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Issues
28 March 2014
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: The influence of CO2 poisoning on overvoltages and discharge capacity in non-aqueous Li-Air batteries
Yedilfana S. Mekonnen; Kristian B. Knudsen; Jon S. G. Mýrdal; Reza Younesi; Jonathan Højberg; Johan Hjelm; Poul Norby; Tejs Vegge
J. Chem. Phys. 140, 121101 (2014)
https://doi.org/10.1063/1.4869212
Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations
Ryota Sakanoi; Tomomi Shimazaki; Jingxiang Xu; Yuji Higuchi; Nobuki Ozawa; Kazuhisa Sato; Toshiyuki Hashida; Momoji Kubo
J. Chem. Phys. 140, 121102 (2014)
https://doi.org/10.1063/1.4869515
Communication: Self-interaction correction with unitary invariance in density functional theory
J. Chem. Phys. 140, 121103 (2014)
https://doi.org/10.1063/1.4869581
Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
Matthew R. Kennedy; Ashley Ringer McDonald; A. Eugene DePrince, III; Michael S. Marshall; Rafal Podeszwa; C. David Sherrill
J. Chem. Phys. 140, 121104 (2014)
https://doi.org/10.1063/1.4869686
Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials
J. Chem. Phys. 140, 121105 (2014)
https://doi.org/10.1063/1.4869718
ARTICLES
Theoretical Methods and Algorithms
Approximate treatment of semicore states in GW calculations with application to Au clusters
J. Chem. Phys. 140, 124101 (2014)
https://doi.org/10.1063/1.4868439
Coupled cluster channels in the homogeneous electron gas
J. Chem. Phys. 140, 124102 (2014)
https://doi.org/10.1063/1.4867783
Two algorithms to compute projected correlation functions in molecular dynamics simulations
J. Chem. Phys. 140, 124103 (2014)
https://doi.org/10.1063/1.4868653
A magnetic gradient induced force in NMR restricted diffusion experiments
J. Chem. Phys. 140, 124104 (2014)
https://doi.org/10.1063/1.4868865
Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations
J. Chem. Phys. 140, 124108 (2014)
https://doi.org/10.1063/1.4868649
Advanced Experimental Techniques
Ignition experiments and models of a plastic bonded explosive (PBX 9502)
J. Chem. Phys. 140, 124203 (2014)
https://doi.org/10.1063/1.4869351
Atoms, Molecules, and Clusters
Fragmentation mechanisms for methane induced by 55 eV, 75 eV, and 100 eV electron impact
J. Chem. Phys. 140, 124303 (2014)
https://doi.org/10.1063/1.4868651
A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives
J. Chem. Phys. 140, 124304 (2014)
https://doi.org/10.1063/1.4868717
Molecular dynamics simulation of nucleation in the binary mixture n-nonane/methane
J. Chem. Phys. 140, 124305 (2014)
https://doi.org/10.1063/1.4868963
Collision dynamics of proton with formaldehyde: Fragmentation and ionization
J. Chem. Phys. 140, 124306 (2014)
https://doi.org/10.1063/1.4868985
The viability of aluminum Zintl anion moieties within magnesium-aluminum clusters
Haopeng Wang; Yeon Jae Ko; Xinxing Zhang; Gerd Gantefoer; Hansgeorg Schnoeckel; Bryan W. Eichhorn; Puru Jena; Boggavarapu Kiran; Anil K. Kandalam; Kit H. Bowen, Jr.
