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Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations
GPAW: An open Python package for electronic structure calculations
Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics
Fundamental detectability of Raman scattering: A unified diagrammatic approach
Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8
Hyperfine and Zeeman interactions in ultracold collisions of molecular hydrogen with atomic lithium
Experimental upper bounds for resonance-enhanced entangled two-photon absorption cross section of indocyanine green
Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials
Identification of local structures in water from supercooled to ambient conditions
Tracer dynamics in polymer networks: Generalized Langevin description
PERSPECTIVES
Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations
In Special Collection:
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 160, 090901 (2024)
https://doi.org/10.1063/5.0190779
REVIEWS
Emerging experimental methods to study the thermodynamics of biomolecular condensate formation
J. Chem. Phys. 160, 091001 (2024)
https://doi.org/10.1063/5.0190160
COMMUNICATIONS
Quantifying the thickness of WTe2 using atomic-resolution STEM simulations and supervised machine learning
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 091101 (2024)
https://doi.org/10.1063/5.0188928
Learning Markovian dynamics with spectral maps
J. Chem. Phys. 160, 091102 (2024)
https://doi.org/10.1063/5.0189241
SOFTWARE
Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 160, 092501 (2024)
https://doi.org/10.1063/5.0188613
CMaize: Simplifying inter-package modularity from the build up
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 092502 (2024)
https://doi.org/10.1063/5.0196384
GPAW: An open Python package for electronic structure calculations
J. Chem. Phys. 160, 092503 (2024)
https://doi.org/10.1063/5.0182685
ARTICLES
Theoretical Methods and Algorithms
GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 094101 (2024)
https://doi.org/10.1063/5.0198056
Coherent x-ray spontaneous emission spectroscopy of conical intersections
J. Chem. Phys. 160, 094102 (2024)
https://doi.org/10.1063/5.0180976
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling
J. Chem. Phys. 160, 094103 (2024)
https://doi.org/10.1063/5.0194486
A slow feature analysis approach for the optimization of collective variables
J. Chem. Phys. 160, 094104 (2024)
https://doi.org/10.1063/5.0191014
Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics
J. Chem. Phys. 160, 094105 (2024)
https://doi.org/10.1063/5.0190034
Machine-learning accelerated structure search for ligand-protected clusters
J. Chem. Phys. 160, 094106 (2024)
https://doi.org/10.1063/5.0180529
On the nature of two-photon transitions for a collection of molecules in a Fabry–Perot cavity
J. Chem. Phys. 160, 094107 (2024)
https://doi.org/10.1063/5.0180910
Dynamics of a strongly coupled quantum heat engine—Computing bath observables from the hierarchy of pure states
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 160, 094108 (2024)
https://doi.org/10.1063/5.0192075
Avoiding matrix exponentials for large transition rate matrices
J. Chem. Phys. 160, 094109 (2024)
https://doi.org/10.1063/5.0190527
Fundamental detectability of Raman scattering: A unified diagrammatic approach
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 160, 094110 (2024)
https://doi.org/10.1063/5.0197977
Cavity-modified molecular dipole switching dynamics
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 160, 094111 (2024)
https://doi.org/10.1063/5.0188471
The approximate coupled-cluster methods CC2 and CC3 in a finite magnetic field
J. Chem. Phys. 160, 094112 (2024)
https://doi.org/10.1063/5.0189350
Connecting microscopic and mesoscopic mechanics in model structural glasses
J. Chem. Phys. 160, 094113 (2024)
https://doi.org/10.1063/5.0195445
Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 094115 (2024)
https://doi.org/10.1063/5.0190807
First-principles study of high-pressure structural phase transition and superconductivity of YBeH8
J. Chem. Phys. 160, 094116 (2024)
https://doi.org/10.1063/5.0195828
A reactive molecular dynamics model for uranium/hydrogen containing systems
J. Chem. Phys. 160, 094117 (2024)
https://doi.org/10.1063/5.0183610
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Low barriers to internal rotation in the microwave spectrum of 2,5-dimethylfluorobenzene
J. Chem. Phys. 160, 094302 (2024)
https://doi.org/10.1063/5.0185005
Matrix-formation dynamics dictate methyl nitrite conformer abundance
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 094303 (2024)
