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A “moment-conserving” reformulation of GW theory
Path separation of dissipation-corrected targeted molecular dynamics simulations of protein–ligand unbinding
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86
Ensuring thermodynamic consistency with invertible coarse-graining
Multidimensional infrared diffusion-ordered spectroscopy in depletion mode distinguishes protein amyloids and monomers
The Aharonov–Anandan phase and geometric double-quantum excitation in strongly coupled nuclear spin pairs
Dynamics of an excitation-transfer trimer: Interference, coherence, Berry’s phase development, and vibrational control of non-adiabaticity
Ion filling of a one-dimensional nanofluidic channel in the interaction confinement regime
Spin–lattice relaxation time in water/graphene-oxide dispersion
Issues
COMMUNICATIONS
Fractionation factors reveal hidden frustration in an ancient allosteric module
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 121101 (2023)
https://doi.org/10.1063/5.0139510
Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 121102 (2023)
https://doi.org/10.1063/5.0143307
TUTORIALS
ARTICLES
Theoretical Methods and Algorithms
A “moment-conserving” reformulation of GW theory
In Special Collection:
JCP Editors’ Choice 2023
J. Chem. Phys. 158, 124102 (2023)
https://doi.org/10.1063/5.0143291
The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials
Emanuel Hupf; Florian Kleemiss; Tobias Borrmann; Rumpa Pal; Joanna M. Krzeszczakowska; Magdalena Woińska; Dylan Jayatilaka; Alessandro Genoni; Simon Grabowsky
J. Chem. Phys. 158, 124103 (2023)
https://doi.org/10.1063/5.0138312
The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 124104 (2023)
https://doi.org/10.1063/5.0139516
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
In Special Collection:
Modern Semiempirical Electronic Structure Methods
Enrique M. Cabaleiro-Lago; Berta Fernández; Roberto Rodríguez-Fernández; Jesús Rodríguez-Otero; Saulo A. Vázquez
J. Chem. Phys. 158, 124105 (2023)
https://doi.org/10.1063/5.0140668
Path separation of dissipation-corrected targeted molecular dynamics simulations of protein–ligand unbinding
In Special Collection:
JCP Editors’ Choice 2023
J. Chem. Phys. 158, 124106 (2023)
https://doi.org/10.1063/5.0138761
Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 124107 (2023)
https://doi.org/10.1063/5.0137122
Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 124109 (2023)
https://doi.org/10.1063/5.0142109
Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 124110 (2023)
https://doi.org/10.1063/5.0139281
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 124111 (2023)
https://doi.org/10.1063/5.0137838
Stochastic transitions: Paths over higher energy barriers can dominate in the early stages
J. Chem. Phys. 158, 124114 (2023)
https://doi.org/10.1063/5.0135880
Is the impact sensitivity of RDX polymorph dependent?
J. Chem. Phys. 158, 124115 (2023)
https://doi.org/10.1063/5.0145259
Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions
J. Chem. Phys. 158, 124116 (2023)
https://doi.org/10.1063/5.0140912
Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response
Michael Woodcox; Avik Mahata; Aaron Hagerstrom; Angela Stelson; Chris Muzny; Ravishankar Sundararaman; Kathleen Schwarz
J. Chem. Phys. 158, 124122 (2023)
https://doi.org/10.1063/5.0143425
Molecular vibrations in the presence of velocity-dependent forces
J. Chem. Phys. 158, 124124 (2023)
https://doi.org/10.1063/5.0139684
Novel tungsten nitride crystal providing nanochannels for hydrogen removal and recycling in PFMs
J. Chem. Phys. 158, 124125 (2023)
https://doi.org/10.1063/5.0145342
Ensuring thermodynamic consistency with invertible coarse-graining
J. Chem. Phys. 158, 124126 (2023)
https://doi.org/10.1063/5.0141888
Predicting allosteric sites using fast conformational sampling as guided by coarse-grained normal modes
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 124127 (2023)
https://doi.org/10.1063/5.0141630
Advanced Experimental Techniques
Thermodynamic properties study of polyoxometalate Na7[H2PV14O42]
J. Chem. Phys. 158, 124201 (2023)
https://doi.org/10.1063/5.0141103
Multidimensional infrared diffusion-ordered spectroscopy in depletion mode distinguishes protein amyloids and monomers

In Special Collection:
JCP Editors’ Choice 2023
,
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 124202 (2023)
https://doi.org/10.1063/5.0140132
The Aharonov–Anandan phase and geometric double-quantum excitation in strongly coupled nuclear spin pairs
J. Chem. Phys. 158, 124204 (2023)
https://doi.org/10.1063/5.0138146
Atoms, Molecules, and Clusters
Homogeneous water nucleation in argon, nitrogen, and nitrous oxide as carrier gases
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 124301 (2023)
https://doi.org/10.1063/5.0138794
