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Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Spin- and angle-resolved photoemission spectroscopy study of heptahelicene layers on Cu(111) surfaces
Sequence-controlled chiral induced spin selectivity effect in ds-DNA
Machine-learned acceleration for molecular dynamics in CASTEP
Densest-known packings and phase behavior of hard spherical capsids
EDITORIALS
Slow dynamics in disordered materials across theory, experiments, and simulations
In Special Collection:
Slow Dynamics
J. Chem. Phys. 159, 040401 (2023)
https://doi.org/10.1063/5.0164716
COMMUNICATIONS
Ultrafast transient vibrational action spectroscopy of cryogenically cooled ions
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 041101 (2023)
https://doi.org/10.1063/5.0155490
Entropons as collective excitations in active solids
J. Chem. Phys. 159, 041102 (2023)
https://doi.org/10.1063/5.0156312
ARTICLES
Theoretical Methods and Algorithms
Accurate prediction of global-density-dependent range-separation parameters based on machine learning
J. Chem. Phys. 159, 044103 (2023)
https://doi.org/10.1063/5.0157340
Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations
J. Chem. Phys. 159, 044104 (2023)
https://doi.org/10.1063/5.0150280
The contribution of Compton ionization to ultrafast x-ray scattering
J. Chem. Phys. 159, 044108 (2023)
https://doi.org/10.1063/5.0156363
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
J. Chem. Phys. 159, 044109 (2023)
https://doi.org/10.1063/5.0156657
Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules
J. Chem. Phys. 159, 044110 (2023)
https://doi.org/10.1063/5.0159474
Comparison of multifidelity machine learning models for potential energy surfaces
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 159, 044111 (2023)
https://doi.org/10.1063/5.0158919
Toward an extreme-scale electronic structure system
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 159, 044112 (2023)
https://doi.org/10.1063/5.0156399
Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian
J. Chem. Phys. 159, 044113 (2023)
https://doi.org/10.1063/5.0157852
Prediction of aqueous solubility of a strongly soluble solute from molecular simulation
J. Chem. Phys. 159, 044114 (2023)
https://doi.org/10.1063/5.0159402
Thermoelectric response of Janus monolayer M2P2S3Se3 (M = Zn and Cd)
J. Chem. Phys. 159, 044115 (2023)
https://doi.org/10.1063/5.0146240
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science
J. Chem. Phys. 159, 044118 (2023)
https://doi.org/10.1063/5.0155322
Mpemba effect in a Langevin system: Population statistics, metastability, and other exact results
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 044120 (2023)
https://doi.org/10.1063/5.0155855
Atoms, Molecules, and Clusters
Rydberg state dynamics and fragmentation mechanism of N,N,N′,N′-tetramethylmethylenediamine
J. Chem. Phys. 159, 044301 (2023)
https://doi.org/10.1063/5.0159559
Triply differential cross sections for electron and positron impact on methane
J. Chem. Phys. 159, 044302 (2023)
https://doi.org/10.1063/5.0149844
Effects of Na+ and Cl− on hydrated clusters by ab initio study
J. Chem. Phys. 159, 044305 (2023)
https://doi.org/10.1063/5.0159191
The role of dephasing for dark state coupling in a molecular Tavis–Cummings model
J. Chem. Phys. 159, 044306 (2023)
https://doi.org/10.1063/5.0155302
Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 159, 044309 (2023)
https://doi.org/10.1063/5.0149572
Liquids, Glasses, and Crystals
Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions
J. Chem. Phys. 159, 044502 (2023)
https://doi.org/10.1063/5.0153670
Materials, Surfaces, and Interfaces
Spin- and angle-resolved photoemission spectroscopy study of heptahelicene layers on Cu(111) surfaces
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 044701 (2023)
https://doi.org/10.1063/5.0156581
Sequence-controlled chiral induced spin selectivity effect in ds-DNA
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 044702 (2023)
https://doi.org/10.1063/5.0157931
Voltage fluctuations and probe frequency jitter in electric force microscopy of a conductor
J. Chem. Phys. 159, 044703 (2023)
https://doi.org/10.1063/5.0160556
Stark control of electrons across the molecule–semiconductor interface
J. Chem. Phys. 159, 044704 (2023)
https://doi.org/10.1063/5.0154862
Interaction between two overall neutral charged microscopically patterned surfaces
J. Chem. Phys. 159, 044706 (2023)
https://doi.org/10.1063/5.0157521
Enhanced photoconductivity of hybrid 2D-QD MoS2–AgInS2 structures
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 159, 044707 (2023)
https://doi.org/10.1063/5.0148220
Elimination of the bias-stress effect in ligand-free quantum dot field-effect transistors
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 159, 044709 (2023)
https://doi.org/10.1063/5.0152100
Electron circular dichroism in hot electron emission from metallic nanohelix arrays
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 044710 (2023)
https://doi.org/10.1063/5.0159602
Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 044711 (2023)
https://doi.org/10.1063/5.0156311
Transferability evaluation of the deep potential model for simulating water-graphene confined system
J. Chem. Phys. 159, 044712 (2023)
https://doi.org/10.1063/5.0153196
Dirac cones in bipartite square–octagon lattice: A theoretical approach
J. Chem. Phys. 159, 044713 (2023)
https://doi.org/10.1063/5.0160658
Chemical Physics Software
mmodel: A workflow framework to accelerate the development of experimental simulations
J. Chem. Phys. 159, 044801 (2023)
https://doi.org/10.1063/5.0155617
BasisOpt: A Python package for quantum chemistry basis set optimization
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 159, 044802 (2023)
https://doi.org/10.1063/5.0157878
Machine-learned acceleration for molecular dynamics in CASTEP
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 159, 044803 (2023)
https://doi.org/10.1063/5.0155621
Polymers and Soft Matter
The effect of chemical constitution on polyisoprene dynamics
J. Chem. Phys. 159, 044902 (2023)
https://doi.org/10.1063/5.0155612
Densest-known packings and phase behavior of hard spherical capsids
J. Chem. Phys. 159, 044903 (2023)
https://doi.org/10.1063/5.0153596
The effect of thixotropy on the yield transition in reversible, colloidal gels
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 044905 (2023)
https://doi.org/10.1063/5.0153644
Arrested spinodal decomposition of the screened symmetric restricted primitive model
J. Chem. Phys. 159, 044906 (2023)
https://doi.org/10.1063/5.0147983
Biological Molecules and Networks
Permeability enhancement of Kv1.2 potassium channel by a terahertz electromagnetic field
J. Chem. Phys. 159, 045101 (2023)
https://doi.org/10.1063/5.0143648
