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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states
COMMUNICATIONS
Exciton–photocarrier interference in mixed lead-halide-perovskite nanocrystals
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 160, 221101 (2024)
https://doi.org/10.1063/5.0203982
SOFTWARE
SCINE—Software for chemical interaction networks
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 222501 (2024)
https://doi.org/10.1063/5.0206974
ARTICLES
Theoretical Methods and Algorithms
Ground states of planar dipolar rotor chains with recurrent neural networks
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 160, 224103 (2024)
https://doi.org/10.1063/5.0205466
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
In Special Collection:
JCP and CPR Editors’ Choice 2024
,
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 224104 (2024)
https://doi.org/10.1063/5.0211276
Irreducible Cartesian tensor decomposition: A computational approach
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 224105 (2024)
https://doi.org/10.1063/5.0208846
A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states
J. Chem. Phys. 160, 224106 (2024)
https://doi.org/10.1063/5.0210897
Advanced Experimental Techniques
Inductive detection of temperature-induced magnetization dynamics of molecular spin systems
J. Chem. Phys. 160, 224201 (2024)
https://doi.org/10.1063/5.0211936
Atoms, Molecules, and Clusters
Charge-symmetric and -asymmetric fragmentation dynamics of argon dimers in slow Ar8+–Ar2 collisions
J. Chem. Phys. 160, 224304 (2024)
https://doi.org/10.1063/5.0209104
The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
In Special Collection:
Prediction Challenge: Cyclobutanone Photochemistry
J. Chem. Phys. 160, 224305 (2024)
https://doi.org/10.1063/5.0203462
Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He
J. Chem. Phys. 160, 224306 (2024)
https://doi.org/10.1063/5.0207912
Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)
J. Chem. Phys. 160, 224307 (2024)
https://doi.org/10.1063/5.0207127
Vibrational energy relaxation in shock-heated CO/N2/Ar mixtures
J. Chem. Phys. 160, 224308 (2024)
https://doi.org/10.1063/5.0212823
A high-level ab initio study of the photodissociation of acetaldehyde
J. Chem. Phys. 160, 224309 (2024)
https://doi.org/10.1063/5.0207362
Liquids, Glasses, and Crystals
Glassy dynamics in a liquid of anisotropic molecules: Bifurcation of relaxation spectrum
J. Chem. Phys. 160, 224501 (2024)
https://doi.org/10.1063/5.0210699
Measuring line tension: Thermodynamic integration during detachment of a molecular dynamics droplet
J. Chem. Phys. 160, 224502 (2024)
https://doi.org/10.1063/5.0201973
Thermodynamic properties of quasi-one-dimensional fluids
J. Chem. Phys. 160, 224504 (2024)
https://doi.org/10.1063/5.0207758
Materials, Surfaces, and Interfaces
Metal-support spin orders: Crucial effect on electrocatalytic oxygen reduction
J. Chem. Phys. 160, 224702 (2024)
https://doi.org/10.1063/5.0207891
Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets
J. Chem. Phys. 160, 224703 (2024)
https://doi.org/10.1063/5.0211705
Insights into the mechanisms of optical cavity-modified ground-state chemical reactions
J. Chem. Phys. 160, 224704 (2024)
https://doi.org/10.1063/5.0200410
Exploring surface properties and premelting in crystals
J. Chem. Phys. 160, 224705 (2024)
https://doi.org/10.1063/5.0210127
Polymers and Soft Matter
Heterogeneous nucleation and growth of sessile chemically active droplets
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 224901 (2024)
https://doi.org/10.1063/5.0207761
Adsorption characteristics of Janus tadpole polymers
J. Chem. Phys. 160, 224902 (2024)
https://doi.org/10.1063/5.0213433
A comparative study of polyethylene oxide (PEO) using different coarse-graining methods
J. Chem. Phys. 160, 224904 (2024)
https://doi.org/10.1063/5.0203496
