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Time-dependent surface-enhanced Raman scattering: A theoretical approach
Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes
Incorporation strategy for organic dyes into gold nanoparticle supercrystals
Metal–water interface formation: Thermodynamics from ab initio molecular dynamics simulations
Quantifying carrier density in monolayer MoS2 by optical spectroscopy
Design and simulation of a wireframe DNA origami nanoactuator
COMMUNICATIONS
Anisotropic growth of Au–Ag heteronanostructures through plasmon-induced reduction
In Special Collection:
Plasmon-mediated Nonlinear Optics and Dynamics
J. Chem. Phys. 161, 041101 (2024)
https://doi.org/10.1063/5.0216586
SOFTWARE
cclib 2.0: An updated architecture for interoperable computational chemistry
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 161, 042501 (2024)
https://doi.org/10.1063/5.0216778
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 161, 042502 (2024)
https://doi.org/10.1063/5.0217688
GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 161, 042503 (2024)
https://doi.org/10.1063/5.0216776
ARTICLES
Theoretical Methods and Algorithms
Time-dependent surface-enhanced Raman scattering: A theoretical approach
In Special Collection:
Plasmon-mediated Nonlinear Optics and Dynamics
,
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 161, 044103 (2024)
https://doi.org/10.1063/5.0214564
Revisiting kinetic Monte Carlo algorithms for time-dependent processes: From open-loop control to feedback control
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 044104 (2024)
https://doi.org/10.1063/5.0217316
Quantum decoherence dynamics in stochastically fluctuating environments
J. Chem. Phys. 161, 044106 (2024)
https://doi.org/10.1063/5.0217863
Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron
J. Chem. Phys. 161, 044108 (2024)
https://doi.org/10.1063/5.0200850
Event horizon kinetic Monte Carlo
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 044109 (2024)
https://doi.org/10.1063/5.0220945
Searching for the maximal packing fraction of hard disks confined by a circular cavity through replica exchange/event-chain Monte Carlo
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 044110 (2024)
https://doi.org/10.1063/5.0219006
More considerations about the symmetry of the stress tensor of fluids
J. Chem. Phys. 161, 044112 (2024)
https://doi.org/10.1063/5.0210717
Estimating metastable thermodynamic properties by isochoric extrapolation from stable states
J. Chem. Phys. 161, 044113 (2024)
https://doi.org/10.1063/5.0220207
A new parameterization of the DFT/CIS method with applications to core-level spectroscopy
J. Chem. Phys. 161, 044114 (2024)
https://doi.org/10.1063/5.0220535
Extension of the lattice-based aggregation-volume-bias Monte Carlo approach to molecular crystals: Quantitative calculations on the thermodynamic stability of the urea polymorphs
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 044115 (2024)
https://doi.org/10.1063/5.0220812
Wigner kernels: Body-ordered equivariant machine learning without a basis
J. Chem. Phys. 161, 044116 (2024)
https://doi.org/10.1063/5.0208746
Mixed quantum–classical modeling of exciton–phonon scattering in solids: Application to optical linewidths of monolayer MoS2
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 044117 (2024)
https://doi.org/10.1063/5.0218973
Potential energy curves for F2, Cl2, and Br2 with the i-DMFT method
J. Chem. Phys. 161, 044118 (2024)
https://doi.org/10.1063/5.0220836
Molecular structure refinement based on residual dipolar couplings using magnetic-field rotational sampling
J. Chem. Phys. 161, 044122 (2024)
https://doi.org/10.1063/5.0203153
Advanced Experimental Techniques
Evaluation of the shadowgraph method for the determination of mutual and thermal diffusivities
J. Chem. Phys. 161, 044201 (2024)
https://doi.org/10.1063/5.0218362
Atoms, Molecules, and Clusters
The role of intersystem crossing in the reactive collision of S+(4S) with H2
J. Chem. Phys. 161, 044302 (2024)
https://doi.org/10.1063/5.0214447
ClSO and ClSO2 photochemistry: Implications for the Venusian atmosphere
J. Chem. Phys. 161, 044303 (2024)
https://doi.org/10.1063/5.0218751
Photodissociation spectra of single trapped CaOH+ molecular ions
J. Chem. Phys. 161, 044304 (2024)
https://doi.org/10.1063/5.0217685
Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K
J. Chem. Phys. 161, 044305 (2024)
https://doi.org/10.1063/5.0216305
Predissociation-based measurements of bond dissociation energies: US2, OUS, and USe
J. Chem. Phys. 161, 044306 (2024)
https://doi.org/10.1063/5.0220813
Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?
