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Molecular heterogeneity in aqueous cosolvent systems
Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids
Transport coefficients of model lubricants up to 400 MPa from molecular dynamics
On the topology of total and diamagnetic induced electronic currents in molecules
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
PERSPECTIVES
Molecular heterogeneity in aqueous cosolvent systems
J. Chem. Phys. 152, 190901 (2020)
https://doi.org/10.1063/5.0007647
COMMUNICATIONS
Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids
J. Chem. Phys. 152, 191101 (2020)
https://doi.org/10.1063/5.0006096
An entropy scaling demarcation of gas- and liquid-like fluid behaviors
J. Chem. Phys. 152, 191102 (2020)
https://doi.org/10.1063/1.5143854
Pressure correction for solvation theories
J. Chem. Phys. 152, 191103 (2020)
https://doi.org/10.1063/5.0002029
Transport coefficients of model lubricants up to 400 MPa from molecular dynamics
J. Chem. Phys. 152, 191104 (2020)
https://doi.org/10.1063/5.0008907
ARTICLES
Theoretical Methods and Algorithms
On the topology of total and diamagnetic induced electronic currents in molecules
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 152, 194101 (2020)
https://doi.org/10.1063/5.0006992
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
In Special Collection:
JCP Editors' Choice 2020
,
Electronic Structure Software
,
Chemical Physics Software Collection
J. Chem. Phys. 152, 194103 (2020)
https://doi.org/10.1063/5.0007045
Adaptive density-guided approach to double incremental potential energy surface construction
J. Chem. Phys. 152, 194105 (2020)
https://doi.org/10.1063/5.0004686
Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 152, 194106 (2020)
https://doi.org/10.1063/5.0007276
Alkali atoms attached to vortex-hosting helium nanodroplets
J. Chem. Phys. 152, 194109 (2020)
https://doi.org/10.1063/5.0008923
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
J. Chem. Phys. 152, 194110 (2020)
https://doi.org/10.1063/5.0004792
Assignment of vibrational states within configuration interaction calculations
J. Chem. Phys. 152, 194112 (2020)
https://doi.org/10.1063/5.0009732
Nuclear quantum effects in state-selective scattering from ring polymer molecular dynamics
J. Chem. Phys. 152, 194113 (2020)
https://doi.org/10.1063/5.0004179
Advanced Experimental Techniques
Characterization of charge carrier behavior in photocatalysis using transient absorption spectroscopy
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 152, 194201 (2020)
https://doi.org/10.1063/5.0008537
Operando Raman spectroscopy tracks oxidation-state changes in an amorphous Co oxide material for electrocatalysis of the oxygen evolution reaction
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
,
JCP Editors' Choice 2020
J. Chem. Phys. 152, 194202 (2020)
https://doi.org/10.1063/5.0006306
Atoms, Molecules, and Clusters
Mode-specific vibrational predissociation dynamics of (HCl)2 via the free and bound HCl stretch overtones
J. Chem. Phys. 152, 194301 (2020)
https://doi.org/10.1063/5.0003652
Exciton localization in tubular molecular aggregates: Size effects and optical response
J. Chem. Phys. 152, 194302 (2020)
https://doi.org/10.1063/5.0008688
Identification of the Jahn–Teller active trichlorosiloxy (SiCl3O) free radical in the gas phase
J. Chem. Phys. 152, 194303 (2020)
https://doi.org/10.1063/5.0009223
Probing the ionization potentials of the formaldehyde dimer
J. Chem. Phys. 152, 194305 (2020)
https://doi.org/10.1063/5.0009658
Bond dissociation energies of diatomic transition metal sulfides: ScS, YS, TiS, ZrS, HfS, NbS, and TaS
J. Chem. Phys. 152, 194307 (2020)
https://doi.org/10.1063/5.0009132
Structural evolution of methane hydrate under pressures up to 134 GPa
J. Chem. Phys. 152, 194308 (2020)
https://doi.org/10.1063/5.0007511
Liquids, Glasses, and Crystals
Effect of dissolved salt on the anomalies of water at negative pressure
J. Chem. Phys. 152, 194501 (2020)
https://doi.org/10.1063/5.0002745
Statistical mechanics of local force dipole responses in computer glasses
J. Chem. Phys. 152, 194503 (2020)
https://doi.org/10.1063/5.0005655
Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations
J. Chem. Phys. 152, 194504 (2020)
https://doi.org/10.1063/5.0005600
Surfaces, Interfaces, and Materials
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 152, 194701 (2020)
https://doi.org/10.1063/5.0007192
Effects of the interfacial defects in Au/ TiO2 on plasmon-induced water oxidation
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 152, 194702 (2020)
https://doi.org/10.1063/5.0008382
Light driven diffusioosmotic repulsion and attraction of colloidal particles
J. Chem. Phys. 152, 194703 (2020)
https://doi.org/10.1063/5.0007556
Origins of irreversible capacity loss in hard carbon negative electrodes for potassium-ion batteries
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 152, 194704 (2020)
https://doi.org/10.1063/5.0003257
Microscopic model of the doping dependence of linewidths in monolayer transition metal dichalcogenides
In Special Collection:
2D Materials
J. Chem. Phys. 152, 194705 (2020)
https://doi.org/10.1063/5.0008730
Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory
J. Chem. Phys. 152, 194706 (2020)
https://doi.org/10.1063/5.0004779
Polymers and Soft Matter
Influence of acetic acid on the photocatalytic activity of photosensitiser–amphiphilic polymer complexes in the oxidation reaction of tryptophan
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 152, 194901 (2020)
https://doi.org/10.1063/5.0007362
LETTERS TO THE EDITOR
Errata
Erratum: “Assembly of particle strings via isotropic potentials” [J. Chem. Phys. 150, 124903 (2019)]
J. Chem. Phys. 152, 199901 (2020)
https://doi.org/10.1063/5.0011628