J. Chem. Phys. 140, 124309 (2014)
https://doi.org/10.1063/1.4869104
Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations
Susanna L. Stephens; Daniel P. Zaleski; Wataru Mizukami; David P. Tew; Nicholas R. Walker; Anthony C. Legon
J. Chem. Phys. 140, 124310 (2014)
https://doi.org/10.1063/1.4868035
Predissociation of high-lying Rydberg states of molecular iodine via ion-pair states
J. Chem. Phys. 140, 124311 (2014)
https://doi.org/10.1063/1.4869205
Two-dimensional Fourier transform electronic spectroscopy at a conical intersection
J. Chem. Phys. 140, 124312 (2014)
https://doi.org/10.1063/1.4867996
Electronic and vibrational spectra of protonated benzaldehyde-water clusters, [BZ-(H2O)n≤5]H+: Evidence for ground-state proton transfer to solvent for n ≥ 3
Otto Dopfer; Alexander Patzer; Shamik Chakraborty; Ivan Alata; Reza Omidyan; Michel Broquier; Claude Dedonder; Christophe Jouvet
J. Chem. Phys. 140, 124314 (2014)
https://doi.org/10.1063/1.4869341
The exothermic HCl + OH·(H2O) reaction: Removal of the HCl + OH barrier by a single water molecule
J. Chem. Phys. 140, 124316 (2014)
https://doi.org/10.1063/1.4869518
The spontaneous synchronized dance of pairs of water molecules
J. Chem. Phys. 140, 124318 (2014)
https://doi.org/10.1063/1.4869595
Liquids, Glasses, and Crystals
Liquid 1-propanol studied by neutron scattering, near-infrared, and dielectric spectroscopy
P. Sillrén; A. Matic; M. Karlsson; M. Koza; M. Maccarini; P. Fouquet; M. Götz; Th. Bauer; R. Gulich; P. Lunkenheimer; A. Loidl; J. Mattsson; C. Gainaru; E. Vynokur; S. Schildmann; S. Bauer; R. Böhmer
J. Chem. Phys. 140, 124501 (2014)
https://doi.org/10.1063/1.4868556
Growing point-to-set length scales in Lennard-Jones glass-forming liquids
J. Chem. Phys. 140, 124502 (2014)
https://doi.org/10.1063/1.4868987
Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F
J. Chem. Phys. 140, 124504 (2014)
https://doi.org/10.1063/1.4869110
Improved association in a classical density functional theory for water
J. Chem. Phys. 140, 124507 (2014)
https://doi.org/10.1063/1.4869597
Cluster formation in fluids with competing short-range and long-range interactions
J. Chem. Phys. 140, 124508 (2014)
https://doi.org/10.1063/1.4869109
Lithium ion diffusion in Li β-alumina single crystals measured by pulsed field gradient NMR spectroscopy
J. Chem. Phys. 140, 124509 (2014)
https://doi.org/10.1063/1.4869347
Estimating the density-scaling exponent of a monatomic liquid from its pair potential
J. Chem. Phys. 140, 124510 (2014)
https://doi.org/10.1063/1.4869114
Surfaces, Interfaces, and Materials
Isothermal dehydration of thin films of water and sugar solutions
J. Chem. Phys. 140, 124701 (2014)
https://doi.org/10.1063/1.4868558
Quantum modelling of hydrogen chemisorption on graphene and graphite
J. Chem. Phys. 140, 124702 (2014)
https://doi.org/10.1063/1.4867995
Metallization and superconductivity of BeH2 under high pressure
J. Chem. Phys. 140, 124707 (2014)
https://doi.org/10.1063/1.4869145
First-principles predicted low-energy structures of NaSc(BH4)4
J. Chem. Phys. 140, 124708 (2014)
https://doi.org/10.1063/1.4869194
Landau-Zener transitions mediated by an environment: Population transfer and energy dissipation
J. Chem. Phys. 140, 124709 (2014)
https://doi.org/10.1063/1.4869519
Electronic and thermoelectric properties of few-layer transition metal dichalcogenides
J. Chem. Phys. 140, 124710 (2014)
https://doi.org/10.1063/1.4869142
Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections
J. Chem. Phys. 140, 124711 (2014)
https://doi.org/10.1063/1.4868139
Polymers and Soft Matter
The Landau free energy of hard ellipses obtained from microscopic simulations
J. Chem. Phys. 140, 124901 (2014)
https://doi.org/10.1063/1.4868988
Self-replenishing ability of cross-linked low surface energy polymer films investigated by a complementary experimental-simulation approach
A. C. C. Esteves; K. Lyakhova; J. M. van Riel; L. G. J. van der Ven; R. A. T. M. van Benthem; G. de With
J. Chem. Phys. 140, 124902 (2014)
https://doi.org/10.1063/1.4868989
Coupling between bulk- and surface chemistry in suspensions of charged colloids
J. Chem. Phys. 140, 124904 (2014)
https://doi.org/10.1063/1.4869338
Simulation of polyethylene glycol and calcium-mediated membrane fusion
J. Chem. Phys. 140, 124905 (2014)
https://doi.org/10.1063/1.4869176
Biological Molecules and Networks
Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins
J. Chem. Phys. 140, 125103 (2014)
https://doi.org/10.1063/1.4869594
LETTERS TO THE EDITOR
Errata
Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)]
J. Chem. Phys. 140, 129901 (2014)
https://doi.org/10.1063/1.4869516
Publisher's Note: “In-layer stacking competition during ice growth” [J. Chem. Phys. 140, 014701 (2014)]
J. Chem. Phys. 140, 129905 (2014)
https://doi.org/10.1063/1.4868405
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.