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Perturbation-adapted perturbation theory
J. Chem. Phys. 156, 011101 (2022)
https://doi.org/10.1063/5.0079853
ARTICLES
Theoretical Methods and Algorithms
Theory of vibrational polariton chemistry in the collective coupling regime
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 014101 (2022)
https://doi.org/10.1063/5.0074106
A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies
J. Chem. Phys. 156, 014102 (2022)
https://doi.org/10.1063/5.0071144
Facile equilibration of well-entangled semiflexible bead–spring polymer melts
J. Chem. Phys. 156, 014103 (2022)
https://doi.org/10.1063/5.0072386
Noble-gas compounds: A general procedure of bonding analysis
J. Chem. Phys. 156, 014104 (2022)
https://doi.org/10.1063/5.0077119
A symmetry-orientated divide-and-conquer method for crystal structure prediction
J. Chem. Phys. 156, 014105 (2022)
https://doi.org/10.1063/5.0074677
Reactive Monte Carlo simulations for charge regulation of colloidal particles
J. Chem. Phys. 156, 014108 (2022)
https://doi.org/10.1063/5.0077956
Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations
J. Chem. Phys. 156, 014111 (2022)
https://doi.org/10.1063/5.0076144
NNAIMQ: A neural network model for predicting QTAIM charges
J. Chem. Phys. 156, 014112 (2022)
https://doi.org/10.1063/5.0076896
Accurate scaling functions of the scaled Schrödinger equation
J. Chem. Phys. 156, 014113 (2022)
https://doi.org/10.1063/5.0077495
Superscalability of the random batch Ewald method
J. Chem. Phys. 156, 014114 (2022)
https://doi.org/10.1063/5.0073424
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
J. Chem. Phys. 156, 014115 (2022)
https://doi.org/10.1063/5.0072784
Thermodynamics of concentration vs flux control in chemical reaction networks
J. Chem. Phys. 156, 014116 (2022)
https://doi.org/10.1063/5.0076134
Advanced Experimental Techniques
Influence of bulky substituents on single-molecule SERS sensitivity
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 156, 014201 (2022)
https://doi.org/10.1063/5.0074840
Uniform supersonic flow sampling for detection by chirped-pulse rotational spectroscopy
J. Chem. Phys. 156, 014202 (2022)
https://doi.org/10.1063/5.0073527
Monitoring tautomerization of single hypericin molecules in a tunable optical λ/2 microcavity
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 156, 014203 (2022)
https://doi.org/10.1063/5.0078117
Atoms, Molecules, and Clusters
Infrared spectroscopic signature of a hydroperoxyalkyl radical (•QOOH)
J. Chem. Phys. 156, 014301 (2022)
https://doi.org/10.1063/5.0076505
Cryo infrared spectroscopy of N2 adsorption onto bimetallic rhodium–iron clusters in isolation
J. Chem. Phys. 156, 014302 (2022)
https://doi.org/10.1063/5.0075289
Liquids, Glasses, and Crystals
Electronic structure of the solvated benzene radical anion
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 156, 014501 (2022)
https://doi.org/10.1063/5.0076115
Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 014503 (2022)
https://doi.org/10.1063/5.0065668
Vapor deposition rate modifies anisotropic glassy structure of an anthracene-based organic semiconductor
J. Chem. Phys. 156, 014504 (2022)
https://doi.org/10.1063/5.0074092
On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system
J. Chem. Phys. 156, 014505 (2022)
https://doi.org/10.1063/5.0072175
Materials, Surfaces, and Interfaces
Zn-doped NiSe2@Ni(OH)2 nanocomposites as binder-free electrodes for asymmetric supercapacitors with impressive performance
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 014701 (2022)
https://doi.org/10.1063/5.0073304
Substitutional alkaline earth metals delay nonradiative charge recombination in CH3NH3PbI3 perovskite: A time-domain study
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 014702 (2022)
https://doi.org/10.1063/5.0077185
Interfacial studies on the effects of patterned anodes for guided lithium deposition in lithium metal batteries
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 156, 014703 (2022)
https://doi.org/10.1063/5.0073358
Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 156, 014704 (2022)
https://doi.org/10.1063/5.0054681
Interfacial water asymmetry at ideal electrochemical interfaces
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 156, 014705 (2022)
https://doi.org/10.1063/5.0076038
Density functional theory of alkali metals at the IL/graphene electrochemical interface
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 156, 014706 (2022)
https://doi.org/10.1063/5.0077449
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 156, 014707 (2022)
https://doi.org/10.1063/5.0074848
Chemical Physics Software
Integral equation models for solvent in macromolecular crystals
J. Chem. Phys. 156, 014801 (2022)
https://doi.org/10.1063/5.0070869
Polymers and Soft Matter
Geometric Brownian information engine: Upper bound of the achievable work under feedback control
J. Chem. Phys. 156, 014902 (2022)
https://doi.org/10.1063/5.0069582
Interaction potential for coarse-grained models of bottlebrush polymers
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 014903 (2022)
https://doi.org/10.1063/5.0076507
Modeling the cholesteric pitch of apolar cellulose nanocrystal suspensions using a chiral hard-bundle model
J. Chem. Phys. 156, 014904 (2022)
https://doi.org/10.1063/5.0076123
Biological Molecules and Networks
LETTERS TO THE EDITOR
Notes
Ground state chemical potential of parahydrogen clusters of size N = 21–40
J. Chem. Phys. 156, 016101 (2022)
https://doi.org/10.1063/5.0076389