J. Chem. Phys. 161, 044309 (2024)
https://doi.org/10.1063/5.0212632
Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule
J. Chem. Phys. 161, 044311 (2024)
https://doi.org/10.1063/5.0219029
On the dipole moment distribution of rigid symmetric rotors
J. Chem. Phys. 161, 044312 (2024)
https://doi.org/10.1063/5.0217110
Structure and fragmentation of doubly ionized HNCS
J. Chem. Phys. 161, 044313 (2024)
https://doi.org/10.1063/5.0215722
Liquids, Glasses, and Crystals
Two liquid states of distinguishable helium-4: The existence of another non-superfluid frozen by heating
J. Chem. Phys. 161, 044501 (2024)
https://doi.org/10.1063/5.0213674
Crystallization and the liquid–liquid critical point in nonbonded modified-WAC models
J. Chem. Phys. 161, 044503 (2024)
https://doi.org/10.1063/5.0215601
Nanoclustering in non-ideal ethanol/heptane solutions alters solvation dynamics
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 161, 044507 (2024)
https://doi.org/10.1063/5.0216746
Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 044508 (2024)
https://doi.org/10.1063/5.0219098
The thermodynamic effects of solute on void nucleation in Mg alloys
J. Chem. Phys. 161, 044509 (2024)
https://doi.org/10.1063/5.0196513
Materials, Surfaces, and Interfaces
Raman spectroscopy and photoluminescence study of PN junction p-graphene/n-GaAs
J. Chem. Phys. 161, 044701 (2024)
https://doi.org/10.1063/5.0211838
Incorporation strategy for organic dyes into gold nanoparticle supercrystals
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 161, 044702 (2024)
https://doi.org/10.1063/5.0209021
Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method
In Special Collection:
Plasmon-mediated Nonlinear Optics and Dynamics
J. Chem. Phys. 161, 044703 (2024)
https://doi.org/10.1063/5.0216887
Metal–water interface formation: Thermodynamics from ab initio molecular dynamics simulations
In Special Collection:
2024 JCP Emerging Investigators Special Collection
,
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 161, 044705 (2024)
https://doi.org/10.1063/5.0220576
Quantifying carrier density in monolayer MoS2 by optical spectroscopy
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 161, 044706 (2024)
https://doi.org/10.1063/5.0213720
Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity
In Special Collection:
Plasmon-mediated Nonlinear Optics and Dynamics
J. Chem. Phys. 161, 044707 (2024)
https://doi.org/10.1063/5.0216464
Polymers and Soft Matter
Equilibration of linear polyethylene melts with pre-defined molecular weight distributions employing united atom Monte Carlo simulations
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 044901 (2024)
https://doi.org/10.1063/5.0219728
Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems
J. Chem. Phys. 161, 044902 (2024)
https://doi.org/10.1063/5.0215923
Biological Molecules and Networks
Design and simulation of a wireframe DNA origami nanoactuator
J. Chem. Phys. 161, 045101 (2024)
https://doi.org/10.1063/5.0214313
Unraveling the role of physicochemical differences in predicting protein–protein interactions
In Special Collection:
Machine Learning for Biomolecular Modeling
J. Chem. Phys. 161, 045102 (2024)
https://doi.org/10.1063/5.0219501
LETTERS TO THE EDITOR
Notes
MMC: A Monte Carlo laboratory
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 046102 (2024)
https://doi.org/10.1063/5.0220121
