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Solid-amorphous transition is related to the waterlike anomalies in a fluid without liquid–liquid phase transition
Departures from perfect isomorph behavior in Lennard-Jones fluids and solids
Thermally driven phase transition of halide perovskites revealed by big data-powered in situ electron microscopy
Size dependent electrocatalytic activities of h-BN for oxygen reduction reaction to water
Polarity-dependence of the nonlinear dielectric response in interfacial water
EDITORIALS
The nature of the chemical bond
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 158, 130401 (2023)
https://doi.org/10.1063/5.0148500
PERSPECTIVES
COMMUNICATIONS
The fatigue effects in red emissive CdSe based QLED operated around turn-on voltage
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 158, 131101 (2023)
https://doi.org/10.1063/5.0145471
ARTICLES
Theoretical Methods and Algorithms
Multicomponent wavefunction-in-DFT embedding for positronium molecules
J. Chem. Phys. 158, 134101 (2023)
https://doi.org/10.1063/5.0139813
Higher-order Rayleigh-quotient gradient effect on electron correlations
J. Chem. Phys. 158, 134102 (2023)
https://doi.org/10.1063/5.0143654
Model selection in atomistic simulation
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 134103 (2023)
https://doi.org/10.1063/5.0142248
Electronic transition dipole moments from time-independent excited-state density-functional tight-binding
In Special Collection:
Modern Semiempirical Electronic Structure Methods
J. Chem. Phys. 158, 134104 (2023)
https://doi.org/10.1063/5.0139023
Multi-site reaction dynamics through multi-fragment density matrix embedding
J. Chem. Phys. 158, 134105 (2023)
https://doi.org/10.1063/5.0142961
Predicting residue cooperativity during protein folding: A combined, molecular dynamics and unsupervised learning approach
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 134108 (2023)
https://doi.org/10.1063/5.0140113
Advanced Experimental Techniques
Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra
In Special Collection:
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 134201 (2023)
https://doi.org/10.1063/5.0138442
Atoms, Molecules, and Clusters
Variational theory of angulons and their rotational spectroscopy
J. Chem. Phys. 158, 134301 (2023)
https://doi.org/10.1063/5.0135893
Full-dimensional quantum mechanical study of three-body recombination for cold 4He–4He–20Ne system
J. Chem. Phys. 158, 134302 (2023)
https://doi.org/10.1063/5.0144619
Photoelectron spectroscopy and dissociative photoionization of fulminic acid, HCNO
J. Chem. Phys. 158, 134303 (2023)
https://doi.org/10.1063/5.0142194
X-ray induced electron and ion fragmentation dynamics in IBr
J. Chem. Phys. 158, 134304 (2023)
https://doi.org/10.1063/5.0145215
Photoionization of the water molecule with XCHEM
J. Chem. Phys. 158, 134305 (2023)
https://doi.org/10.1063/5.0139738
Water-assisted electron capture exceeds photorecombination in biological conditions
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 134306 (2023)
https://doi.org/10.1063/5.0138975
Magnetic dipole and quadrupole transitions in the ν2 + ν3 vibrational band of carbon dioxide
J. Chem. Phys. 158, 134307 (2023)
https://doi.org/10.1063/5.0144201
Liquids, Glasses, and Crystals
Solid-amorphous transition is related to the waterlike anomalies in a fluid without liquid–liquid phase transition
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 134501 (2023)
https://doi.org/10.1063/5.0144868
Departures from perfect isomorph behavior in Lennard-Jones fluids and solids
In Special Collection:
JCP Editors’ Choice 2023
J. Chem. Phys. 158, 134502 (2023)
https://doi.org/10.1063/5.0143651
Transport properties in liquids from first-principles: The case of liquid water and liquid argon
J. Chem. Phys. 158, 134503 (2023)
https://doi.org/10.1063/5.0144353
Revisiting the melting curve of H2O by Brillouin spectroscopy to 54 GPa
J. Chem. Phys. 158, 134504 (2023)
https://doi.org/10.1063/5.0137943
A comprehensive modeling approach for polymorph selection in Lennard-Jones crystallization
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 134505 (2023)
https://doi.org/10.1063/5.0139476
Simulating a flexible water model as rigid: Best practices and lessons learned
J. Chem. Phys. 158, 134506 (2023)
https://doi.org/10.1063/5.0143836
Quantification of anion and cation uptake in ice Ih crystals
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 134507 (2023)
https://doi.org/10.1063/5.0141057
Molecular modeling and simulation of aqueous solutions of alkali nitrates
J. Chem. Phys. 158, 134508 (2023)
