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A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics
Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics
Dissociation temperature of gas hydrates through isenthalpic–isobaric molecular dynamics simulations
Microscopic mechanism of water-assisted diffusional phase transitions in inorganic metal halide perovskites
PERSPECTIVES
Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 170901 (2024)
https://doi.org/10.1063/5.0235875
REVIEWS
Application of graph neural network in computational heterogeneous catalysis
J. Chem. Phys. 161, 171001 (2024)
https://doi.org/10.1063/5.0227821
COMMUNICATIONS
A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 171101 (2024)
https://doi.org/10.1063/5.0232871
ARTICLES
Theoretical Methods and Algorithms
Transfer learning for accurate description of atomic transport in Al–Cu melts
J. Chem. Phys. 161, 174101 (2024)
https://doi.org/10.1063/5.0222355
Ab initio calculations of molecular double Auger decay rates
J. Chem. Phys. 161, 174102 (2024)
https://doi.org/10.1063/5.0225485
Orbital entanglement and the double d-shell effect in binary transition metal molecules
J. Chem. Phys. 161, 174103 (2024)
https://doi.org/10.1063/5.0232316
A simple approach to rotationally invariant machine learning of a vector quantity
J. Chem. Phys. 161, 174104 (2024)
https://doi.org/10.1063/5.0230176
Comparing parameterized and self-consistent approaches to ab initio cavity quantum electrodynamics for electronic strong coupling
In Special Collection:
Polaritonics for Next Generation Materials
J. Chem. Phys. 161, 174105 (2024)
https://doi.org/10.1063/5.0230565
Control of probability flow in Markov chain Monte Carlo—Nonreversibility and lifting
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 174107 (2024)
https://doi.org/10.1063/5.0233858
Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures
J. Chem. Phys. 161, 174110 (2024)
https://doi.org/10.1063/5.0230195
Ultrastrong coupling limit to quantum mean force Gibbs state for anharmonic environment
J. Chem. Phys. 161, 174111 (2024)
https://doi.org/10.1063/5.0223734
One- and two-photon excitation dynamics using semiclassical electron force field model
J. Chem. Phys. 161, 174112 (2024)
https://doi.org/10.1063/5.0230185
Interatomic Coulombic electron capture beyond the virtual photon approximation
J. Chem. Phys. 161, 174113 (2024)
https://doi.org/10.1063/5.0227540
Spectral density modulation and universal Markovian closure of fermionic environments
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 174114 (2024)
https://doi.org/10.1063/5.0226723
Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics
J. Chem. Phys. 161, 174115 (2024)
https://doi.org/10.1063/5.0226871
Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories
In Special Collection:
Molecular Dynamics, Methods and Applications 60 Years after Rahman
J. Chem. Phys. 161, 174116 (2024)
https://doi.org/10.1063/5.0231711
The contribution of methyl groups to electron spin decoherence of nitroxides in glassy matrices
J. Chem. Phys. 161, 174119 (2024)
https://doi.org/10.1063/5.0240801
Advanced Experimental Techniques
Lifetime mapping using femtosecond time-resolved photoemission electron microscopy
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 161, 174201 (2024)
https://doi.org/10.1063/5.0232059
Time-resolved heterodyne-detected electronic sum frequency generation (TR-HD-ESFG) spectroscopy: A new approach to explore interfacial dynamics
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174202 (2024)
https://doi.org/10.1063/5.0235176
Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 161, 174203 (2024)
https://doi.org/10.1063/5.0226236
Atoms, Molecules, and Clusters
Proton quantal delocalization and H/D translocations in (MeOH)nH+ (n = 2, 3)
J. Chem. Phys. 161, 174303 (2024)
https://doi.org/10.1063/5.0234264
Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde
J. Chem. Phys. 161, 174304 (2024)
https://doi.org/10.1063/5.0225208
Vibronic coherent quantum beat in four-layer platinum carbonyl cluster
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174305 (2024)
https://doi.org/10.1063/5.0231100
Dual structural fluxionality in the copper borozene complex Cu3B8−: A two-layered molecular rotor
J. Chem. Phys. 161, 174306 (2024)
https://doi.org/10.1063/5.0232564
Liquids, Glasses, and Crystals
Reparameterization of the mW model to accurately predict the experimental phase diagram of methane hydrate
J. Chem. Phys. 161, 174504 (2024)
https://doi.org/10.1063/5.0228522
Dissociation temperature of gas hydrates through isenthalpic–isobaric molecular dynamics simulations
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 161, 174505 (2024)
https://doi.org/10.1063/5.0234866
Materials, Surfaces, and Interfaces
Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations
J. Chem. Phys. 161, 174702 (2024)
https://doi.org/10.1063/5.0226238
Microscopic mechanism of water-assisted diffusional phase transitions in inorganic metal halide perovskites
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 174705 (2024)
https://doi.org/10.1063/5.0220702
Temperature-dependent vibrational energy relaxation of hydrogen-bonded and free OD groups at the air–water interface
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174706 (2024)
https://doi.org/10.1063/5.0231310
Impact of electrolyte on the structure and orientation of water at air/water–polyethylene glycol polymer interface
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174708 (2024)
https://doi.org/10.1063/5.0231332
On the mechanism for work function change of gold electrodes by ultrathin polyethyleneimine (PEI) films: Effect of molecular order
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174709 (2024)
https://doi.org/10.1063/5.0234654
Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 174710 (2024)
https://doi.org/10.1063/5.0231391
Polymers and Soft Matter
Biological Molecules and Networks
Statistics of protein electrostatics
J. Chem. Phys. 161, 175101 (2024)
https://doi.org/10.1063/5.0229619
