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Density-functional theory vs density-functional fits
Density matrices of seniority-zero geminal wavefunctions
A local mode study of ring puckering effects in the infrared spectra of cyclopentane
Imaging dynamic exciton interactions and coupling in transition metal dichalcogenides
Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II
Melting points of water models: Current situation
EDITORIALS
Computational materials discovery
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 156, 210401 (2022)
https://doi.org/10.1063/5.0096008
PERSPECTIVES
COMMUNICATIONS
Bonding properties of molecular cerium oxides tuned by the 4f-block from ab initio perspective
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 211101 (2022)
https://doi.org/10.1063/5.0090214
ARTICLES
Theoretical Methods and Algorithms
Density-functional theory vs density-functional fits
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 214101 (2022)
https://doi.org/10.1063/5.0091198
Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions
J. Chem. Phys. 156, 214102 (2022)
https://doi.org/10.1063/5.0092611
Transition orbital projection approach for excited state tracking
J. Chem. Phys. 156, 214104 (2022)
https://doi.org/10.1063/5.0081207
Quantum thermal transport beyond second order with the reaction coordinate mapping
J. Chem. Phys. 156, 214107 (2022)
https://doi.org/10.1063/5.0091133
Core–hole delocalization for modeling x-ray spectroscopies: A cautionary tale
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 214109 (2022)
https://doi.org/10.1063/5.0088195
Density matrices of seniority-zero geminal wavefunctions
In Special Collection:
2022 JCP Emerging Investigators Special Collection
,
JCP Editors' Choice 2022
J. Chem. Phys. 156, 214110 (2022)
https://doi.org/10.1063/5.0088602
Effective single component description of steady state structures of passive particles in an active bath
J. Chem. Phys. 156, 214112 (2022)
https://doi.org/10.1063/5.0088259
Atoms, Molecules, and Clusters
CH4, an ab initio story of an archetypal species
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 214303 (2022)
https://doi.org/10.1063/5.0088788
Correlated rotational excitations in NO–CO inelastic collisions
J. Chem. Phys. 156, 214304 (2022)
https://doi.org/10.1063/5.0092561
A local mode study of ring puckering effects in the infrared spectra of cyclopentane
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 214305 (2022)
https://doi.org/10.1063/5.0095010
Liquids, Glasses, and Crystals
Transport properties of n-ethylene glycol aqueous solutions with focus on triethylene glycol–water
J. Chem. Phys. 156, 214501 (2022)
https://doi.org/10.1063/5.0091902
Structural origin of excitations in a colloidal glass-former
J. Chem. Phys. 156, 214502 (2022)
https://doi.org/10.1063/5.0088500
Ephemeral ice-like local environments in classical rigid models of liquid water
J. Chem. Phys. 156, 214503 (2022)
https://doi.org/10.1063/5.0088599
Composition-dependent sign inversion of the Soret coefficient of SiO2 in binary borosilicate melts
J. Chem. Phys. 156, 214504 (2022)
https://doi.org/10.1063/5.0090939
Conductivity prediction model for ionic liquids using machine learning
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 214505 (2022)
https://doi.org/10.1063/5.0089568
Materials, Surfaces, and Interfaces
Non-Markovian vibrational relaxation dynamics at surfaces
J. Chem. Phys. 156, 214702 (2022)
https://doi.org/10.1063/5.0092836
Imaging dynamic exciton interactions and coupling in transition metal dichalcogenides
In Special Collection:
Low-Dimensional Materials for Quantum Information Science
,
JCP Editors' Choice 2022
J. Chem. Phys. 156, 214704 (2022)
https://doi.org/10.1063/5.0087544
Kinetic Monte Carlo modeling of oxide thin film growth
J. Chem. Phys. 156, 214705 (2022)
https://doi.org/10.1063/5.0089043
Polymers and Soft Matter
Slow dynamics and time–composition superposition in gels of cellulose nanocrystals
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 214901 (2022)
https://doi.org/10.1063/5.0085660
Effect of succinonitrile on ion transport in PEO-based lithium-ion battery electrolytes
J. Chem. Phys. 156, 214903 (2022)
https://doi.org/10.1063/5.0087824
Quantitative imaging and modeling of colloidal gelation in the coagulant dipping process
In Special Collection:
Colloidal Gels
J. Chem. Phys. 156, 214905 (2022)
https://doi.org/10.1063/5.0097297
Modified Poisson–Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions
J. Chem. Phys. 156, 214906 (2022)
https://doi.org/10.1063/5.0092273
Direct imaging of contacts and forces in colloidal gels
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 214907 (2022)
https://doi.org/10.1063/5.0089276
Biological Molecules and Networks
Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
,
JCP Editors' Choice 2022
J. Chem. Phys. 156, 215101 (2022)
https://doi.org/10.1063/5.0091005
LETTERS TO THE EDITOR
Notes
Melting points of water models: Current situation
In Special Collection:
Fluids Meet Solids
J. Chem. Phys. 156, 216101 (2022)
https://doi.org/10.1063/5.0093815
