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COMMUNICATIONS
Communication: Long range corrections in liquid-vapor interface simulations
J. Chem. Phys. 149, 091102 (2018)
https://doi.org/10.1063/1.5048925
ARTICLES
Theoretical Methods and Algorithms
Exchange-repulsion energy in QM/EFP
J. Chem. Phys. 149, 094103 (2018)
https://doi.org/10.1063/1.5043107
Discrete discontinuous basis projection method for large-scale electronic structure calculations
J. Chem. Phys. 149, 094104 (2018)
https://doi.org/10.1063/1.5037794
Automated design of collective variables using supervised machine learning
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 149, 094106 (2018)
https://doi.org/10.1063/1.5029972
Non-Markovian decoherence dynamics in nonequilibrium environments
J. Chem. Phys. 149, 094107 (2018)
https://doi.org/10.1063/1.5039891
Influence of mass and potential energy surface geometry on roaming in Chesnavich’s model
J. Chem. Phys. 149, 094109 (2018)
https://doi.org/10.1063/1.5044532
Finite-size corrections in numerical simulation of liquid water
J. Chem. Phys. 149, 094111 (2018)
https://doi.org/10.1063/1.5046835
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN)
J. Chem. Phys. 149, 094302 (2018)
https://doi.org/10.1063/1.5042763
Long time scale dynamics of vibrationally excited (HBr)n clusters
J. Chem. Phys. 149, 094303 (2018)
https://doi.org/10.1063/1.5034245
Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide
J. Chem. Phys. 149, 094304 (2018)
https://doi.org/10.1063/1.5045640
Laser cooling of thallium chloride: A theoretical investigation
J. Chem. Phys. 149, 094306 (2018)
https://doi.org/10.1063/1.5044387
Predicted infrared spectra in the HF stretching band of the H2–HF complex
J. Chem. Phys. 149, 094307 (2018)
https://doi.org/10.1063/1.5046359
Liquids, Glasses, and Crystals
New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics
J. Chem. Phys. 149, 094501 (2018)
https://doi.org/10.1063/1.5042783
Glass forming phase diagram and local structure of Kob–Andersen binary Lennard-Jones nanoparticles
J. Chem. Phys. 149, 094502 (2018)
https://doi.org/10.1063/1.5047465
Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations
J. Chem. Phys. 149, 094503 (2018)
https://doi.org/10.1063/1.5042209
Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn
J. Chem. Phys. 149, 094504 (2018)
https://doi.org/10.1063/1.5040697
The origin of the conductivity maximum vs. mixing ratio in pyridine/acetic acid and water/acetic acid
J. Chem. Phys. 149, 094505 (2018)
https://doi.org/10.1063/1.5039623
Looking at the dynamical heterogeneity in a supercooled polymer system through isoconfigurational ensemble
J. Chem. Phys. 149, 094506 (2018)
https://doi.org/10.1063/1.5039644
Surfaces, Interfaces, and Materials
Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211)
J. Chem. Phys. 149, 094701 (2018)
https://doi.org/10.1063/1.5046065
Adsorption of common solvent molecules on graphene and MoS2 from first-principles
J. Chem. Phys. 149, 094702 (2018)
https://doi.org/10.1063/1.5042524
Polymers and Soft Matter
Evaporation-induced assembly of colloidal crystals
J. Chem. Phys. 149, 094901 (2018)
https://doi.org/10.1063/1.5043401
Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets
J. Chem. Phys. 149, 094902 (2018)
https://doi.org/10.1063/1.5025118
Rheological consequences of wet and dry friction in a dumbbell model with hydrodynamic interactions and internal viscosity
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 149, 094903 (2018)
https://doi.org/10.1063/1.5040397
Dissipative particle dynamics modeling of hydrogel swelling by osmotic ensemble method
J. Chem. Phys. 149, 094904 (2018)
https://doi.org/10.1063/1.5045100