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Issues
28 January 2011
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Communication: An exact short-time solver for the time-dependent Schrödinger equation
J. Chem. Phys. 134, 041101 (2011)
https://doi.org/10.1063/1.3549570
Communication: Highest occupied molecular orbital–lowest unoccupied molecular orbital gaps of doped silicon clusters from core level spectroscopy
J. T. Lau; M. Vogel; A. Langenberg; K. Hirsch; J. Rittmann; V. Zamudio-Bayer; T. Möller; B. von Issendorff
J. Chem. Phys. 134, 041102 (2011)
https://doi.org/10.1063/1.3547699
Communication: Thermodynamic scaling of the Debye process in primary alcohols
J. Chem. Phys. 134, 041103 (2011)
https://doi.org/10.1063/1.3540636
ARTICLES
Theoretical Methods and Algorithms
Order parameters for macromolecules: Application to multiscale simulation
J. Chem. Phys. 134, 044104 (2011)
https://doi.org/10.1063/1.3524532
Ionic solvation studied by image-charge reaction field method
J. Chem. Phys. 134, 044105 (2011)
https://doi.org/10.1063/1.3530094
Efficient moves for global geometry optimization methods and their application to binary systems
J. Chem. Phys. 134, 044106 (2011)
https://doi.org/10.1063/1.3530590
Automated estimation of rare event probabilities in biochemical systems
J. Chem. Phys. 134, 044110 (2011)
https://doi.org/10.1063/1.3522769
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011)
https://doi.org/10.1063/1.3526263
Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory
J. Chem. Phys. 134, 044114 (2011)
https://doi.org/10.1063/1.3548063
Designing the plasmonic response of shell nanoparticles: Spectral representation
J. Chem. Phys. 134, 044116 (2011)
https://doi.org/10.1063/1.3541257
A generalized-gradient approximation exchange hole model for dispersion coefficients
J. Chem. Phys. 134, 044117 (2011)
https://doi.org/10.1063/1.3545985
Critical comparison of electrode models in density functional theory based quantum transport calculations
J. Chem. Phys. 134, 044118 (2011)
https://doi.org/10.1063/1.3526044
An algorithm for calculating atomic D states with explicitly correlated Gaussian functions
J. Chem. Phys. 134, 044120 (2011)
https://doi.org/10.1063/1.3523348
Super-fermion representation of quantum kinetic equations for the electron transport problem
J. Chem. Phys. 134, 044121 (2011)
https://doi.org/10.1063/1.3548065
Self-consistent, constrained linear-combination-of-atomic-potentials approach to quantum mechanics
J. Chem. Phys. 134, 044122 (2011)
https://doi.org/10.1063/1.3524340
Tensor factorizations of local second-order Møller–Plesset theory
J. Chem. Phys. 134, 044123 (2011)
https://doi.org/10.1063/1.3528935
Electrokinetic motion of a charged colloidal sphere in a spherical cavity with magnetic fields
J. Chem. Phys. 134, 044125 (2011)
https://doi.org/10.1063/1.3537975
Colored non-Gaussian noise driven open systems: Generalization of Kramers’ theory with a unified approach
J. Chem. Phys. 134, 044126 (2011)
https://doi.org/10.1063/1.3521394
A multidimensional pseudospectral method for optimal control of quantum ensembles
J. Chem. Phys. 134, 044128 (2011)
https://doi.org/10.1063/1.3541253
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3
J. Chem. Phys. 134, 044131 (2011)
https://doi.org/10.1063/1.3533275
Nonequilibrium molecular transport photoinduced by potential energy fluctuations
J. Chem. Phys. 134, 044136 (2011)
https://doi.org/10.1063/1.3544219
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Dissociation and multiple ionization energies for five polycyclic aromatic hydrocarbon molecules
J. Chem. Phys. 134, 044301 (2011)
https://doi.org/10.1063/1.3541252
Shedding light on a dark state: The energetically lowest quintet state of C|$_2$|
J. Chem. Phys. 134, 044302 (2011)
https://doi.org/10.1063/1.3526747
