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From the dipole of a crystallite to the polarization of a crystal
Alchemical transformations for concerted hydration free energy estimation with explicit solvation
Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian
A compression strategy for particle mesh Ewald theory
How a supercooled liquid borrows structure from the crystal
PERSPECTIVES
From the dipole of a crystallite to the polarization of a crystal
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 050901 (2021)
https://doi.org/10.1063/5.0040815
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 154, 054102 (2021)
https://doi.org/10.1063/5.0024559
Alchemical transformations for concerted hydration free energy estimation with explicit solvation
J. Chem. Phys. 154, 054103 (2021)
https://doi.org/10.1063/5.0036944
A quantum optics approach to photoinduced electron transfer in cavities
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 054104 (2021)
https://doi.org/10.1063/5.0037412
Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 054105 (2021)
https://doi.org/10.1063/5.0038824
Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics
J. Chem. Phys. 154, 054107 (2021)
https://doi.org/10.1063/5.0035435
Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 054108 (2021)
https://doi.org/10.1063/5.0033540
Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054109 (2021)
https://doi.org/10.1063/5.0037441
Guiding synthetic targets of anodically coloring electrochromes through density functional theory
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054110 (2021)
https://doi.org/10.1063/5.0039511
Three-electron dynamics of the interparticle Coulombic decay with two-dimensional continuum confinement
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054111 (2021)
https://doi.org/10.1063/5.0037806
A compression strategy for particle mesh Ewald theory
J. Chem. Phys. 154, 054112 (2021)
https://doi.org/10.1063/5.0040966
Advanced Experimental Techniques
Insight into the chemistry of TNT during shock compression through ultrafast absorption spectroscopies
J. Chem. Phys. 154, 054201 (2021)
https://doi.org/10.1063/5.0032018
Atoms, Molecules, and Clusters
Describing polymer polarizability with localized orbital scaling correction in density functional theory
J. Chem. Phys. 154, 054302 (2021)
https://doi.org/10.1063/5.0035883
Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surface
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 054303 (2021)
https://doi.org/10.1063/5.0039252
Re-evaluation of ortho-para-dependence of self pressure-broadening in the ν1 + ν3 band of acetylene
J. Chem. Phys. 154, 054305 (2021)
https://doi.org/10.1063/5.0036602
In search of phosphorus in astronomical environments: The reaction between the CP radical (X2+) and methanimine
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054306 (2021)
https://doi.org/10.1063/5.0038072
The sequential activation of H2 and N2 mediated by the gas-phase Sc3N+ clusters: Formation of amido unit
J. Chem. Phys. 154, 054307 (2021)
https://doi.org/10.1063/5.0029180
Optoelectronic properties of diketopyrrolopyrrole homopolymers compared to donor–acceptor copolymers
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054309 (2021)
https://doi.org/10.1063/5.0038284
Rate constants for the H+ + H2 reaction from 5 K to 3000 K with a statistical quantum method
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 054310 (2021)
https://doi.org/10.1063/5.0039629
Energy-transfer quantum dynamics of HeH+ with He atoms: Rotationally inelastic cross sections and rate coefficients
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 054311 (2021)
https://doi.org/10.1063/5.0040018
Argon tagging of doubly transition metal doped aluminum clusters: The importance of electronic shielding
J. Chem. Phys. 154, 054312 (2021)
https://doi.org/10.1063/5.0037568
Vibronic coupling in the first six electronic states of pentafluorobenzene radical cation: Radiative emission and nonradiative decay
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 054313 (2021)
https://doi.org/10.1063/5.0039923
Liquids, Glasses, and Crystals
A purely kinetic description of the evaporation of water droplets
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054501 (2021)
https://doi.org/10.1063/5.0037967
How a supercooled liquid borrows structure from the crystal
J. Chem. Phys. 154, 054503 (2021)
https://doi.org/10.1063/5.0033206
Materials, Surfaces, and Interfaces
Upconversion properties in lanthanide doped layered-perovskite, CsBiNb2O7
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 154, 054701 (2021)
https://doi.org/10.1063/5.0024941
Ensemble-level energy transfer measurements can reveal the spatial distribution of defect sites in semiconductor nanocrystals
In Special Collection:
2021 JCP Emerging Investigators Special Collection
,
JCP Editors' Choice 2021
J. Chem. Phys. 154, 054704 (2021)
https://doi.org/10.1063/5.0034775
Impact of the degree of dehydrogenation in ethanol C–C bond cleavage on Ir(100)
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054705 (2021)
https://doi.org/10.1063/5.0039642
IrN4 and IrN7 as potential high-energy-density materials
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 054706 (2021)
https://doi.org/10.1063/5.0036832
Polymers and Soft Matter
Modeling the current modulation of bundled DNA structures in nanopores
J. Chem. Phys. 154, 054901 (2021)
https://doi.org/10.1063/5.0038530
Thermal stability and gas absorption characteristics of ionic liquid-based solid polymer electrolytes
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 054902 (2021)
https://doi.org/10.1063/5.0037978
Biological Molecules and Networks
Change in vibrational entropy with change in protein volume estimated with mode Grüneisen parameters
J. Chem. Phys. 154, 055102 (2021)
https://doi.org/10.1063/5.0039175
The importance of exact exchange—A methodological investigation of NO reduction in heme–copper oxidases
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 055103 (2021)
https://doi.org/10.1063/5.0035634
