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r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
J. Chem. Phys. 154, 061101 (2021)
https://doi.org/10.1063/5.0041008
High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 061102 (2021)
https://doi.org/10.1063/5.0041717
ARTICLES
Theoretical Methods and Algorithms
Resolution of the identity approximation applied to PNOF correlation calculations
J. Chem. Phys. 154, 064102 (2021)
https://doi.org/10.1063/5.0036404
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 064103 (2021)
https://doi.org/10.1063/5.0040021
Modeling solvation effects on absorption and fluorescence spectra of indole in aqueous solution
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064104 (2021)
https://doi.org/10.1063/5.0038342
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064105 (2021)
https://doi.org/10.1063/5.0036927
A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides
J. Chem. Phys. 154, 064106 (2021)
https://doi.org/10.1063/5.0035425
Theoretical investigation of a novel xylene-based light-driven unidirectional molecular motor
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064111 (2021)
https://doi.org/10.1063/5.0038281
Atoms, Molecules, and Clusters
The Raman jet spectrum of trans-formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 064301 (2021)
https://doi.org/10.1063/5.0039237
Density functional theory and thermodynamics analysis of MAl12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064303 (2021)
https://doi.org/10.1063/5.0038962
Energy exchange rate coefficients from vibrational inelastic O2() + O2() collisions on a new spin-averaged potential energy surface
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064304 (2021)
https://doi.org/10.1063/5.0041244
Nonadiabatic phenomena in molecular vibrational polaritons
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 064305 (2021)
https://doi.org/10.1063/5.0033338
Infrared spectroscopy of RG–Co+(H2O) complexes (RG = Ar, Ne, He): The role of rare gas “tag” atoms
J. Chem. Phys. 154, 064306 (2021)
https://doi.org/10.1063/5.0041069
Time-dependent momentum expectation values from different quantum probability and flux densities
J. Chem. Phys. 154, 064307 (2021)
https://doi.org/10.1063/5.0039466
Liquids, Glasses, and Crystals
On the role of hydrogen-bond exchanges in the spectral diffusion of water
J. Chem. Phys. 154, 064501 (2021)
https://doi.org/10.1063/5.0041270
Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 154, 064502 (2021)
https://doi.org/10.1063/5.0039115
NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields
J. Chem. Phys. 154, 064503 (2021)
https://doi.org/10.1063/5.0030962
Materials, Surfaces, and Interfaces
Local structure and molecular dynamics of highly polar propylene carbonate derivative infiltrated within alumina and silica porous templates
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 064701 (2021)
https://doi.org/10.1063/5.0040150
Precipitation of dopants on acceptor-doped LaMnO3 revealed by defect chemistry from first principles
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064702 (2021)
https://doi.org/10.1063/5.0035691
Defect-mediated ab initio thermodynamics of metastable γ-MoN(001)
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064703 (2021)
https://doi.org/10.1063/5.0040835
Charge transfer from Eu2+ to trivalent lanthanide co-dopants: Systematic behavior across the series
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 064704 (2021)
https://doi.org/10.1063/5.0037992
Polymers and Soft Matter
Biological Molecules and Networks
Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 065101 (2021)
https://doi.org/10.1063/5.0026475
