Skip Nav Destination
Issues
COMMUNICATIONS
Communication: State-to-state photoionization and photoelectron study of vanadium methylidyne radical (VCH)
J. Chem. Phys. 140, 181101 (2014)
https://doi.org/10.1063/1.4876017
ARTICLES
Theoretical Methods and Algorithms
Pathway structure determination in complex stochastic networks with non-exponential dwell times
J. Chem. Phys. 140, 184102 (2014)
https://doi.org/10.1063/1.4874113
The Rotne-Prager-Yamakawa approximation for periodic systems in a shear flow
J. Chem. Phys. 140, 184103 (2014)
https://doi.org/10.1063/1.4871113
General theory of multistage geminate reactions of isolated pairs of reactants. I. Kinetic equations
J. Chem. Phys. 140, 184104 (2014)
https://doi.org/10.1063/1.4874001
Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method
J. Chem. Phys. 140, 184105 (2014)
https://doi.org/10.1063/1.4873133
Improving long time behavior of Poisson bracket mapping equation: A non-Hamiltonian approach
J. Chem. Phys. 140, 184106 (2014)
https://doi.org/10.1063/1.4874268
Stochastic quasi-steady state approximations for asymptotic solutions of the chemical master equation
J. Chem. Phys. 140, 184109 (2014)
https://doi.org/10.1063/1.4874653
An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics
J. Chem. Phys. 140, 184110 (2014)
https://doi.org/10.1063/1.4874654
Studying protein assembly with reversible Brownian dynamics of patchy particles
J. Chem. Phys. 140, 184112 (2014)
https://doi.org/10.1063/1.4873708
Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations
J. Chem. Phys. 140, 184114 (2014)
https://doi.org/10.1063/1.4872021
Accelerating rare events while overcoming the low-barrier problem using a temperature program
J. Chem. Phys. 140, 184115 (2014)
https://doi.org/10.1063/1.4875476
An efficient extrapolation to the (T)/CBS limit
J. Chem. Phys. 140, 184116 (2014)
https://doi.org/10.1063/1.4873136
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
The rate constant for radiative association of HF: Comparing quantum and classical dynamics
J. Chem. Phys. 140, 184301 (2014)
https://doi.org/10.1063/1.4874271
Highly correlated configuration interaction calculations on water with large orbital bases
J. Chem. Phys. 140, 184302 (2014)
https://doi.org/10.1063/1.4874319
Spin–orbit interaction mediated molecular dissociation
J. Chem. Phys. 140, 184304 (2014)
https://doi.org/10.1063/1.4873718
Accurate global potential energy surface for the H + OH+ collision
J. Chem. Phys. 140, 184306 (2014)
https://doi.org/10.1063/1.4872329
Photofragmentation spectra of halogenated methanes in the VUV photon energy range
J. Chem. Phys. 140, 184307 (2014)
https://doi.org/10.1063/1.4874114
Analysis of nonlinear optical properties in donor–acceptor materials
J. Chem. Phys. 140, 184308 (2014)
https://doi.org/10.1063/1.4874267
Excited-state Raman spectroscopy with and without actinic excitation: S1 Raman spectra of trans-azobenzene
J. Chem. Phys. 140, 184310 (2014)
https://doi.org/10.1063/1.4874854
Eucken correction in high-temperature gases with electronic excitation
J. Chem. Phys. 140, 184311 (2014)
https://doi.org/10.1063/1.4874257
Electron-induced hydrogen loss in uracil in a water cluster environment
J. Chem. Phys. 140, 184313 (2014)
https://doi.org/10.1063/1.4874841
Computational approach to the study of thermal spin crossover phenomena
J. Chem. Phys. 140, 184318 (2014)
https://doi.org/10.1063/1.4875695
Liquids, Glasses, and Crystals
Dynamics in a tetrahedral network glassformer: Vibrations, network rearrangements, and diffusion
J. Chem. Phys. 140, 184502 (2014)
https://doi.org/10.1063/1.4873346
Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation
J. Chem. Phys. 140, 184504 (2014)
https://doi.org/10.1063/1.4874255
Hydration and rotational diffusion of levoglucosan in aqueous solutions
J. Chem. Phys. 140, 184505 (2014)
https://doi.org/10.1063/1.4873575
Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice
J. Chem. Phys. 140, 184507 (2014)
https://doi.org/10.1063/1.4874696
Low-frequency inelastic light scattering in a ZBLAN (ZrF4-BaF2-LaF3-AlF3-NaF) glass
J. Chem. Phys. 140, 184508 (2014)
https://doi.org/10.1063/1.4875095
Thermodynamics and structure of a two-dimensional electrolyte by integral equation theory
J. Chem. Phys. 140, 184509 (2014)
https://doi.org/10.1063/1.4875346
Effects of the translational and rotational degrees of freedom on the hydration of simple solutes
J. Chem. Phys. 140, 184510 (2014)
https://doi.org/10.1063/1.4875280
Structure and dynamics of water inside endohedrally functionalized carbon nanotubes
