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Issues
28 October 2015
ISSN 0021-9606
EISSN 1089-7690
ARTICLES
Theoretical Methods and Algorithms
Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia
J. Chem. Phys. 143, 164101 (2015)
https://doi.org/10.1063/1.4933431
Range of applicability of modified Fick-Jacobs equation in two dimensions
J. Chem. Phys. 143, 164102 (2015)
https://doi.org/10.1063/1.4934223
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
J. Chem. Phys. 143, 164103 (2015)
https://doi.org/10.1063/1.4934232
Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates
J. Chem. Phys. 143, 164104 (2015)
https://doi.org/10.1063/1.4934234
Orthogonality of embedded wave functions for different states in frozen-density embedding theory
J. Chem. Phys. 143, 164106 (2015)
https://doi.org/10.1063/1.4933372
Non-linear non-local molecular electrodynamics with nano-optical fields
J. Chem. Phys. 143, 164107 (2015)
https://doi.org/10.1063/1.4934231
Imaginary time density-density correlations for two-dimensional electron gases at high density
J. Chem. Phys. 143, 164108 (2015)
https://doi.org/10.1063/1.4934666
Determining the pivotal plane of fluid lipid membranes in simulations
J. Chem. Phys. 143, 164109 (2015)
https://doi.org/10.1063/1.4933074
Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories
J. Chem. Phys. 143, 164110 (2015)
https://doi.org/10.1063/1.4934510
Vibrational solvatochromism. III. Rigorous treatment of the dispersion interaction contribution
J. Chem. Phys. 143, 164111 (2015)
https://doi.org/10.1063/1.4934667
H4: A challenging system for natural orbital functional approximations
J. Chem. Phys. 143, 164112 (2015)
https://doi.org/10.1063/1.4934799
Advanced Experimental Techniques
Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy
J. Chem. Phys. 143, 164203 (2015)
https://doi.org/10.1063/1.4934717
Atoms, Molecules, and Clusters
Electronic structure of NSO− and SNO− anions: Stability, electron affinity, and spectroscopic properties
J. Chem. Phys. 143, 164301 (2015)
https://doi.org/10.1063/1.4933115
Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by 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; Teng Zhang; Malgorzata Biczysko; Alberto Baiardi; Kirk Peterson
J. Chem. Phys. 143, 164303 (2015)
https://doi.org/10.1063/1.4933419
Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H2O and OH(D2O)n (n = 1-3)
Federico J. Hernandez; Joseph T. Brice; Christopher M. Leavitt; Tao Liang; Paul L. Raston; Gustavo A. Pino; Gary E. Douberly
J. Chem. Phys. 143, 164304 (2015)
https://doi.org/10.1063/1.4933432
Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study
J. Chem. Phys. 143, 164305 (2015)
https://doi.org/10.1063/1.4934368
Experimental quantification of decoherence via the Loschmidt echo in a many spin system with scaled dipolar Hamiltonians
Lisandro Buljubasich; Claudia M. Sánchez; Axel D. Dente; Patricia R. Levstein; Ana K. Chattah; Horacio M. Pastawski
J. Chem. Phys. 143, 164308 (2015)
https://doi.org/10.1063/1.4934221
Effects of spin-orbit coupling on laser cooling of BeI and MgI
J. Chem. Phys. 143, 164312 (2015)
https://doi.org/10.1063/1.4934719
Nanocluster ionization energies and work function of aluminum, and their temperature dependence
J. Chem. Phys. 143, 164313 (2015)
https://doi.org/10.1063/1.4934761
Interaction of a pseudo-π C—C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations
Daniel P. Zaleski; John C. Mullaney; Dror M. Bittner; David P. Tew; Nicholas R. Walker; Anthony C. Legon
J. Chem. Phys. 143, 164314 (2015)
https://doi.org/10.1063/1.4934539
Liquids, Glasses, and Crystals
Revisiting the glass transition and dynamics of supercooled benzene by calorimetric studies
J. Chem. Phys. 143, 164501 (2015)
https://doi.org/10.1063/1.4933425
Correlation between supercooled liquid relaxation and glass Poisson’s ratio
J. Chem. Phys. 143, 164504 (2015)
https://doi.org/10.1063/1.4934228
Unique effects of thermal and pressure histories on glass hardness: Structural and topological origin
J. Chem. Phys. 143, 164505 (2015)
https://doi.org/10.1063/1.4934540
A comparative study of ibuprofen and ketoprofen glass-forming liquids by molecular dynamics simulations
J. Chem. Phys. 143, 164506 (2015)
https://doi.org/10.1063/1.4933430
First-principles equation of state and electronic properties of warm dense oxygen
J. Chem. Phys. 143, 164507 (2015)
https://doi.org/10.1063/1.4934348
Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI4
J. Chem. Phys. 143, 164508 (2015)
https://doi.org/10.1063/1.4934502
Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature
J. Chem. Phys. 143, 164516 (2015)
https://doi.org/10.1063/1.4934220
Surfaces, Interfaces, and Materials
A three dimensional integral equation approach for fluids under confinement: Argon in zeolites
J. Chem. Phys. 143, 164703 (2015)
https://doi.org/10.1063/1.4934230
Trapping and desorption of complex organic molecules in water at 20 K
J. Chem. Phys. 143, 164704 (2015)
https://doi.org/10.1063/1.4934264
Thermally driven smoothening of molecular thin films: Structural transitions in n-alkane layers studied in real-time
Linus Pithan; Eduard Meister; Chenyu Jin; Christopher Weber; Anton Zykov; Katrein Sauer; Wolfgang Brütting; Hans Riegler; Andreas Opitz; Stefan Kowarik
J. Chem. Phys. 143, 164707 (2015)
https://doi.org/10.1063/1.4934501
Kinetic analysis of interaction between N atoms and O-covered Ru(0001)
J. Chem. Phys. 143, 164708 (2015)
https://doi.org/10.1063/1.4934602
Kinetics of protein adsorption on gold nanoparticle with variable protein structure and nanoparticle size
J. Chem. Phys. 143, 164709 (2015)
https://doi.org/10.1063/1.4934605
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
J. Chem. Phys. 143, 164710 (2015)
https://doi.org/10.1063/1.4934262
The influence of surface preparation on low temperature HfO2 ALD on InGaAs (001) and (110) surfaces
Tyler Kent; Kechao Tang; Varistha Chobpattana; Muhammad Adi Negara; Mary Edmonds; William Mitchell; Bhagawan Sahu; Rohit Galatage; Ravi Droopad; Paul McIntyre; Andrew C. Kummel
J. Chem. Phys. 143, 164711 (2015)
https://doi.org/10.1063/1.4934656
Polymers and Soft Matter
Biological Molecules and Networks
Chiral effects on helicity studied via the energy landscape of short (d, l)-alanine peptides
J. Chem. Phys. 143, 165103 (2015)
https://doi.org/10.1063/1.4933428
LETTERS TO THE EDITOR
Notes
Note: The effect of viscosity on the rate of diffusion-limited association of nanoparticles
J. Chem. Phys. 143, 166102 (2015)
https://doi.org/10.1063/1.4934948
Comments
Errata
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