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Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo
NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase
EDITORIALS
From atom-precise nanoclusters to superatom materials
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 156, 170401 (2022)
https://doi.org/10.1063/5.0095770
COMMUNICATIONS
Complex analysis of divergent perturbation theory at finite temperature
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 171101 (2022)
https://doi.org/10.1063/5.0091442
Strong increase of correlations in liquid glycerol observed by nonlinear dielectric techniques
J. Chem. Phys. 156, 171102 (2022)
https://doi.org/10.1063/5.0093235
ARTICLES
Theoretical Methods and Algorithms
Basis-set correction for coupled-cluster estimation of dipole moments
J. Chem. Phys. 156, 174101 (2022)
https://doi.org/10.1063/5.0087794
Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)
J. Chem. Phys. 156, 174103 (2022)
https://doi.org/10.1063/5.0085082
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 174105 (2022)
https://doi.org/10.1063/5.0087386
Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 174107 (2022)
https://doi.org/10.1063/5.0087299
Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework
J. Chem. Phys. 156, 174108 (2022)
https://doi.org/10.1063/5.0087012
Independent trajectory mixed quantum-classical approaches based on the exact factorization
J. Chem. Phys. 156, 174109 (2022)
https://doi.org/10.1063/5.0084493
Resonantly enhanced polariton wave mixing and parametric instability in a Floquet medium
In Special Collection:
Advances in Modeling Plasmonic Systems
J. Chem. Phys. 156, 174110 (2022)
https://doi.org/10.1063/5.0091718
Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo
J. Chem. Phys. 156, 174111 (2022)
https://doi.org/10.1063/5.0087047
Imaginary-time hierarchical equations of motion for thermodynamic variables
J. Chem. Phys. 156, 174112 (2022)
https://doi.org/10.1063/5.0091468
Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?
J. Chem. Phys. 156, 174113 (2022)
https://doi.org/10.1063/5.0086554
Nucleic acid folding simulations using a physics-based atomistic free energy model
J. Chem. Phys. 156, 174114 (2022)
https://doi.org/10.1063/5.0086304
Nonadiabatic instanton rate theory beyond the golden-rule limit
J. Chem. Phys. 156, 174115 (2022)
https://doi.org/10.1063/5.0088518
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution
J. Chem. Phys. 156, 174116 (2022)
https://doi.org/10.1063/5.0086058
Advanced Experimental Techniques
Observation of a four-spin solid effect
J. Chem. Phys. 156, 174201 (2022)
https://doi.org/10.1063/5.0091663
Atoms, Molecules, and Clusters
Does the composition in PtGe clusters play any role in fighting CO poisoning?
J. Chem. Phys. 156, 174301 (2022)
https://doi.org/10.1063/5.0089179
Intramolecular hydrogen bonding analysis
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 174302 (2022)
https://doi.org/10.1063/5.0090648
Dimerization dynamics of carboxylic acids in helium nanodroplets
J. Chem. Phys. 156, 174304 (2022)
https://doi.org/10.1063/5.0087957
Liquids, Glasses, and Crystals
Materials, Surfaces, and Interfaces
Electronic transport properties of a single biphenyl molecule anchored on Au(111)with sulfur, selenium, and tellurium atoms
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 174701 (2022)
https://doi.org/10.1063/5.0076759
Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model
J. Chem. Phys. 156, 174702 (2022)
https://doi.org/10.1063/5.0087683
Managing photoinduced electron transfer in AgInS2–CdS heterostructures
In Special Collection:
Photophysics in Emerging Photovoltaics
J. Chem. Phys. 156, 174703 (2022)
https://doi.org/10.1063/5.0090875
Chemical Physics Software
NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 174801 (2022)
https://doi.org/10.1063/5.0089436
Polymers and Soft Matter
Molecular rotors to probe the local viscosity of a polymer glass
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 174901 (2022)
https://doi.org/10.1063/5.0087572
Conformation-related excited-state charge transfer/separation of donor-π-acceptor chromophores
In Special Collection:
Photophysics in Emerging Photovoltaics
J. Chem. Phys. 156, 174902 (2022)
https://doi.org/10.1063/5.0092880
Effects of local order parameter dependent transport coefficient in diblock copolymers under applied electric fields
In Special Collection:
Memory Formation
J. Chem. Phys. 156, 174903 (2022)
https://doi.org/10.1063/5.0089797
Biological Molecules and Networks
Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces
J. Chem. Phys. 156, 175101 (2022)
https://doi.org/10.1063/5.0085141
LETTERS TO THE EDITOR
Errata
Erratum: “Phase behavior of binary hard-sphere mixtures: Free volume theory including reservoir hard-core interactions” [J. Chem. Phys. 154, 074902 (2021)]
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 156, 179903 (2022)
https://doi.org/10.1063/5.0096236
