100) surface
J. Chem. Phys. 135, 084705 (2011)
https://doi.org/10.1063/1.3626409
Temperature-dependent growth shapes of Ni nanoclusters on NiAl(110)
J. Chem. Phys. 135, 084706 (2011)
https://doi.org/10.1063/1.3626581
Magnetism and bonding in graphene nanodots with H modified interior, edge, and apex
J. Chem. Phys. 135, 084707 (2011)
https://doi.org/10.1063/1.3624526
On the formation of hydrogen gas on copper in anoxic water
J. Chem. Phys. 135, 084709 (2011)
https://doi.org/10.1063/1.3624788
Polymers and Complex Systems
Renormalized one-loop theory of correlations in disordered diblock copolymers
J. Chem. Phys. 135, 084902 (2011)
https://doi.org/10.1063/1.3609758
Biological Molecules, Biopolymers, and Biological Systems
Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case
J. Chem. Phys. 135, 085101 (2011)
https://doi.org/10.1063/1.3624750
Effects of surface interactions on peptide aggregate morphology
J. Chem. Phys. 135, 085102 (2011)
https://doi.org/10.1063/1.3624929
Electrostatics and aggregation: How charge can turn a crystal into a gel
J. Chem. Phys. 135, 085103 (2011)
https://doi.org/10.1063/1.3626803
Thermal and mechanical denaturation properties of a DNA model with three sites per nucleotide
J. Chem. Phys. 135, 085105 (2011)
https://doi.org/10.1063/1.3626870
LETTERS TO THE EDITOR
Notes
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.