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Structural and thermodynamic properties of hard-sphere fluids
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting
Universal correlations between the fragility and interparticle repulsion of glass-forming liquids
PERSPECTIVES
Structural and thermodynamic properties of hard-sphere fluids
J. Chem. Phys. 153, 120901 (2020)
https://doi.org/10.1063/5.0023903
COMMUNICATIONS
Recursive evaluation and iterative contraction of N-body equivariant features
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 121101 (2020)
https://doi.org/10.1063/5.0021116
Cooling molecular electronic junctions by AC current
J. Chem. Phys. 153, 121102 (2020)
https://doi.org/10.1063/5.0019178
A restrained locally enhanced sampling method (RLES) for finding free energy minima in complex systems
J. Chem. Phys. 153, 121103 (2020)
https://doi.org/10.1063/5.0018026
Effective mass path integral simulations of quasiparticles in condensed phases
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 121104 (2020)
https://doi.org/10.1063/5.0020555
Two-step light conversion with quantum dots inside non-linear crystals
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 121105 (2020)
https://doi.org/10.1063/5.0022785
ARTICLES
Theoretical Methods and Algorithms
Molecular theory of Langevin dynamics for active self-diffusiophoretic colloids
J. Chem. Phys. 153, 124104 (2020)
https://doi.org/10.1063/5.0020553
Sensitivity of pair statistics on pair potentials in many-body systems
J. Chem. Phys. 153, 124106 (2020)
https://doi.org/10.1063/5.0021475
Membrane permeability of small molecules from unbiased molecular dynamics simulations
J. Chem. Phys. 153, 124107 (2020)
https://doi.org/10.1063/5.0013429
A Bayesian inference framework for compression and prediction of quantum states
J. Chem. Phys. 153, 124108 (2020)
https://doi.org/10.1063/5.0024570
Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 124109 (2020)
https://doi.org/10.1063/5.0023005
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 124110 (2020)
https://doi.org/10.1063/5.0018314
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
J. Chem. Phys. 153, 124111 (2020)
https://doi.org/10.1063/5.0021955
Ring-polymer, centroid, and mean-field approximations to multi-time Matsubara dynamics
J. Chem. Phys. 153, 124112 (2020)
https://doi.org/10.1063/5.0021843
Restricted configuration path integral Monte Carlo
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 124114 (2020)
https://doi.org/10.1063/5.0022800
Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
J. Chem. Phys. 153, 124115 (2020)
https://doi.org/10.1063/5.0022702
Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting
J. Chem. Phys. 153, 124116 (2020)
https://doi.org/10.1063/5.0016856
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 124117 (2020)
https://doi.org/10.1063/5.0018577
Atoms, Molecules, and Clusters
Vibrational predissociation in the bending levels of the state of C3Ar
J. Chem. Phys. 153, 124303 (2020)
https://doi.org/10.1063/5.0015592
Tight-binding analysis of helical states in carbyne
J. Chem. Phys. 153, 124304 (2020)
https://doi.org/10.1063/5.0021146
Threshold photoelectron spectroscopy of the HO2 radical
J. Chem. Phys. 153, 124306 (2020)
https://doi.org/10.1063/5.0022410
Liquids, Glasses, and Crystals
Fragility and correlated dynamics in supercooled liquids
J. Chem. Phys. 153, 124501 (2020)
https://doi.org/10.1063/5.0015091
Molecular dynamics study of grain boundaries and triple junctions in ice
J. Chem. Phys. 153, 124502 (2020)
https://doi.org/10.1063/5.0021635
Structure and vibrational properties of sodium silicate glass surfaces
J. Chem. Phys. 153, 124503 (2020)
https://doi.org/10.1063/5.0019514
Molecular dynamics simulation of soundwave propagation in a simple fluid
J. Chem. Phys. 153, 124504 (2020)
https://doi.org/10.1063/5.0024150
Investigating the validity of Schrage relationships for water using molecular dynamics simulations
J. Chem. Phys. 153, 124505 (2020)
https://doi.org/10.1063/5.0018726
Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations
J. Chem. Phys. 153, 124506 (2020)
https://doi.org/10.1063/5.0020279
Universal correlations between the fragility and interparticle repulsion of glass-forming liquids
J. Chem. Phys. 153, 124507 (2020)
https://doi.org/10.1063/5.0014457
Nucleation work, surface tension, and Gibbs–Tolman length for nucleus of any size
J. Chem. Phys. 153, 124509 (2020)
https://doi.org/10.1063/5.0021337
Physical vapor deposition of a polyamorphic system: Triphenyl phosphite
J. Chem. Phys. 153, 124511 (2020)
https://doi.org/10.1063/5.0019872
Materials, Surfaces, and Interfaces
A blueprint for performing SERS measurements in tissue with plasmonic nanofibers
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 124702 (2020)
https://doi.org/10.1063/5.0024467
Probing the trap states in N–i–P Sb2(S,Se)3 solar cells by deep-level transient spectroscopy
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 124703 (2020)
https://doi.org/10.1063/5.0020244
Origin of enhanced boric acid adsorption in light-burned magnesium oxide
J. Chem. Phys. 153, 124704 (2020)
https://doi.org/10.1063/5.0025455
Dynamic behaviors of interfacial water on the self-assembly monolayer (SAM) heterogeneous surface
J. Chem. Phys. 153, 124705 (2020)
https://doi.org/10.1063/5.0019135
Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 124706 (2020)
https://doi.org/10.1063/5.0023359
Spontaneous polarization of thick solid ammonia films
J. Chem. Phys. 153, 124707 (2020)
https://doi.org/10.1063/5.0017853
Light intensity-dependence studies on the role of surface deposits for titania-photocatalyzed oxygen evolution: Are they really cocatalysts?
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 124709 (2020)
https://doi.org/10.1063/5.0014913
The effect of inner-sphere reorganization on charge separated state lifetimes at sensitized TiO2 interfaces
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 124711 (2020)
https://doi.org/10.1063/5.0023591
Thermoelectric properties of a double-dot system in serial configuration within the Coulomb blockade regime
J. Chem. Phys. 153, 124712 (2020)
https://doi.org/10.1063/5.0021260
Polymers and Soft Matter
A mean-field model of linker-mediated colloidal interactions
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 124901 (2020)
https://doi.org/10.1063/5.0020578
Neural network model for structure factor of polymer systems
J. Chem. Phys. 153, 124902 (2020)
https://doi.org/10.1063/5.0022464
Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 124903 (2020)
https://doi.org/10.1063/5.0018581
Network topology and stability of homologous multiblock copolymer physical gels
J. Chem. Phys. 153, 124904 (2020)
https://doi.org/10.1063/5.0028136
Biological Molecules and Networks
Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers
J. Chem. Phys. 153, 125101 (2020)
https://doi.org/10.1063/5.0013430
LETTERS TO THE EDITOR
Notes
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 126101 (2020)
https://doi.org/10.1063/5.0024835
Errata
Publisher’s Note: “A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons” [J. Chem. Phys. 153, 054126 (2020)]
J. Chem. Phys. 153, 129902 (2020)
https://doi.org/10.1063/5.0027155
