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Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
A deep potential model with long-range electrostatic interactions
Memory in the relaxation of a polymer density modulation
PERSPECTIVES
The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 120901 (2022)
https://doi.org/10.1063/5.0086275
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 120902 (2022)
https://doi.org/10.1063/5.0083251
COMMUNICATIONS
Ultrafast vibrational excitation transfer on resonant antenna lattices revealed by two-dimensional infrared spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 121101 (2022)
https://doi.org/10.1063/5.0082161
ARTICLES
Theoretical Methods and Algorithms
H2O inside the fullerene C60: Inelastic neutron scattering spectrum from rigorous quantum calculations
J. Chem. Phys. 156, 124101 (2022)
https://doi.org/10.1063/5.0086842
Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra
J. Chem. Phys. 156, 124102 (2022)
https://doi.org/10.1063/5.0087359
UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations
J. Chem. Phys. 156, 124103 (2022)
https://doi.org/10.1063/5.0081285
First-order phase transition in a two dimensional BM3 model
J. Chem. Phys. 156, 124105 (2022)
https://doi.org/10.1063/5.0088323
A deep potential model with long-range electrostatic interactions
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 124107 (2022)
https://doi.org/10.1063/5.0083669
Two-dimensional vibronic spectroscopy with semiclassical thermofield dynamics
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 124108 (2022)
https://doi.org/10.1063/5.0083868
Simulation of absorption spectra of molecular aggregates: A hierarchy of stochastic pure state approach
J. Chem. Phys. 156, 124109 (2022)
https://doi.org/10.1063/5.0078435
Semi-empirical quantum optics for mid-infrared molecular nanophotonics
In Special Collection:
Advances in Modeling Plasmonic Systems
J. Chem. Phys. 156, 124110 (2022)
https://doi.org/10.1063/5.0075894
Excited states of chlorophyll a and b in solution by time-dependent density functional theory
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 124111 (2022)
https://doi.org/10.1063/5.0083395
Atoms, Molecules, and Clusters
Halogen bonding and rotational disorder in chlorine clathrate hydrate cages
J. Chem. Phys. 156, 124302 (2022)
https://doi.org/10.1063/5.0082604
Chlorine dioxide: An exception that proves the rules of localized chemical bonding
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 124303 (2022)
https://doi.org/10.1063/5.0084739
Spectroscopic characterization of the a3Π state of aluminum monofluoride
J. Chem. Phys. 156, 124306 (2022)
https://doi.org/10.1063/5.0082601
A variable time step self-consistent mean field DSMC model for three-dimensional environments
J. Chem. Phys. 156, 124309 (2022)
https://doi.org/10.1063/5.0083033
Liquids, Glasses, and Crystals
Intrinsic viscuit probability distribution functions for transport coefficients of liquids and solids
J. Chem. Phys. 156, 124501 (2022)
https://doi.org/10.1063/5.0083228
Ruthenium hydrides encapsulated in sol–gel glasses exhibit new ultrafast vibrational dynamics
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 124502 (2022)
https://doi.org/10.1063/5.0082752
Camel back shaped Kirkwood–Buff integrals
J. Chem. Phys. 156, 124503 (2022)
https://doi.org/10.1063/5.0084520
Two-step nucleation in confined geometry: Phase diagram of finite particles on a lattice gas model
J. Chem. Phys. 156, 124504 (2022)
https://doi.org/10.1063/5.0073043
Materials, Surfaces, and Interfaces
Gas–liquid transition of van der Waals fluid confined in fluctuating nano-space
J. Chem. Phys. 156, 124701 (2022)
https://doi.org/10.1063/5.0073560
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 156, 124704 (2022)
https://doi.org/10.1063/5.0087031
Distance-dependent resonance energy transfer in alkyl-terminated Si nanocrystal solids
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 124705 (2022)
https://doi.org/10.1063/5.0079571
Omnidirectional exciton diffusion in quasi-2D hybrid organic–inorganic perovskites
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 124706 (2022)
https://doi.org/10.1063/5.0076131
Chemical Physics Software
AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 124801 (2022)
https://doi.org/10.1063/5.0084833
Polymers and Soft Matter
Reversible to irreversible transitions for cyclically driven particles on periodic obstacle arrays
In Special Collection:
Memory Formation
J. Chem. Phys. 156, 124901 (2022)
https://doi.org/10.1063/5.0087916
Memory in the relaxation of a polymer density modulation
In Special Collection:
Memory Formation
J. Chem. Phys. 156, 124902 (2022)
https://doi.org/10.1063/5.0084602
Reversible cross-linking facilitates the formation of critical nucleus in binary polymer blends
J. Chem. Phys. 156, 124903 (2022)
https://doi.org/10.1063/5.0086136
Biological Molecules and Networks
Vibrational and vibronic coherences in the energy transfer process of light-harvesting complex II revealed by two-dimensional electronic spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 125101 (2022)
https://doi.org/10.1063/5.0082280
Assessing models of force-dependent unbinding rates via infrequent metadynamics
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 125102 (2022)
https://doi.org/10.1063/5.0081078
LETTERS TO THE EDITOR
Notes
Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models
J. Chem. Phys. 156, 126101 (2022)
https://doi.org/10.1063/5.0079003
