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SOFTWARE
STORMM: Structure and topology replica molecular mechanics for chemical simulations
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 161, 032501 (2024)
https://doi.org/10.1063/5.0211032
ARTICLES
Theoretical Methods and Algorithms
A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules
J. Chem. Phys. 161, 034101 (2024)
https://doi.org/10.1063/5.0207091
Quantum gate control of polar molecules with machine learning
J. Chem. Phys. 161, 034102 (2024)
https://doi.org/10.1063/5.0216013
PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 161, 034103 (2024)
https://doi.org/10.1063/5.0219851
Stochastically accelerated perturbative triples correction in coupled cluster calculations
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 034104 (2024)
https://doi.org/10.1063/5.0220730
Ultrafast photochemistry and electron diffraction for cyclobutanone in the S2 state: Surface hopping with time-dependent density functional theory
In Special Collection:
Prediction Challenge: Cyclobutanone Photochemistry
J. Chem. Phys. 161, 034105 (2024)
https://doi.org/10.1063/5.0203679
Localized surface plasmon energy dissipation in bimetallic core–shell nanostructures
J. Chem. Phys. 161, 034106 (2024)
https://doi.org/10.1063/5.0204144
Voltage mapping in subcellular nanodomains using electro-diffusion modeling
J. Chem. Phys. 161, 034108 (2024)
https://doi.org/10.1063/5.0215900
Screened optimally tuned range separated hybrid functional for solvated low bandgap molecular systems
J. Chem. Phys. 161, 034109 (2024)
https://doi.org/10.1063/5.0213688
Plasmon-mediated dynamics and lasing of nanoemitters enhanced by dispersing nanorings
In Special Collection:
Plasmon-mediated Nonlinear Optics and Dynamics
J. Chem. Phys. 161, 034110 (2024)
https://doi.org/10.1063/5.0209350
Theory for proton-coupled energy transfer
J. Chem. Phys. 161, 034113 (2024)
https://doi.org/10.1063/5.0217546
Efficient spatial separation for chiral molecules via optically induced forces
J. Chem. Phys. 161, 034115 (2024)
https://doi.org/10.1063/5.0207903
Advanced Experimental Techniques
Identification of the conductivity type of single-walled carbon nanotubes via dual-modulation dielectric force microscopy
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 161, 034201 (2024)
https://doi.org/10.1063/5.0205512
Shedding light on evolution of Raman line shape with probing laser power: Light-induced perturbation in electron–phonon coupling
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 161, 034202 (2024)
https://doi.org/10.1063/5.0189327
Atoms, Molecules, and Clusters
Toward a numerically efficient description of bulk-solvated anionic states
J. Chem. Phys. 161, 034301 (2024)
https://doi.org/10.1063/5.0203247
Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction
J. Chem. Phys. 161, 034304 (2024)
https://doi.org/10.1063/5.0216562
Relaxation dynamics of higher excited states of perylene-substituted perylene bisimide derivatives
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 161, 034308 (2024)
https://doi.org/10.1063/5.0205882
The x-ray absorption spectrum of the tert-butyl radical: An experimental and computational investigation
J. Chem. Phys. 161, 034309 (2024)
https://doi.org/10.1063/5.0216364
Liquids, Glasses, and Crystals
Binary phase behavior of select organosulfur compounds in supercritical carbon dioxide: A Monte Carlo molecular simulation study
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 034501 (2024)
https://doi.org/10.1063/5.0215891
Unifying the temperature dependent dynamics of glass formers
J. Chem. Phys. 161, 034502 (2024)
https://doi.org/10.1063/5.0211693
Is the glassy dynamics same in 2D as in 3D? The Adam Gibbs relation test
J. Chem. Phys. 161, 034504 (2024)
https://doi.org/10.1063/5.0174563
Early prediction of spinodal-like relaxation events in supercooled liquid water
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 161, 034505 (2024)
https://doi.org/10.1063/5.0211031
What is the origin of slow relaxation modes in highly viscous ionic liquids?
J. Chem. Phys. 161, 034506 (2024)
https://doi.org/10.1063/5.0215661
Uncovering the binding nature of thiocyanate in contact ion pairs with lithium ions
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 161, 034507 (2024)
https://doi.org/10.1063/5.0216491
The structure of ice under confinement in periodic mesoporous organosilicas (PMOs)
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 161, 034508 (2024)
https://doi.org/10.1063/5.0216697
Diffusionless rotator–crystal transitions in colloidal truncated cubes
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 034509 (2024)
https://doi.org/10.1063/5.0216886
Materials, Surfaces, and Interfaces
Resonance Raman intensity analysis of photoactive metal-organic frameworks
J. Chem. Phys. 161, 034701 (2024)
https://doi.org/10.1063/5.0204383
Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 161, 034702 (2024)
https://doi.org/10.1063/5.0202642
Temperature dependent Raman spectroscopy and sensing performance of 2D black phosphorus
J. Chem. Phys. 161, 034703 (2024)
https://doi.org/10.1063/5.0215386
First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica
J. Chem. Phys. 161, 034705 (2024)
https://doi.org/10.1063/5.0206938
Polymers and Soft Matter
Random close packing of semi-flexible polymers in two dimensions: Emergence of local and global order
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 034902 (2024)
https://doi.org/10.1063/5.0216436
Biological Molecules and Networks
LETTERS TO THE EDITOR
Notes
A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential
J. Chem. Phys. 161, 036101 (2024)
https://doi.org/10.1063/5.0220517
