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Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies
Theoretical analysis of the long-distance limit of NMR chemical shieldings
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model
COMMUNICATIONS
Geometry optimizations with spinor-based relativistic coupled-cluster theory
J. Chem. Phys. 156, 151101 (2022)
https://doi.org/10.1063/5.0086281
ARTICLES
Theoretical Methods and Algorithms
Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies
J. Chem. Phys. 156, 154101 (2022)
https://doi.org/10.1063/5.0087498
Tomographic entanglement indicators from NMR experiments
J. Chem. Phys. 156, 154102 (2022)
https://doi.org/10.1063/5.0087032
Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 154103 (2022)
https://doi.org/10.1063/5.0091953
Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 156, 154107 (2022)
https://doi.org/10.1063/5.0084040
Boundary effects and quadrupole contribution in sum frequency generation spectroscopy
J. Chem. Phys. 156, 154109 (2022)
https://doi.org/10.1063/5.0076400
Clustering a database of optically absorbing organic molecules via a hierarchical fingerprint scheme that categorizes similar functional molecular fragments
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 154110 (2022)
https://doi.org/10.1063/5.0087603
Molecular theory of the static dielectric constant of dipolar fluids
J. Chem. Phys. 156, 154111 (2022)
https://doi.org/10.1063/5.0079511
Assessing the persistence of chalcogen bonds in solution with neural network potentials
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 154112 (2022)
https://doi.org/10.1063/5.0085153
An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 156, 154113 (2022)
https://doi.org/10.1063/5.0084539
Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals
J. Chem. Phys. 156, 154114 (2022)
https://doi.org/10.1063/5.0088922
Theoretical analysis of the long-distance limit of NMR chemical shieldings
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 154115 (2022)
https://doi.org/10.1063/5.0088162
Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model
J. Chem. Phys. 156, 154116 (2022)
https://doi.org/10.1063/5.0085759
Atoms, Molecules, and Clusters
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 154301 (2022)
https://doi.org/10.1063/5.0082332
e+(PsH)2: A three-positron molecule with a positronic chemical bond
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 154302 (2022)
https://doi.org/10.1063/5.0089157
Coupling, lifetimes, and “strong coupling” maps for single molecules at plasmonic interfaces
In Special Collection:
Advances in Modeling Plasmonic Systems
J. Chem. Phys. 156, 154303 (2022)
https://doi.org/10.1063/5.0077739
Liquids, Glasses, and Crystals
Insight from high-pressure dielectric studies into molecular dynamics of the itraconazole-glycerol mixture in smectic and isotropic phases
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 154501 (2022)
https://doi.org/10.1063/5.0080726
Descriptor-free unsupervised learning method for local structure identification in particle packings
J. Chem. Phys. 156, 154504 (2022)
https://doi.org/10.1063/5.0088056
The coexistence curve and surface tension of a monatomic water model
J. Chem. Phys. 156, 154505 (2022)
https://doi.org/10.1063/5.0085252
Raman spectroscopy study of the slow order–order transformation of deuterium atoms: Ice XIX decay and ice XV formation
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 154507 (2022)
https://doi.org/10.1063/5.0087592
Aging or DEAD: Origin of the non-monotonic response to weak self-propulsion in active glasses
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 154509 (2022)
https://doi.org/10.1063/5.0087578
Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries
J. Chem. Phys. 156, 154510 (2022)
https://doi.org/10.1063/5.0087690
Materials, Surfaces, and Interfaces
Excitation wavelength-dependent photoluminescence decay of single quantum dots near plasmonic gold nanoparticles
In Special Collection:
Plasmon-Driven Energy Conversion
J. Chem. Phys. 156, 154701 (2022)
https://doi.org/10.1063/5.0089090
Beginnings of exciton condensation in coronene analog of graphene double layer
In Special Collection:
Low-Dimensional Materials for Quantum Information Science
J. Chem. Phys. 156, 154702 (2022)
https://doi.org/10.1063/5.0084564
Photochemical anisotropy and direction-dependent optical absorption in semiconductors
J. Chem. Phys. 156, 154703 (2022)
https://doi.org/10.1063/5.0087293
Plasmon-induced excitation energy transfer in silver nanoparticle dimers: A real-time TDDFTB investigation
In Special Collection:
Advances in Modeling Plasmonic Systems
J. Chem. Phys. 156, 154705 (2022)
https://doi.org/10.1063/5.0082960
Polymers and Soft Matter
Delayed elastic contributions to the viscoelastic response of foams
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 154901 (2022)
https://doi.org/10.1063/5.0085773
Biological Molecules and Networks
Two-exciton bound state quantum self-trapping in an extended star graph
J. Chem. Phys. 156, 155101 (2022)
https://doi.org/10.1063/5.0087200
