Skip Nav Destination
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
PERSPECTIVES
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 155, 100901 (2021)
https://doi.org/10.1063/5.0057587
ARTICLES
Theoretical Methods and Algorithms
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals
J. Chem. Phys. 155, 104103 (2021)
https://doi.org/10.1063/5.0059036
Constant potential simulations on a mesh
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 104104 (2021)
https://doi.org/10.1063/5.0063381
Variational coupled cluster for ground and excited states
J. Chem. Phys. 155, 104105 (2021)
https://doi.org/10.1063/5.0060698
Optimal radial basis for density-based atomic representations
J. Chem. Phys. 155, 104106 (2021)
https://doi.org/10.1063/5.0057229
On the “Matsubara heating” of overtone intensities and Fermi splittings
J. Chem. Phys. 155, 104107 (2021)
https://doi.org/10.1063/5.0056829
An improved chain of spheres for exchange algorithm
J. Chem. Phys. 155, 104109 (2021)
https://doi.org/10.1063/5.0058766
Contributions of higher-order proximal distribution functions to solvent structure around proteins
J. Chem. Phys. 155, 104110 (2021)
https://doi.org/10.1063/5.0062580
CORE-MD II: A fast, adaptive, and accurate enhanced sampling method
J. Chem. Phys. 155, 104114 (2021)
https://doi.org/10.1063/5.0063664
Advanced Experimental Techniques
Two-color, intracavity pump–probe, cavity ringdown spectroscopy
J. Chem. Phys. 155, 104201 (2021)
https://doi.org/10.1063/5.0054792
Full spectrum 2D IR spectroscopy reveals below-gap absorption and phonon dynamics in the mid-IR bandgap semiconductor InAs
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 155, 104202 (2021)
https://doi.org/10.1063/5.0056217
Atoms, Molecules, and Clusters
Heterometallic rhodium clusters as electron reservoirs: Chemical, electrochemical, and theoretical studies of the centered-icosahedral [Rh12E(CO)27]n− atomically precise carbonyl compounds
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 155, 104301 (2021)
https://doi.org/10.1063/5.0061764
Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes
J. Chem. Phys. 155, 104302 (2021)
https://doi.org/10.1063/5.0062388
Liquids, Glasses, and Crystals
Materials, Surfaces, and Interfaces
Water molecules in CNT–Si3N4 membrane: Properties and the separation effect for water–alcohol solution
J. Chem. Phys. 155, 104701 (2021)
https://doi.org/10.1063/5.0055027
The differential capacitance as a probe for the electric double layer structure and the electrolyte bulk composition
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 104702 (2021)
https://doi.org/10.1063/5.0064315
Pimples reduce and dimples enhance flat dielectric surface image repulsion
J. Chem. Phys. 155, 104703 (2021)
https://doi.org/10.1063/5.0058810