https://doi.org/10.1063/5.0141331
Improving the prediction of glassy dynamics by pinpointing the local cage
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 158, 134512 (2023)
https://doi.org/10.1063/5.0144822
Materials, Surfaces, and Interfaces
Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts
In Special Collection:
High Performance Computing in Chemical Physics
J. Chem. Phys. 158, 134701 (2023)
https://doi.org/10.1063/5.0145586
Magneto-responsive optics in a chiral crystal with thermally triggered reversible phase transitions between chiral space groups
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 158, 134702 (2023)
https://doi.org/10.1063/5.0141641
The kinetics of the PuO2 to Pu2O3 conversion
J. Chem. Phys. 158, 134703 (2023)
https://doi.org/10.1063/5.0145400
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 158, 134704 (2023)
https://doi.org/10.1063/5.0143891
Thermally driven phase transition of halide perovskites revealed by big data-powered in situ electron microscopy
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 158, 134705 (2023)
https://doi.org/10.1063/5.0144196
Dual passivation effects of ionic liquids enable efficient and stable perovskite solar cells
J. Chem. Phys. 158, 134706 (2023)
https://doi.org/10.1063/5.0139669
Reorganization energy in a polybromide ionic liquid measured by scanning electrochemical cell microscopy
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 134707 (2023)
https://doi.org/10.1063/5.0143018
Classical nucleation of vapor between hydrophobic plates
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 134708 (2023)
https://doi.org/10.1063/5.0140736
Tunable resonance Raman scattering of quantum dots in a nonlinear excitation regime
J. Chem. Phys. 158, 134709 (2023)
https://doi.org/10.1063/5.0140321
IrO2 as a promising support to boost oxygen reduction reaction on Pt in acid under high temperature conditions
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 134710 (2023)
https://doi.org/10.1063/5.0145416
A pressure-induced high-pressure metallic GeTe phase
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 134711 (2023)
https://doi.org/10.1063/5.0143506
Linearly polarized emission from CdSe/CdS core-in-rod nanostructures: Effects of core position
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 158, 134712 (2023)
https://doi.org/10.1063/5.0144869
Size dependent electrocatalytic activities of h-BN for oxygen reduction reaction to water
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
,
JCP Editors’ Choice 2023
J. Chem. Phys. 158, 134713 (2023)
https://doi.org/10.1063/5.0142527
Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 134714 (2023)
https://doi.org/10.1063/5.0138267
Polarity-dependence of the nonlinear dielectric response in interfacial water
J. Chem. Phys. 158, 134716 (2023)
https://doi.org/10.1063/5.0142483
Water adsorption on lead dioxide from ab initio molecular dynamics simulations
J. Chem. Phys. 158, 134718 (2023)
https://doi.org/10.1063/5.0143220
Raman spectroscopy study of CdS nanorods and strain induced by the adsorption of 4-mercaptobenzoic acid
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 158, 134719 (2023)
https://doi.org/10.1063/5.0142702
Computational and experimental studies on band alignment of ZnO/InxGa2−xO3/GaN heterojunctions
J. Chem. Phys. 158, 134720 (2023)
https://doi.org/10.1063/5.0134277
Self-ejection of salts and other foulants from superhydrophobic surfaces to enable sustainable anti-fouling
In Special Collection:
Chemical Physics of Controlled Wettability and Super Surfaces
J. Chem. Phys. 158, 134721 (2023)
https://doi.org/10.1063/5.0142428
Supraparticles for naked-eye H2 indication and monitoring: Improving performance by variation of the catalyst nanoparticles
In Special Collection:
In situ and Operando Characterization
J. Chem. Phys. 158, 134722 (2023)
https://doi.org/10.1063/5.0135130
Chemical Physics Software
Toward an efficient implementation of internally contracted coupled-cluster methods
J. Chem. Phys. 158, 134801 (2023)
https://doi.org/10.1063/5.0143214
Biological Molecules and Networks
Sequence-dependent model of allosteric communication
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 135101 (2023)
https://doi.org/10.1063/5.0139848
LETTERS TO THE EDITOR
Notes
Transferability of vibrational spectroscopic map from TIP4P to TIP4P-like water models
J. Chem. Phys. 158, 136101 (2023)
https://doi.org/10.1063/5.0146084
Errata
Publisher’s Note: “Hemoglycin visible fluorescence induced by x rays” [J. Chem. Phys. 158, 114901 (2023)]
J. Chem. Phys. 158, 139902 (2023)
https://doi.org/10.1063/5.0151288
