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The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
Transition rate theory, spectral analysis, and reactive paths
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”
PERSPECTIVES
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
J. Chem. Phys. 156, 130901 (2022)
https://doi.org/10.1063/5.0083340
COMMUNICATIONS
Small angle scattering of diblock copolymers profiled by machine learning
J. Chem. Phys. 156, 131101 (2022)
https://doi.org/10.1063/5.0086311
Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
J. Chem. Phys. 156, 131102 (2022)
https://doi.org/10.1063/5.0087156
ARTICLES
Theoretical Methods and Algorithms
Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions
J. Chem. Phys. 156, 134102 (2022)
https://doi.org/10.1063/5.0078970
Spin–vibronic coupling in the quantum dynamics of a Fe(III) trigonal-bipyramidal complex
J. Chem. Phys. 156, 134103 (2022)
https://doi.org/10.1063/5.0080611
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50
J. Chem. Phys. 156, 134105 (2022)
https://doi.org/10.1063/5.0086040
A non-hierarchical correlation discrete variable representation
J. Chem. Phys. 156, 134107 (2022)
https://doi.org/10.1063/5.0088509
Reaction-path statistical mechanics of enzymatic kinetics
J. Chem. Phys. 156, 134108 (2022)
https://doi.org/10.1063/5.0075831
Widom insertion method in simulations with Ewald summation
J. Chem. Phys. 156, 134110 (2022)
https://doi.org/10.1063/5.0085527
Transition rate theory, spectral analysis, and reactive paths
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 134111 (2022)
https://doi.org/10.1063/5.0084209
Path integral molecular dynamics simulations for Green’s function in a system of identical bosons
J. Chem. Phys. 156, 134112 (2022)
https://doi.org/10.1063/5.0086118
Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling
J. Chem. Phys. 156, 134115 (2022)
https://doi.org/10.1063/5.0088024
Machine learned calibrations to high-throughput molecular excited state calculations
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 134116 (2022)
https://doi.org/10.1063/5.0084535
Computational optimal transport for molecular spectra: The semi-discrete case
J. Chem. Phys. 156, 134117 (2022)
https://doi.org/10.1063/5.0087385
Advanced Experimental Techniques
Electrostatic free energies carry structural information on nucleic acid molecules in solution
J. Chem. Phys. 156, 134201 (2022)
https://doi.org/10.1063/5.0080008
Atoms, Molecules, and Clusters
Hyperfine-resolved optical spectroscopy of the A2Π ← X2Σ+ transition in MgF
J. Chem. Phys. 156, 134301 (2022)
https://doi.org/10.1063/5.0081902
Charge-encoded multi-photoion coincidence for three-body fragmentation of CO2 in the strong laser fields
J. Chem. Phys. 156, 134302 (2022)
https://doi.org/10.1063/5.0085539
Photoelectron imaging of PtI2− and its PtI− photodissociation product
J. Chem. Phys. 156, 134303 (2022)
https://doi.org/10.1063/5.0085610
Liquids, Glasses, and Crystals
The dimensional evolution of structure and dynamics in hard sphere liquids
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 134502 (2022)
https://doi.org/10.1063/5.0080805
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
In Special Collection:
Fluids Meet Solids
J. Chem. Phys. 156, 134503 (2022)
https://doi.org/10.1063/5.0085051
Materials, Surfaces, and Interfaces
Unique catalytic mechanisms of methanol dehydrogenation at Pd-doped ceria: A DFT+U study
J. Chem. Phys. 156, 134701 (2022)
https://doi.org/10.1063/5.0085913
Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
J. Chem. Phys. 156, 134703 (2022)
https://doi.org/10.1063/5.0083253
Polymers and Soft Matter
Controlling the volume fraction of glass-forming colloidal suspensions using thermosensitive host “mesogels”
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 134901 (2022)
https://doi.org/10.1063/5.0086822
Pattern selection of directionally oriented chitosan tubes
J. Chem. Phys. 156, 134902 (2022)
https://doi.org/10.1063/5.0087961
Migration of an active colloidal cell in inhomogeneous environments
J. Chem. Phys. 156, 134903 (2022)
https://doi.org/10.1063/5.0084490
Ordering kinetics of a tapered copolymer based on isoprene and styrene
J. Chem. Phys. 156, 134904 (2022)
https://doi.org/10.1063/5.0086753
