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Characterizing protein–surface and protein–nanoparticle conjugates: Activity, binding, and structure
Wavefunction embedding for molecular polaritons
Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models
Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide
Structure of molten NaCl and the decay of the pair-correlations
Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics
Extended Wertheim theory predicts the anomalous chain length distributions of divalent patchy particles under extreme confinement
Conformational dynamics modulating electron transfer
Issues
PERSPECTIVES
On the nature of the chemical bond in valence bond theory
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 157, 090901 (2022)
https://doi.org/10.1063/5.0095953
Characterizing protein–surface and protein–nanoparticle conjugates: Activity, binding, and structure
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 157, 090902 (2022)
https://doi.org/10.1063/5.0101406
ARTICLES
Theoretical Methods and Algorithms
Wavefunction embedding for molecular polaritons
In Special Collection:
JCP Editors' Choice 2022
,
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 157, 094101 (2022)
https://doi.org/10.1063/5.0095552
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 157, 094102 (2022)
https://doi.org/10.1063/5.0095443
Electron transfer of functionalized quinones in acetonitrile
J. Chem. Phys. 157, 094103 (2022)
https://doi.org/10.1063/5.0102238
Near-exact nuclear gradients of complete active space self-consistent field wave functions
J. Chem. Phys. 157, 094104 (2022)
https://doi.org/10.1063/5.0085515
The chemical Langevin equation for biochemical systems in dynamic environments
J. Chem. Phys. 157, 094105 (2022)
https://doi.org/10.1063/5.0095840
Gelation, clustering, and crowding in the electrical double layer of ionic liquids
J. Chem. Phys. 157, 094106 (2022)
https://doi.org/10.1063/5.0097055
Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models
In Special Collection:
Photophysics in Emerging Photovoltaics
J. Chem. Phys. 157, 094108 (2022)
https://doi.org/10.1063/5.0104729
What is the optimal mGGA exchange functional for solids?
J. Chem. Phys. 157, 094110 (2022)
https://doi.org/10.1063/5.0098787
Variational vs perturbative relativistic energies for small and light atomic and molecular systems
J. Chem. Phys. 157, 094113 (2022)
https://doi.org/10.1063/5.0105355
Chemical reaction thresholds according to classical-limit quantum dynamics
J. Chem. Phys. 157, 094114 (2022)
https://doi.org/10.1063/5.0101311
Augmented transition path theory for sequences of events
J. Chem. Phys. 157, 094115 (2022)
https://doi.org/10.1063/5.0098587
Systematic control of collective variables learned from variational autoencoders
J. Chem. Phys. 157, 094116 (2022)
https://doi.org/10.1063/5.0105120
Atoms, Molecules, and Clusters
Hydrogen bond arrangements in (H2O)20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis
J. Chem. Phys. 157, 094301 (2022)
https://doi.org/10.1063/5.0095335
Theoretical study on L–H+–L with identical donors: Short strong hydrogen bond or not?
J. Chem. Phys. 157, 094302 (2022)
https://doi.org/10.1063/5.0103228
Liquids, Glasses, and Crystals
Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide
Giovanni Romanelli; Carla Andreani; Laura Fazi; Arthur Ishteev; Kamilla Konstantinova; Enrico Preziosi; Roberto Senesi; Aldo Di Carlo
J. Chem. Phys. 157, 094501 (2022)
https://doi.org/10.1063/5.0104917
Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII
In Special Collection:
Fluids Meet Solids
J. Chem. Phys. 157, 094502 (2022)
https://doi.org/10.1063/5.0111189
Structure of molten NaCl and the decay of the pair-correlations
J. Chem. Phys. 157, 094504 (2022)
https://doi.org/10.1063/5.0107620
Materials, Surfaces, and Interfaces
A theory for the stabilization of polar crystal surfaces by a liquid environment
In Special Collection:
Fluids Meet Solids
J. Chem. Phys. 157, 094701 (2022)
https://doi.org/10.1063/5.0097531
Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics
J. Chem. Phys. 157, 094702 (2022)
https://doi.org/10.1063/5.0100678
Assessing the effect of a liquid water layer on the adsorption of hydrate anti-agglomerants using molecular simulations
In Special Collection:
Fluids Meet Solids
Stephan Mohr; Rémi Pétuya; Juan Sarria; Nirupam Purkayastha; Scot Bodnar; Jonathan Wylde; Ioannis N. Tsimpanogiannis
J. Chem. Phys. 157, 094703 (2022)
https://doi.org/10.1063/5.0100260
On the choice of shape and size for truncated cluster-based x-ray spectral simulations of 2D materials
J. Chem. Phys. 157, 094704 (2022)
https://doi.org/10.1063/5.0100175
Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK
In Special Collection:
Fluids Meet Solids
Luke Langford; Nicholas Winner; Andrea Hwang; Haley Williams; Lorenzo Vergari; Raluca O. Scarlat; Mark Asta
J. Chem. Phys. 157, 094705 (2022)
https://doi.org/10.1063/5.0097697
Simulation of surfactant adsorption at liquid–liquid interface: What we may expect from soft-core models?
J. Chem. Phys. 157, 094706 (2022)
https://doi.org/10.1063/5.0087363
Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces
In Special Collection:
Fluids Meet Solids
Philip Loche; Laura Scalfi; Mustakim Ali Amu; Otto Schullian; Douwe J. Bonthuis; Benjamin Rotenberg; Roland R. Netz
J. Chem. Phys. 157, 094707 (2022)
https://doi.org/10.1063/5.0101509
Individual adsorption of low volatility pheromones: Amphiphilic molecules on a clean water–air interface
J. Chem. Phys. 157, 094708 (2022)
https://doi.org/10.1063/5.0110264
Stability of oxidized states of freestanding and ceria-supported PtOx particles
J. Chem. Phys. 157, 094709 (2022)
https://doi.org/10.1063/5.0099927
Polymers and Soft Matter
Confinement free energy for a polymer chain: Corrections to scaling
J. Chem. Phys. 157, 094902 (2022)
https://doi.org/10.1063/5.0105142
Extended Wertheim theory predicts the anomalous chain length distributions of divalent patchy particles under extreme confinement
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 157, 094903 (2022)
https://doi.org/10.1063/5.0098882
Importance of feature construction in machine learning for phase transitions
J. Chem. Phys. 157, 094904 (2022)
https://doi.org/10.1063/5.0102187
Biological Molecules and Networks
Time-correlation functions for odd Langevin systems
Kento Yasuda; Kenta Ishimoto; Akira Kobayashi; Li-Shing Lin; Isamu Sou; Yuto Hosaka; Shigeyuki Komura
J. Chem. Phys. 157, 095101 (2022)
https://doi.org/10.1063/5.0095969
Conformational dynamics modulating electron transfer
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 157, 095102 (2022)
https://doi.org/10.1063/5.0102707
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.