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PERSPECTIVES
Understanding noncovalent bonds and their controlling forces
J. Chem. Phys. 153, 140901 (2020)
https://doi.org/10.1063/5.0026168
COMMUNICATIONS
The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 141101 (2020)
https://doi.org/10.1063/5.0021238
Network analysis reveals how lipids and other cofactors influence membrane protein allostery
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 141103 (2020)
https://doi.org/10.1063/5.0020974
ARTICLES
Theoretical Methods and Algorithms
Transferability of self-energy correction in tight-binding basis constructed from first principles
J. Chem. Phys. 153, 144103 (2020)
https://doi.org/10.1063/5.0025653
Field-accelerated Monte Carlo simulations in the canonical and isothermal–isobaric ensembles
J. Chem. Phys. 153, 144104 (2020)
https://doi.org/10.1063/5.0013627
MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations
J. Chem. Phys. 153, 144105 (2020)
https://doi.org/10.1063/5.0019045
Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 144106 (2020)
https://doi.org/10.1063/5.0016005
A variational Monte Carlo approach for core excitations
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 144108 (2020)
https://doi.org/10.1063/5.0020310
Analytical approach to phonon calculations in the SCC-DFTB framework
J. Chem. Phys. 153, 144109 (2020)
https://doi.org/10.1063/5.0023666
Computer simulations of a heterogeneous membrane with enhanced sampling techniques
J. Chem. Phys. 153, 144110 (2020)
https://doi.org/10.1063/5.0014176
Analytical canonical partition function of a quasi-one-dimensional system of hard disks
J. Chem. Phys. 153, 144111 (2020)
https://doi.org/10.1063/5.0025645
Targeted free energy estimation via learned mappings
J. Chem. Phys. 153, 144112 (2020)
https://doi.org/10.1063/5.0018903
Stochastic simulation of nonequilibrium heat conduction in extended molecular junctions
J. Chem. Phys. 153, 144113 (2020)
https://doi.org/10.1063/5.0022423
Extreme anomalous centrifugal distortion in methylene
J. Chem. Phys. 153, 144115 (2020)
https://doi.org/10.1063/5.0026162
Theory and implementation of a novel stochastic approach to coupled cluster
In Special Collection:
JCP Editors' Choice 2020
,
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 144117 (2020)
https://doi.org/10.1063/5.0026513
Effects of perturbation order and basis set on alchemical predictions
J. Chem. Phys. 153, 144118 (2020)
https://doi.org/10.1063/5.0023590
Advanced Experimental Techniques
Energy transport and light propagation mechanisms in organic single crystals
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 144202 (2020)
https://doi.org/10.1063/5.0019832
Two-dimensional electronic Stark spectroscopy of a photosynthetic dimer
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 144203 (2020)
https://doi.org/10.1063/5.0021529
Signatures of exciton dynamics and interaction in coherently and fluorescence-detected four- and six-wave-mixing two-dimensional electronic spectroscopy
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 144204 (2020)
https://doi.org/10.1063/5.0022743
Atoms, Molecules, and Clusters
N4Mg6M (M = Li, Na, K) superalkalis for CO2 activation
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 144301 (2020)
https://doi.org/10.1063/5.0025545
Directing charge transfer in perylene based light-harvesting antenna molecules
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 144302 (2020)
https://doi.org/10.1063/5.0021454
Binding and excitations in SixHy molecular systems using quantum Monte Carlo
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 144303 (2020)
https://doi.org/10.1063/5.0022814
Theoretical investigation of non-Förster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systems
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 144305 (2020)
https://doi.org/10.1063/5.0023709
Liquids, Glasses, and Crystals
Machine learning interatomic potential developed for molecular simulations on thermal properties of -Ga2O3
J. Chem. Phys. 153, 144501 (2020)
https://doi.org/10.1063/5.0027643
Charge trapping by iodine ions in photorefractive Sn2P2S6 crystals
J. Chem. Phys. 153, 144503 (2020)
https://doi.org/10.1063/5.0025541
Materials, Surfaces, and Interfaces
Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surface
J. Chem. Phys. 153, 144701 (2020)
https://doi.org/10.1063/5.0021443
Near-field transmission and reflection spectroscopy for revealing absorption and scattering characteristics of single silver nanoplates
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 144703 (2020)
https://doi.org/10.1063/5.0025328
The effects of oxygen-induced phase segregation on the interfacial electronic structure and quantum efficiency of Cs3Sb photocathodes
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 144705 (2020)
https://doi.org/10.1063/5.0024020
Probing the temperature profile across a liquid–vapor interface upon phase change
J. Chem. Phys. 153, 144706 (2020)
https://doi.org/10.1063/5.0024722
Surface photovoltage spectroscopy observes junctions and carrier separation in gallium nitride nanowire arrays for overall water-splitting
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 144707 (2020)
https://doi.org/10.1063/5.0021273
Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 144708 (2020)
https://doi.org/10.1063/5.0028227
Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 144710 (2020)
https://doi.org/10.1063/5.0021852
TD-DFTB study of optical properties of silver nanoparticle homodimers and heterodimers
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 144711 (2020)
https://doi.org/10.1063/5.0025672
Polymers and Soft Matter
Modulated and spiral surface patterns on deformable lipid vesicles
J. Chem. Phys. 153, 144901 (2020)
https://doi.org/10.1063/5.0020087
Efficient equilibration of confined and free-standing films of highly entangled polymer melts
J. Chem. Phys. 153, 144902 (2020)
https://doi.org/10.1063/5.0022781
Molecular models for creep in oriented polyethylene fibers
J. Chem. Phys. 153, 144904 (2020)
https://doi.org/10.1063/5.0021286
Ordering of adsorbed rigid rods mediated by the Boussinesq interaction on a soft substrate
J. Chem. Phys. 153, 144905 (2020)
https://doi.org/10.1063/5.0022556