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State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
Chemical evolution in nitrogen shocked beyond the molecular stability limit
COMMUNICATIONS
Random organization and non-equilibrium hyperuniform fluids on a sphere
J. Chem. Phys. 159, 081101 (2023)
https://doi.org/10.1063/5.0165527
ARTICLES
Theoretical Methods and Algorithms
Persistent homology-based descriptor for machine-learning potential of amorphous structures
J. Chem. Phys. 159, 084101 (2023)
https://doi.org/10.1063/5.0159349
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 084102 (2023)
https://doi.org/10.1063/5.0153742
Resonance theory and quantum dynamics simulations of vibrational polariton chemistry
J. Chem. Phys. 159, 084104 (2023)
https://doi.org/10.1063/5.0159791
Stochastic simulation of hydrogen–oxygen auto-ignition at the microscale
J. Chem. Phys. 159, 084105 (2023)
https://doi.org/10.1063/5.0154560
Geometric approach to nonequilibrium hasty shortcuts
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 084106 (2023)
https://doi.org/10.1063/5.0157846
Symmetry-projected cluster mean-field theory applied to spin systems
J. Chem. Phys. 159, 084107 (2023)
https://doi.org/10.1063/5.0155765
Computing photoionization spectra in Gaussian basis sets
J. Chem. Phys. 159, 084109 (2023)
https://doi.org/10.1063/5.0160074
Dynamic coarse-graining of linear and non-linear systems: Mori–Zwanzig formalism and beyond
J. Chem. Phys. 159, 084110 (2023)
https://doi.org/10.1063/5.0165541
MLIP-3: Active learning on atomic environments with moment tensor potentials
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 159, 084112 (2023)
https://doi.org/10.1063/5.0155887
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
In Special Collection:
2023 JCP Emerging Investigators Special Collection
,
JCP Editors’ Choice 2023
J. Chem. Phys. 159, 084113 (2023)
https://doi.org/10.1063/5.0160024
Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm
J. Chem. Phys. 159, 084114 (2023)
https://doi.org/10.1063/5.0164326
Temperature activated chiral induced spin selectivity
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 084115 (2023)
https://doi.org/10.1063/5.0155854
Theory of singlet fission in carotenoid dimers
J. Chem. Phys. 159, 084116 (2023)
https://doi.org/10.1063/5.0155476
PANNA 2.0: Efficient neural network interatomic potentials and new architectures
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 159, 084117 (2023)
https://doi.org/10.1063/5.0158075
Advanced Experimental Techniques
Measurement principles for quantum spectroscopy of molecular materials with entangled photons
In Special Collection:
2023 JCP Emerging Investigators Special Collection
,
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 159, 084201 (2023)
https://doi.org/10.1063/5.0156598
Atoms, Molecules, and Clusters
Chiral-induced spin selectivity in photo-induced electron transfer: Investigating charge and spin dynamics in a master equation framework
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 084301 (2023)
https://doi.org/10.1063/5.0160149
The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction
J. Chem. Phys. 159, 084302 (2023)
https://doi.org/10.1063/5.0159509
Modulated super-Gaussian laser pulse to populate a dark rovibrational state of acetylene
J. Chem. Phys. 159, 084303 (2023)
https://doi.org/10.1063/5.0160526
Ultrafast control of laser-induced spin-dynamics scenarios on two-dimensional Ni3@C63H54 magnetic system
J. Chem. Phys. 159, 084304 (2023)
https://doi.org/10.1063/5.0158160
Liquids, Glasses, and Crystals
High temperature decomposition of polymeric carbon monoxide at pressures up to 120 GPa
J. Chem. Phys. 159, 084501 (2023)
https://doi.org/10.1063/5.0157907
Chemical evolution in nitrogen shocked beyond the molecular stability limit
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 084502 (2023)
https://doi.org/10.1063/5.0157238
Fast vs slow physical aging of a glass forming liquid
J. Chem. Phys. 159, 084504 (2023)
https://doi.org/10.1063/5.0167766
Materials, Surfaces, and Interfaces
Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 159, 084702 (2023)
https://doi.org/10.1063/5.0157573
Oxygen and moisture-induced healing of halide double perovskite surface defects
J. Chem. Phys. 159, 084703 (2023)
https://doi.org/10.1063/5.0154047
Diffusion in inhomogeneous fluids: Hard spheres to polymer coatings
J. Chem. Phys. 159, 084705 (2023)
https://doi.org/10.1063/5.0164257
Thermal evolution of LiCoO2 structure and Raman spectra below 400 °C
J. Chem. Phys. 159, 084706 (2023)
https://doi.org/10.1063/5.0164135
Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 084707 (2023)
https://doi.org/10.1063/5.0157615
The application of the SCAN density functional to color centers in diamond
J. Chem. Phys. 159, 084708 (2023)
https://doi.org/10.1063/5.0154319
Polymers and Soft Matter
Relaxational dynamics of the T-number conversion of virus capsids
J. Chem. Phys. 159, 084904 (2023)
https://doi.org/10.1063/5.0160822
Biological Molecules and Networks
Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
J. Chem. Phys. 159, 085101 (2023)
https://doi.org/10.1063/5.0158590
Neural potentials of proteins extrapolate beyond training data
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 085103 (2023)
https://doi.org/10.1063/5.0147240
