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Fourier–Matsubara series expansion for imaginary–time correlation functions
J. Chem. Phys. 160, 181102 (2024)
https://doi.org/10.1063/5.0211814
ARTICLES
Theoretical Methods and Algorithms
Current density functional framework for spin–orbit coupling: Extension to periodic systems
J. Chem. Phys. 160, 184101 (2024)
https://doi.org/10.1063/5.0209704
Ab initio dispersion potentials based on physics-based functional forms with machine learning
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 184103 (2024)
https://doi.org/10.1063/5.0204064
Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum–classical approach based on Langevin dynamics and the hierarchical equations of motion
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 184106 (2024)
https://doi.org/10.1063/5.0204307
Understanding the cavity Born–Oppenheimer approximation
J. Chem. Phys. 160, 184107 (2024)
https://doi.org/10.1063/5.0197248
Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 184108 (2024)
https://doi.org/10.1063/5.0212798
From Liouville to Landauer: Electron transport and the bath assumptions made along the way
J. Chem. Phys. 160, 184109 (2024)
https://doi.org/10.1063/5.0201430
ℏ4 quantum corrections to semiclassical transmission probabilities
J. Chem. Phys. 160, 184110 (2024)
https://doi.org/10.1063/5.0211675
MolDStruct: Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics
Ibrahim Dawod; Sebastian Cardoch; Tomas André; Emiliano De Santis; Juncheng E; Adrian P. Mancuso; Carl Caleman; Nicusor Timneanu
J. Chem. Phys. 160, 184112 (2024)
https://doi.org/10.1063/5.0197225
Transient simulation of the electrical hysteresis in a metal/polymer/metal nanostructure
J. Chem. Phys. 160, 184113 (2024)
https://doi.org/10.1063/5.0204156
Uncertainties of predictions from temperature replica exchange simulations
J. Chem. Phys. 160, 184116 (2024)
https://doi.org/10.1063/5.0204992
Quantification of chirality based on electric toroidal monopole
J. Chem. Phys. 160, 184117 (2024)
https://doi.org/10.1063/5.0204254
Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 184118 (2024)
https://doi.org/10.1063/5.0202748
Dielectric response of metal–organic frameworks as a function of confined guest species investigated by molecular dynamics simulations
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 184119 (2024)
https://doi.org/10.1063/5.0203820
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes
J. Chem. Phys. 160, 184302 (2024)
https://doi.org/10.1063/5.0204612
CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest–host potential and quantum spectra computations
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 184304 (2024)
https://doi.org/10.1063/5.0210866
Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): Temperature effects and O-vacancy formation
Mauricio Mocelim; Mylena N. Santos; Albert F. B. Bittencourt; Tuanan C. Lourenço; Juarez L. F. Da Silva
J. Chem. Phys. 160, 184305 (2024)
https://doi.org/10.1063/5.0196840
Quantum study of the photodissociation in full-dimensional neural network potential energy surfaces
J. Chem. Phys. 160, 184307 (2024)
https://doi.org/10.1063/5.0206895
Ab initio spectroscopy and thermochemistry of the platinum hydride ions, PtH+ and PtH−
J. Chem. Phys. 160, 184309 (2024)
https://doi.org/10.1063/5.0207505
Liquids, Glasses, and Crystals
The water bimodal inherent structure and the liquid–liquid transition as proposed by the experimental density data
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 184501 (2024)
https://doi.org/10.1063/5.0203540
Flash melting amorphous ice
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 184502 (2024)
https://doi.org/10.1063/5.0202948
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes
J. Chem. Phys. 160, 184503 (2024)
https://doi.org/10.1063/5.0197041
Transferable local density-dependent friction in tert-butanol/water mixtures
J. Chem. Phys. 160, 184504 (2024)
https://doi.org/10.1063/5.0205020
Development of a ReaxFF reactive force field for ternary phosphate-based bioactive glasses
J. Chem. Phys. 160, 184505 (2024)
https://doi.org/10.1063/5.0204589
Reversal of crystallization in cryoprotected samples by laser editing
J. Chem. Phys. 160, 184506 (2024)
https://doi.org/10.1063/5.0206117
Materials, Surfaces, and Interfaces
Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 184701 (2024)
https://doi.org/10.1063/5.0203165
First-principles studies on the process of electron transfer between hydrophobic liquids and water
J. Chem. Phys. 160, 184702 (2024)
https://doi.org/10.1063/5.0204146
Simulation of interlayer coupling for electroactive covalent organic framework design
In Special Collection:
Porous Solids for Energy Applications
Tanner M. Leo; Megan Robbins; Alana Sullivan; Henry Thornes; Garrett Fitzsimmons; Alyssa Goodey; Tim Kowalczyk
J. Chem. Phys. 160, 184704 (2024)
https://doi.org/10.1063/5.0206246
Anisotropic materials with abnormal Poisson’s ratios and acoustic velocities
J. Chem. Phys. 160, 184705 (2024)
https://doi.org/10.1063/5.0205445
Effect of pH and salt on the protonation state of fatty aniline investigated by sum-frequency vibrational spectroscopy
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 160, 184707 (2024)
https://doi.org/10.1063/5.0204559
Giant impurity effect on anomalous Hall effect of Mn3Sn
Rikizo Yano; Shunya Kihara; Masayasu Yoneda; Huyen Thi Ngoc Vu; Hiroyuki Suto; Naoyuki Katayama; Takeo Yamaguchi; Makoto Kuwahara; Michi-To Suzuki; Koh Saitoh; Satoshi Kashiwaya
J. Chem. Phys. 160, 184708 (2024)
https://doi.org/10.1063/5.0195211
Influence of image forces on charge–dipole interaction in two-layered systems
J. Chem. Phys. 160, 184710 (2024)
https://doi.org/10.1063/5.0208114
Polymers and Soft Matter
Diffusion, viscosity, and linear rheology of valence-limited disordered fluids
J. Chem. Phys. 160, 184901 (2024)
https://doi.org/10.1063/5.0209151
Translocation of two-dimensional active polymers through nanopores using Langevin dynamics simulations
J. Chem. Phys. 160, 184902 (2024)
https://doi.org/10.1063/5.0204321
Biological Molecules and Networks
Spectroscopic analysis of the sum-frequency response of the carbon–hydrogen stretching modes in collagen type I
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
Yryx Y. Luna Palacios; Salile Khandani; Evan P. Garcia; Anabel Chen; Siyang Wang; Khokan Roy; David Knez; Do A. Kim; Israel Rocha-Mendoza; Eric O. Potma
J. Chem. Phys. 160, 185101 (2024)
https://doi.org/10.1063/5.0205685
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