J. Chem. Phys. 140, 184511 (2014)
https://doi.org/10.1063/1.4873695
Surfaces, Interfaces, and Materials
Charge transfer effects of ions at the liquid water/vapor interface
J. Chem. Phys. 140, 184703 (2014)
https://doi.org/10.1063/1.4874256
Core level excitations—A fingerprint of structural and electronic properties of epitaxial silicene
R. Friedlein; A. Fleurence; K. Aoyagi; M. P. de Jong; H. Van Bui; F. B. Wiggers; S. Yoshimoto; T. Koitaya; S. Shimizu; H. Noritake; K. Mukai; J. Yoshinobu; Y. Yamada-Takamura
J. Chem. Phys. 140, 184704 (2014)
https://doi.org/10.1063/1.4875075
Film growth, adsorption and desorption kinetics of indigo on SiO2
J. Chem. Phys. 140, 184705 (2014)
https://doi.org/10.1063/1.4875096
Dynamics of tungsten hexacarbonyl, dicobalt octacarbonyl, and their fragments adsorbed on silica surfaces
J. Chem. Phys. 140, 184706 (2014)
https://doi.org/10.1063/1.4873584
Polymers and Soft Matter
Distortion and flow of nematics simulated by dissipative particle dynamics
J. Chem. Phys. 140, 184902 (2014)
https://doi.org/10.1063/1.4873699
LETTERS TO THE EDITOR
Errata
Erratum: “How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches” [J. Chem. Phys. 140, 014101 (2014)]
J. Chem. Phys. 140, 189901 (2014)
https://doi.org/10.1063/1.4876720
SPECIAL TOPIC: ADVANCES IN DENSITY FUNCTIONAL THEORY
Editorial
Perspective
Articles
Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions
J. Chem. Phys. 140, 18A502 (2014)
https://doi.org/10.1063/1.4849397
Analytic energy gradients for constrained DFT-configuration interaction
J. Chem. Phys. 140, 18A503 (2014)
https://doi.org/10.1063/1.4862497
Metallophilic interactions from dispersion-corrected density-functional theory
J. Chem. Phys. 140, 18A504 (2014)
https://doi.org/10.1063/1.4862896
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
J. Chem. Phys. 140, 18A507 (2014)
https://doi.org/10.1063/1.4864040
Long-range correlation energy calculated from coupled atomic response functions
In Special Collection:
JCP 90 for 90 Anniversary Collection
J. Chem. Phys. 140, 18A508 (2014)
https://doi.org/10.1063/1.4865104
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
J. Chem. Phys. 140, 18A512 (2014)
https://doi.org/10.1063/1.4866457
Ensemble density variational methods with self- and ghost-interaction-corrected functionals
J. Chem. Phys. 140, 18A514 (2014)
https://doi.org/10.1063/1.4866998
Kinetic and interaction components of the exact time-dependent correlation potential
J. Chem. Phys. 140, 18A515 (2014)
https://doi.org/10.1063/1.4867002
How important is self-consistency for the dDsC density dependent dispersion correction?
J. Chem. Phys. 140, 18A516 (2014)
https://doi.org/10.1063/1.4867195
Differentiable but exact formulation of density-functional theory
J. Chem. Phys. 140, 18A518 (2014)
https://doi.org/10.1063/1.4867005
The one-electron oxidation of a dithiolate molecule: The importance of chemical intuition
J. Chem. Phys. 140, 18A519 (2014)
https://doi.org/10.1063/1.4867537
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
J. Chem. Phys. 140, 18A521 (2014)
https://doi.org/10.1063/1.4867532
Linear-response time-dependent density-functional theory with pairing fields
J. Chem. Phys. 140, 18A522 (2014)
https://doi.org/10.1063/1.4867540
Uniform electron gases. II. The generalized local density approximation in one dimension
J. Chem. Phys. 140, 18A524 (2014)
https://doi.org/10.1063/1.4867910
Current density partitioning in time-dependent current density functional theory
J. Chem. Phys. 140, 18A525 (2014)
https://doi.org/10.1063/1.4867003
Ultra-nonlocality in density functional theory for photo-emission spectroscopy
J. Chem. Phys. 140, 18A526 (2014)
https://doi.org/10.1063/1.4868114
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
Fuyuki Shimojo; Shinnosuke Hattori; Rajiv K. Kalia; Manaschai Kunaseth; Weiwei Mou; Aiichiro Nakano; Ken-ichi Nomura; Satoshi Ohmura; Pankaj Rajak; Kohei Shimamura; Priya Vashishta
J. Chem. Phys. 140, 18A529 (2014)
https://doi.org/10.1063/1.4869342
Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors
J. Chem. Phys. 140, 18A531 (2014)
https://doi.org/10.1063/1.4869867
Gedanken densities and exact constraints in density functional theory
J. Chem. Phys. 140, 18A533 (2014)
https://doi.org/10.1063/1.4870763
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Kristian Berland; Calvin A. Arter; Valentino R. Cooper; Kyuho Lee; Bengt I. Lundqvist; Elsebeth Schröder; T. Thonhauser; Per Hyldgaard
J. Chem. Phys. 140, 18A539 (2014)
https://doi.org/10.1063/1.4871731
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.