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Issues
28 May 2014
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: System-size scaling of Boltzmann and alternate Gibbs entropies
J. Chem. Phys. 140, 201101 (2014)
https://doi.org/10.1063/1.4879553
ARTICLES
Theoretical Methods and Algorithms
Analytic energy gradient for the projected Hartree–Fock method
J. Chem. Phys. 140, 204101 (2014)
https://doi.org/10.1063/1.4876490
Distinguishability and chiral stability in solution: Effects of decoherence and intermolecular interactions
J. Chem. Phys. 140, 204103 (2014)
https://doi.org/10.1063/1.4876076
Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion
J. Chem. Phys. 140, 204104 (2014)
https://doi.org/10.1063/1.4875735
Resonant activation in a colored multiplicative thermal noise driven closed system
J. Chem. Phys. 140, 204105 (2014)
https://doi.org/10.1063/1.4878235
Classical mapping for Hubbard operators: Application to the double-Anderson model
J. Chem. Phys. 140, 204106 (2014)
https://doi.org/10.1063/1.4878736
Generating accurate dipole moment surfaces using modified Shepard interpolation
J. Chem. Phys. 140, 204107 (2014)
https://doi.org/10.1063/1.4869689
Phase separation in solutions with specific and nonspecific interactions
J. Chem. Phys. 140, 204109 (2014)
https://doi.org/10.1063/1.4878836
Calculation of exact vibrational spectra for P2O and CH2NH using a phase space wavelet basis
J. Chem. Phys. 140, 204112 (2014)
https://doi.org/10.1063/1.4879216
When a single hole aligns several spins: Double exchange in organic systems
J. Chem. Phys. 140, 204113 (2014)
https://doi.org/10.1063/1.4878498
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Excited state dynamics in SO2. I. Bound state relaxation studied by time-resolved photoelectron-photoion coincidence spectroscopy
Iain Wilkinson; Andrey E. Boguslavskiy; Jochen Mikosch; Julien B. Bertrand; Hans Jakob Wörner; David M. Villeneuve; Michael Spanner; Serguei Patchkovskii; Albert Stolow
J. Chem. Phys. 140, 204301 (2014)
https://doi.org/10.1063/1.4875035
Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization
J. Chem. Phys. 140, 204303 (2014)
https://doi.org/10.1063/1.4875037
Dynamical photoionization observables of the CS molecule: The role of electron correlation
J. Chem. Phys. 140, 204304 (2014)
https://doi.org/10.1063/1.4876495
Interchannel coupling effects in the valence photoionization of SF6
J. Chem. Phys. 140, 204305 (2014)
https://doi.org/10.1063/1.4876576
Rovibrational levels and wavefunctions of Cl−H2O
J. Chem. Phys. 140, 204306 (2014)
https://doi.org/10.1063/1.4875798
Multiple ionization and hydrogen loss from neutral and positively-charged coronene
J. Chem. Phys. 140, 204307 (2014)
https://doi.org/10.1063/1.4875805
Time-, frequency-, and wavevector-resolved x-ray diffraction from single molecules
J. Chem. Phys. 140, 204311 (2014)
https://doi.org/10.1063/1.4878377
Dynamics of the time-resolved stimulated Raman scattering spectrum in presence of transient vibronic inversion of population on the example of optically excited trans-β-apo-8′-carotenal
T. M. Kardaś; B. Ratajska-Gadomska; A. Lapini; E. Ragnoni; R. Righini; M. Di Donato; P. Foggi; W. Gadomski
J. Chem. Phys. 140, 204312 (2014)
https://doi.org/10.1063/1.4879060
The vibrational spectrum of FeO2+ isomers—Theoretical benchmark and experiment
J. Chem. Phys. 140, 204315 (2014)
https://doi.org/10.1063/1.4878667
Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study
J. Chem. Phys. 140, 204316 (2014)
https://doi.org/10.1063/1.4876015
Hydration dynamics in water clusters via quantum molecular dynamics simulations
J. Chem. Phys. 140, 204317 (2014)
https://doi.org/10.1063/1.4879517
Breakdown of ionic character of molecular alkali bromides in inner-valence photoionization
J. Chem. Phys. 140, 204321 (2014)
https://doi.org/10.1063/1.4880120
Liquids, Glasses, and Crystals
Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
J. Chem. Phys. 140, 204501 (2014)
https://doi.org/10.1063/1.4875922
