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Theoretical Methods and Algorithms
Model DFT exchange holes and the exact exchange hole: Similarities and differences
J. Chem. Phys. 154, 024101 (2021)
https://doi.org/10.1063/5.0031995
Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory
J. Chem. Phys. 154, 024103 (2021)
https://doi.org/10.1063/5.0035050
Multi-particle collision dynamics with a non-ideal equation of state. I
J. Chem. Phys. 154, 024105 (2021)
https://doi.org/10.1063/5.0037934
A generalized class of strongly stable and dimension-free T-RPMD integrators
J. Chem. Phys. 154, 024106 (2021)
https://doi.org/10.1063/5.0036954
Some recent developments in auxiliary-field quantum Monte Carlo for real materials
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 154, 024107 (2021)
https://doi.org/10.1063/5.0031024
SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving
J. Chem. Phys. 154, 024108 (2021)
https://doi.org/10.1063/5.0032228
Active motion of passive asymmetric dumbbells in a non-equilibrium bath
J. Chem. Phys. 154, 024109 (2021)
https://doi.org/10.1063/5.0030623
Predicting bond-currents in polybenzenoid hydrocarbons with an additivity scheme
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024110 (2021)
https://doi.org/10.1063/5.0038292
Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation
Karan Ahmadzadeh; Mikael Scott; Manuel Brand; Olav Vahtras; Xin Li; Zilvinas Rinkevicius; Patrick Norman
J. Chem. Phys. 154, 024111 (2021)
https://doi.org/10.1063/5.0031851
Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 154, 024113 (2021)
https://doi.org/10.1063/5.0033408
Orientational decoherence within molecules and emergence of the molecular shape
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024114 (2021)
https://doi.org/10.1063/5.0036568
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
J. Chem. Phys. 154, 024115 (2021)
https://doi.org/10.1063/5.0038120
Quantum transition probabilities due to overlapping electromagnetic pulses: Persistent differences between Dirac’s form and nonadiabatic perturbation theory
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024116 (2021)
https://doi.org/10.1063/5.0020169
Advanced Experimental Techniques
Characterization of a vacuum ultraviolet light source at 118 nm
J. Chem. Phys. 154, 024201 (2021)
https://doi.org/10.1063/5.0033135
Atoms, Molecules, and Clusters
Supercollisions of fast H-atom with ethylene on an accurate full-dimensional potential energy surface
J. Chem. Phys. 154, 024302 (2021)
https://doi.org/10.1063/5.0033682
In silico design of a new Zn–triazole based metal–organic framework for CO2 and H2O adsorption
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024303 (2021)
https://doi.org/10.1063/5.0037594
Mechanistic understanding of entanglement and heralding in cascade emitters
In Special Collection:
Quantum Light
J. Chem. Phys. 154, 024304 (2021)
https://doi.org/10.1063/5.0032648
Liquids, Glasses, and Crystals
Molecular heterogeneities in the thermal expansivity of polyalcohols
J. Chem. Phys. 154, 024503 (2021)
https://doi.org/10.1063/5.0036067
Materials, Surfaces, and Interfaces
Abundance of cavity-free polaritonic states in resonant materials and nanostructures
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 024701 (2021)
https://doi.org/10.1063/5.0033352
On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite
In Special Collection:
2020 JCP Emerging Investigators Special Collection
,
JCP Editors' Choice 2021
J. Chem. Phys. 154, 024702 (2021)
https://doi.org/10.1063/5.0033897
Competitive formation of intercalated versus supported metal nanoclusters during deposition on layered materials with surface point defects
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024703 (2021)
https://doi.org/10.1063/5.0037480
Single vs double anti-crossing in the strong coupling between surface plasmons and molecular excitons
J. Chem. Phys. 154, 024704 (2021)
https://doi.org/10.1063/5.0037864
Electric field-induced gas dissolving in aqueous solutions
J. Chem. Phys. 154, 024705 (2021)
https://doi.org/10.1063/5.0037387
Polymers and Soft Matter
Rich phase transitions in strongly confined polymer–nanoparticle mixtures: Nematic ordering, crystallization, and liquid–liquid phase separation
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 024901 (2021)
https://doi.org/10.1063/5.0034602
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study
J. Chem. Phys. 154, 024904 (2021)
https://doi.org/10.1063/5.0033645
Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers
J. Chem. Phys. 154, 024906 (2021)
https://doi.org/10.1063/5.0037863
The relaxation dynamics of single flow-stretched polymers in semidilute to concentrated solutions
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 024907 (2021)
https://doi.org/10.1063/5.0037513
Biological Molecules and Networks
Landscape and flux quantify the stochastic transition dynamics for p53 cell fate decision
J. Chem. Phys. 154, 025101 (2021)
https://doi.org/10.1063/5.0030558
LETTERS TO THE EDITOR
Notes
Nuclear-spin conversion analysis of ν2 + ν4 combination band of crystalline methane in phase II
J. Chem. Phys. 154, 026101 (2021)
https://doi.org/10.1063/5.0031272
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.