https://doi.org/10.1063/5.0188433
Hyperfine and Zeeman interactions in ultracold collisions of molecular hydrogen with atomic lithium
J. Chem. Phys. 160, 094304 (2024)
https://doi.org/10.1063/5.0193148
Experimental upper bounds for resonance-enhanced entangled two-photon absorption cross section of indocyanine green
In Special Collection:
2024 JCP Emerging Investigators Special Collection
,
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 160, 094305 (2024)
https://doi.org/10.1063/5.0193311
First detection and absolute transition frequencies in the (3–0) band of D2
J. Chem. Phys. 160, 094306 (2024)
https://doi.org/10.1063/5.0196903
Fragmentation of water clusters formed in helium nanodroplets by charge transfer and Penning ionization
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 160, 094308 (2024)
https://doi.org/10.1063/5.0194098
Electron impact partial ionization cross sections: R-carvone, 2-butanol, imidazole, and 2-nitroimidazole
J. Chem. Phys. 160, 094310 (2024)
https://doi.org/10.1063/5.0193517
Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups
J. Chem. Phys. 160, 094311 (2024)
https://doi.org/10.1063/5.0192331
Liquids, Glasses, and Crystals
Heterogeneous ice nucleation of salt solution in porous media
J. Chem. Phys. 160, 094501 (2024)
https://doi.org/10.1063/5.0190862
Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 094502 (2024)
https://doi.org/10.1063/5.0189555
Vapor–liquid equilibrium and thermodynamic properties of saturated argon and krypton from Monte Carlo simulations using ab initio potentials
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 160, 094503 (2024)
https://doi.org/10.1063/5.0196466
Identification of local structures in water from supercooled to ambient conditions
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 094504 (2024)
https://doi.org/10.1063/5.0188764
Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics
J. Chem. Phys. 160, 094505 (2024)
https://doi.org/10.1063/5.0193566
Viscoelastic relaxation and topological fluctuations in glass-forming liquids
J. Chem. Phys. 160, 094506 (2024)
https://doi.org/10.1063/5.0189938
Phase transitions of choline dihydrogen phosphate: A vibrational spectroscopy and periodic DFT study
J. Chem. Phys. 160, 094507 (2024)
https://doi.org/10.1063/5.0189049
Materials, Surfaces, and Interfaces
Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets
J. Chem. Phys. 160, 094701 (2024)
https://doi.org/10.1063/5.0188104
A molecular dynamics study on the boundary between homogeneous and heterogeneous nucleation
J. Chem. Phys. 160, 094702 (2024)
https://doi.org/10.1063/5.0192069
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 094703 (2024)
https://doi.org/10.1063/5.0189569
Electric fields near undulating dielectric membranes
J. Chem. Phys. 160, 094704 (2024)
https://doi.org/10.1063/5.0185570
Computational screening of silver-based single-atom alloys catalysts for CO2 reduction
J. Chem. Phys. 160, 094706 (2024)
https://doi.org/10.1063/5.0192055
S.O.S: Shape, orientation, and size tune solvation in electrocatalysis
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 094707 (2024)
https://doi.org/10.1063/5.0186925
Photosensitization of TiO2 electrodes immobilized with chiral plasmonic Au nanocolloids by circularly polarized light irradiation
In Special Collection:
Chirality of Plasmonic Structures and Materials
J. Chem. Phys. 160, 094709 (2024)
https://doi.org/10.1063/5.0192366
ReaxFF molecular dynamics simulations of methane clathrate combustion
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 094710 (2024)
https://doi.org/10.1063/5.0189469
Revealing the reason for enhanced CZTSSe device performance after Ag heavily doped into absorber surface
J. Chem. Phys. 160, 094711 (2024)
https://doi.org/10.1063/5.0195439
Tailoring photocatalytic water splitting activity of boron–thiophene polymer through pore size engineering
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 094712 (2024)
https://doi.org/10.1063/5.0197992
Polymers and Soft Matter
Tracer dynamics in polymer networks: Generalized Langevin description
J. Chem. Phys. 160, 094901 (2024)
https://doi.org/10.1063/5.0189166
Research on molecular dynamics and electrical properties of high heat-resistant epoxy resins
J. Chem. Phys. 160, 094902 (2024)
https://doi.org/10.1063/5.0197089
Biaxial nematic order in fundamental measure theory
J. Chem. Phys. 160, 094903 (2024)
https://doi.org/10.1063/5.0188117
Biological Molecules and Networks
LETTERS TO THE EDITOR
Notes
Foreword to the Special Issue Chiral Induced Spin Selectivity
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 160, 096101 (2024)
https://doi.org/10.1063/5.0202379
