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Issues
7 April 2015
ISSN 0021-9606
EISSN 1089-7690
In this Issue
PERSPECTIVES
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
J. Chem. Phys. 142, 130901 (2015)
https://doi.org/10.1063/1.4916307
COMMUNICATIONS
Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)
María Pilar de Lara-Castells; Néstor F. Aguirre; Hermann Stoll; Alexander O. Mitrushchenkov; David Mateo; Martí Pi
J. Chem. Phys. 142, 131101 (2015)
https://doi.org/10.1063/1.4916955
Communication: A simple full range analytical potential for , H–He 2∑+, and
J. Chem. Phys. 142, 131102 (2015)
https://doi.org/10.1063/1.4916740
ARTICLES
Theoretical Methods and Algorithms
Biased diffusion in three-dimensional comb-like structures
J. Chem. Phys. 142, 134101 (2015)
https://doi.org/10.1063/1.4916310
A parallel algorithm for step- and chain-growth polymerization in molecular dynamics
J. Chem. Phys. 142, 134102 (2015)
https://doi.org/10.1063/1.4916313
Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”
J. Chem. Phys. 142, 134103 (2015)
https://doi.org/10.1063/1.4916311
Efficient calculation of integrals in mixed ramp-Gaussian basis sets
J. Chem. Phys. 142, 134104 (2015)
https://doi.org/10.1063/1.4916314
Roles of dynamical symmetry breaking in driving oblate-prolate transitions of atomic clusters
J. Chem. Phys. 142, 134105 (2015)
https://doi.org/10.1063/1.4915928
Thermodynamics of the polaron master equation at finite bias
J. Chem. Phys. 142, 134106 (2015)
https://doi.org/10.1063/1.4916359
Problem-free time-dependent variational principle for open quantum systems
J. Chem. Phys. 142, 134107 (2015)
https://doi.org/10.1063/1.4916384
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
J. Chem. Phys. 142, 134109 (2015)
https://doi.org/10.1063/1.4915926
Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX
J. Chem. Phys. 142, 134110 (2015)
https://doi.org/10.1063/1.4916614
Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis
J. Chem. Phys. 142, 134111 (2015)
https://doi.org/10.1063/1.4916646
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics
J. Chem. Phys. 142, 134113 (2015)
https://doi.org/10.1063/1.4916822
Advanced Experimental Techniques
Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR
J. Chem. Phys. 142, 134201 (2015)
https://doi.org/10.1063/1.4916324
Atoms, Molecules, and Clusters
The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations
Michael H. Palmer; Trevor Ridley; Søren Vrønning Hoffmann; Nykola C. Jones; Marcello Coreno; Monica de Simone; Cesare Grazioli; Malgorzata Biczysko; Alberto Baiardi
J. Chem. Phys. 142, 134301 (2015)
https://doi.org/10.1063/1.4916120
Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations
Michael H. Palmer; Trevor Ridley; Søren Vrønning Hoffmann; Nykola C. Jones; Marcello Coreno; Monica de Simone; Cesare Grazioli; Malgorzata Biczysko; Alberto Baiardi; Paulo Limão-Vieira
J. Chem. Phys. 142, 134302 (2015)
https://doi.org/10.1063/1.4916121
Superfluid response of two-dimensional parahydrogen clusters in confinement
J. Chem. Phys. 142, 134303 (2015)
https://doi.org/10.1063/1.4916616
Simulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap
J. Chem. Phys. 142, 134304 (2015)
https://doi.org/10.1063/1.4916355
Evaluation of the exothermicity of the chemi-ionization reaction Sm + O → SmO+ + e−
Richard M Cox; JungSoo Kim; P. B. Armentrout; Joshua Bartlett; Robert A. VanGundy; Michael C. Heaven; Shaun G. Ard; Joshua J. Melko; Nicholas S. Shuman; Albert A. Viggiano
J. Chem. Phys. 142, 134307 (2015)
https://doi.org/10.1063/1.4916396
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q− (q = 0–2)
Jing Su; Phuong D. Dau; Hong-Tao Liu; Dao-Ling Huang; Fan Wei; W. H. E. Schwarz; Jun Li; Lai-Sheng Wang
J. Chem. Phys. 142, 134308 (2015)
https://doi.org/10.1063/1.4916399
Fourier-transform spectroscopy and potential construction of the (2)1Π state in KCs
J. Chem. Phys. 142, 134309 (2015)
https://doi.org/10.1063/1.4916906
Liquids, Glasses, and Crystals
Effects of confinement on anomalies and phase transitions of core-softened fluids
J. Chem. Phys. 142, 134502 (2015)
https://doi.org/10.1063/1.4916563
Thermal stability of vapor-deposited stable glasses of an organic semiconductor
J. Chem. Phys. 142, 134504 (2015)
https://doi.org/10.1063/1.4916649
Orientational order as the origin of the long-range hydrophobic effect
J. Chem. Phys. 142, 134505 (2015)
https://doi.org/10.1063/1.4916744
Surfaces, Interfaces, and Materials
Effect of microstructure on spontaneous polarization in amorphous solid water films
J. Chem. Phys. 142, 134702 (2015)
https://doi.org/10.1063/1.4916322
A transition between bistable ice when coupling electric field and nanoconfinement
J. Chem. Phys. 142, 134704 (2015)
https://doi.org/10.1063/1.4916521
Solid-liquid interface free energies of pure bcc metals and B2 phases
J. Chem. Phys. 142, 134705 (2015)
https://doi.org/10.1063/1.4916741
Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations
J. Chem. Phys. 142, 134706 (2015)
https://doi.org/10.1063/1.4916398
Polymers and Soft Matter
Biological Molecules and Networks
LETTERS TO THE EDITOR
Comments
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