Molecular modeling of vapor-deposited polymer glasses
J. Chem. Phys. 140, 204504 (2014)
https://doi.org/10.1063/1.4876078
Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy
J. Chem. Phys. 140, 204508 (2014)
https://doi.org/10.1063/1.4878490
String model for the dynamics of glass-forming liquids
J. Chem. Phys. 140, 204509 (2014)
https://doi.org/10.1063/1.4878502
Surfaces, Interfaces, and Materials
Intrinsic ferromagnetism in hexagonal boron nitride nanosheets
M. S. Si; Daqiang Gao; Dezheng Yang; Yong Peng; Z. Y. Zhang; Desheng Xue; Yushen Liu; Xiaohui Deng; G. P. Zhang
J. Chem. Phys. 140, 204701 (2014)
https://doi.org/10.1063/1.4879055
Binding energy and mechanical stability of single- and multi-walled carbon nanotube serpentines
J. Chem. Phys. 140, 204704 (2014)
https://doi.org/10.1063/1.4878115
Interaction of epitaxial silicene with overlayers formed by exposure to Al atoms and O2 molecules
J. Chem. Phys. 140, 204705 (2014)
https://doi.org/10.1063/1.4878375
Spin-dependent thermoelectronic transport of a single molecule magnet Mn(dmit)2
J. Chem. Phys. 140, 204707 (2014)
https://doi.org/10.1063/1.4879056
Three-dimensional polymeric structures of single-wall carbon nanotubes
J. Chem. Phys. 140, 204709 (2014)
https://doi.org/10.1063/1.4879661
Alkyl chain length-dependent surface reaction of dodecahydro-N-alkylcarbazoles on Pt model catalysts
Christoph Gleichweit; Max Amende; Udo Bauer; Stefan Schernich; Oliver Höfert; Michael P. A. Lorenz; Wei Zhao; Michael Müller; Marcus Koch; Philipp Bachmann; Peter Wasserscheid; Jörg Libuda; Hans-Peter Steinrück; Christian Papp
J. Chem. Phys. 140, 204711 (2014)
https://doi.org/10.1063/1.4875921
Physisorption of molecular hydrogen on carbon nanotube with vacant defects
J. Chem. Phys. 140, 204712 (2014)
https://doi.org/10.1063/1.4879656
Effect of particle adsorption rates on the disproportionation process in pickering stabilised bubbles
J. Chem. Phys. 140, 204713 (2014)
https://doi.org/10.1063/1.4878501
Polymers and Soft Matter
Binding of solvated peptide (EPLQLKM) with a graphene sheet via simulated coarse-grained approach
Somayyeh Sheikholeslami; R. B. Pandey; Nadiya Dragneva; Wely Floriano; Oleg Rubel; Stephen A. Barr; Zhifeng Kuang; Rajiv Berry; Rajesh Naik; Barry Farmer
J. Chem. Phys. 140, 204901 (2014)
https://doi.org/10.1063/1.4876716
Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates
J. Chem. Phys. 140, 204902 (2014)
https://doi.org/10.1063/1.4875515
Collapse transitions in thermosensitive multi-block copolymers: A Monte Carlo study
J. Chem. Phys. 140, 204904 (2014)
https://doi.org/10.1063/1.4875694
Phase behaviour of liquid-crystal monolayers of rod-like and plate-like particles
J. Chem. Phys. 140, 204906 (2014)
https://doi.org/10.1063/1.4876719
Low temperature spectral dynamics of single molecules in ultrathin polymer films
J. Chem. Phys. 140, 204907 (2014)
https://doi.org/10.1063/1.4879062
Localization and stretching of polymer chains at the junction of two surfaces
J. Chem. Phys. 140, 204909 (2014)
https://doi.org/10.1063/1.4878499
Percolation in polydisperse systems of aligned rods: A lattice-based analysis
J. Chem. Phys. 140, 204911 (2014)
https://doi.org/10.1063/1.4879217
Biological Molecules and Networks
Competition between photodetachment and autodetachment of the |$\bm {2^1\pi \pi ^*}$| state of the green fluorescent protein chromophore anion
Ciarán R. S. Mooney; Michael A. Parkes; Lijuan Zhang; Helen C. Hailes; Alexandra Simperler; Michael J. Bearpark; Helen H. Fielding
J. Chem. Phys. 140, 205103 (2014)
https://doi.org/10.1063/1.4874643
Oscillations in probability distributions for stochastic gene expression
J. Chem. Phys. 140, 205104 (2014)
https://doi.org/10.1063/1.4875800
LETTERS TO THE EDITOR
Errata
Publisher's Note: “Efficiency at maximum power of a chemical engine” [J. Chem. Phys. 139, 134111 (2013)]
J. Chem. Phys. 140, 209901 (2014)
https://doi.org/10.1063/1.4875701
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.