Ab initio configuration interaction study of the B- and C-band photodissociation of methyl iodide
J. Chem. Phys. 134, 044303 (2011)
https://doi.org/10.1063/1.3532926
Analysis of the HOOO torsional potential
J. Chem. Phys. 134, 044304 (2011)
https://doi.org/10.1063/1.3518415
Pulsed-field ionization zero electron kinetic energy spectrum of the ground electronic state of BeOBe+
J. Chem. Phys. 134, 044306 (2011)
https://doi.org/10.1063/1.3541255
Nonadiabatic molecular dynamics of photoexcited |${\rm Li}_2^+{\rm Ne}_n$| clusters
J. Chem. Phys. 134, 044308 (2011)
https://doi.org/10.1063/1.3532769
Theoretical study of isomerization and decomposition of propenal
J. Chem. Phys. 134, 044309 (2011)
https://doi.org/10.1063/1.3521274
Dissipative many-electron dynamics of ionizing systems
J. Chem. Phys. 134, 044311 (2011)
https://doi.org/10.1063/1.3532410
Fourier transform infrared isotopic study of linear MnC3: Identification of the ν1(σ) fundamental
J. Chem. Phys. 134, 044312 (2011)
https://doi.org/10.1063/1.3547698
Photoelectron imaging of several 5d and 6p Rydberg states Xe2 and improving the Xe2+ I(1/2g) potential
J. Chem. Phys. 134, 044315 (2011)
https://doi.org/10.1063/1.3533361
Laser-induced UV photodissociation of 2-bromo-2-nitropropane: Dynamics of OH and Br formation
J. Chem. Phys. 134, 044316 (2011)
https://doi.org/10.1063/1.3532085
Quantum state-resolved energy redistribution in gas ensembles containing highly excited N2
J. Chem. Phys. 134, 044317 (2011)
https://doi.org/10.1063/1.3532086
Are asymmetric stretch Raman spectra by centrosymmetric molecules depolarized?: The 2ν3 overtone of CO2
J. Chem. Phys. 134, 044318 (2011)
https://doi.org/10.1063/1.3535599
Spectroscopic detection of the most stable carbonic acid, cis-cis H2CO3
J. Chem. Phys. 134, 044319 (2011)
https://doi.org/10.1063/1.3532084
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Proton transport in biological systems can be probed by two-dimensional infrared spectroscopy
J. Chem. Phys. 134, 044502 (2011)
https://doi.org/10.1063/1.3522770
Large heat capacity anomaly near the consolute point of the binary mixture nitromethane and 3-pentanol
J. Chem. Phys. 134, 044505 (2011)
https://doi.org/10.1063/1.3535567
Excited electron-bubble states in superfluid 4He: A time-dependent density functional approach
J. Chem. Phys. 134, 044507 (2011)
https://doi.org/10.1063/1.3544216
Temperature and pressure dependence of secondary process in an epoxy system
J. Chem. Phys. 134, 044510 (2011)
https://doi.org/10.1063/1.3518972
Is there a relation between excess volume and miscibility in binary liquid mixtures?
J. Chem. Phys. 134, 044515 (2011)
https://doi.org/10.1063/1.3528217
Highly repulsive interaction in novel inclusion D2–N2 compound at high pressure: Raman and x-ray evidence
J. Chem. Phys. 134, 044519 (2011)
https://doi.org/10.1063/1.3533957
π-conjugation and charge polarization in fluorene-dibenzothiophene-S,S-dioxide co-oligomers by Raman spectroscopy and quantum chemistry
José L. Zafra; Juan Casado; Iryna I. Perepichka; Igor F. Perepichka; Martin R. Bryce; Francisco J. Ramírez; Juan T. López Navarrete
J. Chem. Phys. 134, 044520 (2011)
https://doi.org/10.1063/1.3526487
Debye process and dielectric state of an alcohol in a nonpolar solvent
J. Chem. Phys. 134, 044525 (2011)
https://doi.org/10.1063/1.3543713
Lithium hydroxide dihydrate: A new type of icy material at elevated pressure
J. Chem. Phys. 134, 044526 (2011)
https://doi.org/10.1063/1.3543797
Effects of electrostatic potential and shape on diffusion-controlled reaction at an elliptic site
J. Chem. Phys. 134, 044529 (2011)
https://doi.org/10.1063/1.3529941
Inertial and bias effects in the rotational Brownian motion of rodlike molecules in a uniaxial potential
J. Chem. Phys. 134, 044530 (2011)
https://doi.org/10.1063/1.3524534
Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study
J. Chem. Phys. 134, 044534 (2011)
https://doi.org/10.1063/1.3526748
Mutual diffusion coefficients of heptane isomers in nitrogen: A molecular dynamics study
J. Chem. Phys. 134, 044537 (2011)
https://doi.org/10.1063/1.3512918
Surfaces, Interfaces, and Materials
C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
J. Chem. Phys. 134, 044701 (2011)
https://doi.org/10.1063/1.3521271
Reversible uptake of water on NaCl nanoparticles at relative humidity below deliquescence point observed by noncontact environmental atomic force microscopy
Derek A. Bruzewicz; Antonio Checco; Benjamin M. Ocko; Ernie R. Lewis; Robert L. McGraw; Stephen E. Schwartz
J. Chem. Phys. 134, 044702 (2011)
https://doi.org/10.1063/1.3524195
Sampling the structure of calcium carbonate nanoparticles with metadynamics
J. Chem. Phys. 134, 044703 (2011)
https://doi.org/10.1063/1.3530288
Complex phase behavior of a fluid in slits with semipermeable walls modified with tethered chains
J. Chem. Phys. 134, 044705 (2011)
https://doi.org/10.1063/1.3530791
Molecular orientations and interfacial structure of C60 on Pt(111)
J. Chem. Phys. 134, 044707 (2011)
https://doi.org/10.1063/1.3530289
Tuning the transport properties of a (C60)2 bridge with electron and hole dopings
J. Chem. Phys. 134, 044708 (2011)
https://doi.org/10.1063/1.3548883
Surface tension of water–alcohol mixtures from Monte Carlo simulations
J. Chem. Phys. 134, 044709 (2011)
https://doi.org/10.1063/1.3544926
Dangling bond-induced graphitization process on the (111) surface of diamond nanoparticles
J. Chem. Phys. 134, 044711 (2011)
https://doi.org/10.1063/1.3528726
Phase measurement in nondegenerate three-wave mixing spectroscopy
J. Chem. Phys. 134, 044712 (2011)
https://doi.org/10.1063/1.3548840
Polymers and Complex Systems
Long-time growth kinetics of first order phase transitions in the presence of a boundary layer
J. Chem. Phys. 134, 044901 (2011)
https://doi.org/10.1063/1.3528002
Magnetic field effects on tactoids of plate-like colloids
J. Chem. Phys. 134, 044904 (2011)
https://doi.org/10.1063/1.3520389
Structure and dynamics of water in mixed solutions including laponite and PEO
J. Chem. Phys. 134, 044905 (2011)
https://doi.org/10.1063/1.3533233
Scattering process between polaron and exciton in conjugated polymers
J. Chem. Phys. 134, 044906 (2011)
https://doi.org/10.1063/1.3548667
Precise dipolar coupling constant distribution analysis in proton multiple-quantum NMR of elastomers
J. Chem. Phys. 134, 044907 (2011)
https://doi.org/10.1063/1.3534856
Control of structure formation in phase-separating systems
J. Chem. Phys. 134, 044910 (2011)
https://doi.org/10.1063/1.3530784
Biological Molecules, Biopolymers, and Biological Systems
Raman study of low-frequency modes in three glycine polymorphs
J. Chem. Phys. 134, 045102 (2011)
https://doi.org/10.1063/1.3524342
Synthetic cation-selective nanotube: Permeant cations chaperoned by anions
J. Chem. Phys. 134, 045103 (2011)
https://doi.org/10.1063/1.3524310
A Hamiltonian replica exchange method for building protein–protein interfaces applied to a leucine zipper
J. Chem. Phys. 134, 045104 (2011)
https://doi.org/10.1063/1.3548074
Hierarchy of folding and unfolding events of protein G, CI2, and ACBP from explicit-solvent simulations
J. Chem. Phys. 134, 045105 (2011)
https://doi.org/10.1063/1.3523345
LETTERS TO THE EDITOR
Errata
Publisher's Note: “Synchrotron vacuum ultraviolet radiation studies of the D 1Πu state of H2” [J. Chem. Phys. 133, 144317 (2010)]
G. D. Dickenson; T. I. Ivanov; M. Roudjane; N. de Oliveira; D. Joyeux; L. Nahon; W.-Ü. L. Tchang-Brillet; M. Glass-Maujean; I. Haar; A. Ehresmann; W. Ubachs
J. Chem. Phys. 134, 049901 (2011)
https://doi.org/10.1063/1.3532955
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.