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Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen
Correlation between fragility and surface glass transition temperature of polymers
PERSPECTIVES
Toward understanding the mechanism of water dynamical onset on the material interfaces
J. Chem. Phys. 159, 220901 (2023)
https://doi.org/10.1063/5.0176362
COMMUNICATIONS
Remote regulation on the hydration sites of adenine molecules via derivatization
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 159, 221101 (2023)
https://doi.org/10.1063/5.0182990
Temperature oscillations provide access to high-order physical aging harmonics of a glass forming melt
J. Chem. Phys. 159, 221102 (2023)
https://doi.org/10.1063/5.0179801
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom
J. Chem. Phys. 159, 221104 (2023)
https://doi.org/10.1063/5.0175145
TUTORIALS
How to extract kinetic information from Tafel analysis in electrocatalysis
J. Chem. Phys. 159, 221501 (2023)
https://doi.org/10.1063/5.0175156
ARTICLES
Theoretical Methods and Algorithms
Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fitting
J. Chem. Phys. 159, 224101 (2023)
https://doi.org/10.1063/5.0178266
Exact solution of a three-stage model of stochastic gene expression including cell-cycle dynamics
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 224102 (2023)
https://doi.org/10.1063/5.0173742
Dispersion-corrected r2SCAN based double-hybrid functionals
In Special Collection:
John Perdew Festschrift
J. Chem. Phys. 159, 224103 (2023)
https://doi.org/10.1063/5.0174988
Molecular photothermal effects, diffusion, and sample flow in time-resolved spectroscopy and microscopy
J. Chem. Phys. 159, 224104 (2023)
https://doi.org/10.1063/5.0181086
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?
J. Chem. Phys. 159, 224105 (2023)
https://doi.org/10.1063/5.0176716
Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 224106 (2023)
https://doi.org/10.1063/5.0170949
Multidimensional uniform semiclassical instanton thermal rate theory
J. Chem. Phys. 159, 224107 (2023)
https://doi.org/10.1063/5.0182422
Strong electron correlation from partition density functional theory
In Special Collection:
John Perdew Festschrift
J. Chem. Phys. 159, 224108 (2023)
https://doi.org/10.1063/5.0175538
Δ-based composite models for calculating x-ray absorption and emission energies
J. Chem. Phys. 159, 224109 (2023)
https://doi.org/10.1063/5.0178052
Self-interaction correction schemes for non-collinear spin-density-functional theory
J. Chem. Phys. 159, 224110 (2023)
https://doi.org/10.1063/5.0179087
Bound and autoionizing potential energy curves in the CH molecule
J. Chem. Phys. 159, 224111 (2023)
https://doi.org/10.1063/5.0177822
Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels
In Special Collection:
John Perdew Festschrift
J. Chem. Phys. 159, 224112 (2023)
https://doi.org/10.1063/5.0174165
Contracted description of driven degenerate multilevel quantum systems
J. Chem. Phys. 159, 224113 (2023)
https://doi.org/10.1063/5.0178460
Analytic expressions for correlations in coarse-grained simple fluids
J. Chem. Phys. 159, 224114 (2023)
https://doi.org/10.1063/5.0176714
Hilbert space multireference coupled cluster tailored by matrix product states
J. Chem. Phys. 159, 224115 (2023)
https://doi.org/10.1063/5.0174461
Atoms, Molecules, and Clusters
Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles
J. Chem. Phys. 159, 224302 (2023)
https://doi.org/10.1063/5.0176335
A global 2A″ state potential energy surface for the Al (2P) + O2 () → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3
In Special Collection:
John Perdew Festschrift
J. Chem. Phys. 159, 224303 (2023)
https://doi.org/10.1063/5.0176798
Cross polarization from dipolar-order under magic angle spinning: The ADRF-CPMAS NMR experiment
J. Chem. Phys. 159, 224304 (2023)
https://doi.org/10.1063/5.0174955
Liquids, Glasses, and Crystals
Further extension of the Madrid-2019 force field: Parametrization of nitrate (N) and ammonium (N) ions
J. Chem. Phys. 159, 224501 (2023)
https://doi.org/10.1063/5.0177363
Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen
In Special Collection:
JCP Editors’ Choice 2023
J. Chem. Phys. 159, 224505 (2023)
https://doi.org/10.1063/5.0181781
Materials, Surfaces, and Interfaces
Strong dual-channel nonreciprocal radiation with guided mode resonances
J. Chem. Phys. 159, 224701 (2023)
https://doi.org/10.1063/5.0176972
Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactions
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 224702 (2023)
https://doi.org/10.1063/5.0171742
Structural and surface engineering promotes Zn-ion energy storage capability of commercial carbon cloth
In Special Collection:
Carbon-based Materials for Energy Conversion and Storage
J. Chem. Phys. 159, 224703 (2023)
https://doi.org/10.1063/5.0179293
Influence of doping and solvent interactions on the electronic and capacitive properties of metal-supported graphene: A combined DFT and AIMD study
In Special Collection:
Carbon-based Materials for Energy Conversion and Storage
J. Chem. Phys. 159, 224704 (2023)
https://doi.org/10.1063/5.0177808
Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)
J. Chem. Phys. 159, 224705 (2023)
https://doi.org/10.1063/5.0177126
Raman spectroscopy study of pressure-induced phase transitions in single crystal CuInP2S6
J. Chem. Phys. 159, 224706 (2023)
https://doi.org/10.1063/5.0162002
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 159, 224707 (2023)
https://doi.org/10.1063/5.0176120
Complex phase of the nonresonant background in sum frequency generation spectroscopy
In Special Collection:
Recent Developments in Nonlinear Optics at Interfaces
J. Chem. Phys. 159, 224708 (2023)
https://doi.org/10.1063/5.0169712
Chemical Physics Software
TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 224801 (2023)
https://doi.org/10.1063/5.0179003
Polymers and Soft Matter
Shear banding in monodisperse polymer melt
J. Chem. Phys. 159, 224902 (2023)
https://doi.org/10.1063/5.0178170
Active motion of tangentially driven polymers in periodic array of obstacles
J. Chem. Phys. 159, 224903 (2023)
https://doi.org/10.1063/5.0180170
Correlation functions for confined wormlike chains
J. Chem. Phys. 159, 224904 (2023)
https://doi.org/10.1063/5.0181043
Correlation between fragility and surface glass transition temperature of polymers
In Special Collection:
Polymer Nanoconfinement
J. Chem. Phys. 159, 224905 (2023)
https://doi.org/10.1063/5.0183507
Recombination statistics of nonionic surfactant micelles at equilibrium
J. Chem. Phys. 159, 224906 (2023)
https://doi.org/10.1063/5.0175946
Complexes of photosensitive surfactant and fluorescent dye for light-induced manipulation of colloids
J. Chem. Phys. 159, 224907 (2023)
https://doi.org/10.1063/5.0174638
Biological Molecules and Networks
Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 225101 (2023)
https://doi.org/10.1063/5.0177437