Visualizing and comparing quantum interference in the π-system and σ-system of organic molecules
J. Chem. Phys. 158, 124305 (2023)
https://doi.org/10.1063/5.0141577
Dynamics of an excitation-transfer trimer: Interference, coherence, Berry’s phase development, and vibrational control of non-adiabaticity
In Special Collection:
JCP Editors’ Choice 2023
,
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 124307 (2023)
https://doi.org/10.1063/5.0139174
Orientation and dynamics of water molecules in beryl
J. Chem. Phys. 158, 124308 (2023)
https://doi.org/10.1063/5.0131510
On the nature of the Schottky anomaly in endohedral water
J. Chem. Phys. 158, 124310 (2023)
https://doi.org/10.1063/5.0148882
Shell effects on the dielectric properties of core–shell quantum dots
J. Chem. Phys. 158, 124311 (2023)
https://doi.org/10.1063/5.0135931
Liquids, Glasses, and Crystals
On the challenge of sampling multiple nucleation pathways: A case study of heterogeneous ice nucleation on FCC (211) surface
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 124501 (2023)
https://doi.org/10.1063/5.0144712
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 124503 (2023)
https://doi.org/10.1063/5.0140814
The water cavitation line as predicted by the TIP4P/2005 model
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 124504 (2023)
https://doi.org/10.1063/5.0139470
Materials, Surfaces, and Interfaces
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 124701 (2023)
https://doi.org/10.1063/5.0139010
Theoretical study on the magnetic properties of cathode materials in the lithium–ion battery
J. Chem. Phys. 158, 124702 (2023)
https://doi.org/10.1063/5.0137972
Ion filling of a one-dimensional nanofluidic channel in the interaction confinement regime

In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 124703 (2023)
https://doi.org/10.1063/5.0142110
Kinetic study on heterogeneous nucleation and incubation period during chemical vapor deposition
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
Kohei Shima; Yuhei Otaka; Noboru Sato; Yuichi Funato; Yasuyuki Fukushima; Takeshi Momose; Yukihiro Shimogaki
J. Chem. Phys. 158, 124704 (2023)
https://doi.org/10.1063/5.0133157
The surface states of transition metal X-ides under electrocatalytic conditions
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 124705 (2023)
https://doi.org/10.1063/5.0147123
Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 124706 (2023)
https://doi.org/10.1063/5.0136005
Suppression of crystallization in saline drop evaporation on pinning-free surfaces
In Special Collection:
Chemical Physics of Controlled Wettability and Super Surfaces
J. Chem. Phys. 158, 124708 (2023)
https://doi.org/10.1063/5.0139448
Spin–lattice relaxation time in water/graphene-oxide dispersion
J. Chem. Phys. 158, 124709 (2023)
https://doi.org/10.1063/5.0134708
Chemical Physics Software
Automatic differentiation for orbital-free density functional theory
J. Chem. Phys. 158, 124801 (2023)
https://doi.org/10.1063/5.0138429
Polymers and Soft Matter
Effect of surfactants on the elasticity of the liquid–liquid interface
J. Chem. Phys. 158, 124901 (2023)
https://doi.org/10.1063/5.0138733
Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel
In Special Collection:
Colloidal Gels
J. Chem. Phys. 158, 124902 (2023)
https://doi.org/10.1063/5.0137851
Inertial effects on rectification and diffusion of active Brownian particles in an asymmetric channel
J. Chem. Phys. 158, 124903 (2023)
https://doi.org/10.1063/5.0141696
Machine learning of an implicit solvent for dynamic Monte Carlo simulations
J. Chem. Phys. 158, 124904 (2023)
https://doi.org/10.1063/5.0116618
Biological Molecules and Networks
Allosteric communication in the gating mechanism for controlled protein degradation by the bacterial ClpP peptidase
In Special Collection:
New Views of Allostery
Ashan Dayananda; T. S. Hayden Dennison; Hewafonsekage Yasan Y. Fonseka; Mohammad S. Avestan; Qi Wang; Riina Tehver; George Stan
J. Chem. Phys. 158, 125101 (2023)
https://doi.org/10.1063/5.0139184
The quaternary question: Determining allostery in spastin through dynamics classification learning and bioinformatics
In Special Collection:
New Views of Allostery
Maria S. Kelly; Amanda C. Macke; Shehani Kahawatte; Jacob E. Stump; Abigail R. Miller; Ruxandra I. Dima
J. Chem. Phys. 158, 125102 (2023)
https://doi.org/10.1063/5.0139273
Interaction at a distance: Xenon migration in Mb
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 125103 (2023)
https://doi.org/10.1063/5.0124502
LETTERS TO THE EDITOR
Notes
Scaling of the non-phononic spectrum of two-dimensional glasses
J. Chem. Phys. 158, 126101 (2023)
https://doi.org/10.1063/5.0139596
Errata
Erratum: “Rotating 3He droplets” [J. Chem. Phys. 152, 184111 (2020)]
J. Chem. Phys. 158, 129901 (2023)
https://doi.org/10.1063/5.0147643
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.