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A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
Learning pair potentials using differentiable simulations
Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
PERSPECTIVES
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
In Special Collection:
JCP Editors’ Choice 2023
J. Chem. Phys. 158, 040901 (2023)
https://doi.org/10.1063/5.0132487
COMMUNICATIONS
Kinetic-enhanced carbon fiber for rechargeable zinc–air batteries
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 041101 (2023)
https://doi.org/10.1063/5.0135513
ARTICLES
Theoretical Methods and Algorithms
Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods
J. Chem. Phys. 158, 044101 (2023)
https://doi.org/10.1063/5.0133741
One-electron self-interaction error and its relationship to geometry and higher orbital occupation
J. Chem. Phys. 158, 044102 (2023)
https://doi.org/10.1063/5.0129820
Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator
J. Chem. Phys. 158, 044103 (2023)
https://doi.org/10.1063/5.0131926
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 158, 044109 (2023)
https://doi.org/10.1063/5.0134442
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 044111 (2023)
https://doi.org/10.1063/5.0136156
Dynamic correlations in lipid bilayer membranes over finite time intervals
J. Chem. Phys. 158, 044112 (2023)
https://doi.org/10.1063/5.0129130
Learning pair potentials using differentiable simulations
J. Chem. Phys. 158, 044113 (2023)
https://doi.org/10.1063/5.0126475
Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water
In Special Collection:
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 044115 (2023)
https://doi.org/10.1063/5.0135725
Exciton dispersion and exciton–phonon interaction in solids by time-dependent density functional theory
J. Chem. Phys. 158, 044116 (2023)
https://doi.org/10.1063/5.0137326
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 158, 044117 (2023)
https://doi.org/10.1063/5.0137072
How well do semiempirical QM methods describe the structure of proteins?
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 044118 (2023)
https://doi.org/10.1063/5.0135091
Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm
J. Chem. Phys. 158, 044119 (2023)
https://doi.org/10.1063/5.0127621
Spin–orbit coupling corrections for the GFN-xTB method
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 044120 (2023)
https://doi.org/10.1063/5.0129071
Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 044121 (2023)
https://doi.org/10.1063/5.0136844
Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group
J. Chem. Phys. 158, 044123 (2023)
https://doi.org/10.1063/5.0133970
Advanced Experimental Techniques
Silver nanostructure-modified graphite electrode for in-operando SERRS investigation of iron porphyrins during high-potential electrocatalysis
In Special Collection:
In situ and Operando Characterization
J. Chem. Phys. 158, 044201 (2023)
https://doi.org/10.1063/5.0136333
Atoms, Molecules, and Clusters
Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations
In Special Collection:
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 044302 (2023)
https://doi.org/10.1063/5.0135412
Fine-structure excitation of CCS by He: Potential energy surface and scattering calculations
J. Chem. Phys. 158, 044303 (2023)
https://doi.org/10.1063/5.0138470
Liquids, Glasses, and Crystals
Effect of particle anisotropy on the thermodynamics and kinetics of ordering transitions in hard faceted particles
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 044502 (2023)
https://doi.org/10.1063/5.0135461
Diffusion and dynamics of noble gases in hydroquinone clathrate channels
J. Chem. Phys. 158, 044503 (2023)
https://doi.org/10.1063/5.0137734
Homogeneous nucleation of crystalline methane hydrate in molecular dynamics transition paths sampled under realistic conditions
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 044504 (2023)
https://doi.org/10.1063/5.0124852
Materials, Surfaces, and Interfaces
On the Fresnel factor correction of sum-frequency generation spectra of interfacial water
J. Chem. Phys. 158, 044701 (2023)
https://doi.org/10.1063/5.0133428
Chemical Physics Software
TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model
J. Chem. Phys. 158, 044801 (2023)
https://doi.org/10.1063/5.0130886
Polymers and Soft Matter
The BKT transition and its dynamics in a spin fluid
J. Chem. Phys. 158, 044902 (2023)
https://doi.org/10.1063/5.0129663
Ionic environment effects on collagen type II persistence length and assembly
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 044903 (2023)
https://doi.org/10.1063/5.0131792
Accounting for the ultraviolet divergence in field-theoretic simulations of block copolymer melts
J. Chem. Phys. 158, 044904 (2023)
https://doi.org/10.1063/5.0134890
