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21 July 2021
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ISSN 0021-9606
EISSN 1089-7690
PERSPECTIVES
Nuclear–electronic orbital methods: Foundations and prospects
J. Chem. Phys. 155, 030901 (2021)
https://doi.org/10.1063/5.0053576
ARTICLES
Theoretical Methods and Algorithms
An improved Slater’s transition state approximation
J. Chem. Phys. 155, 034101 (2021)
https://doi.org/10.1063/5.0059934
Tensor-train approximation of the chemical master equation and its application for parameter inference
J. Chem. Phys. 155, 034102 (2021)
https://doi.org/10.1063/5.0045521
Diffusive barrier crossing rates from variationally determined eigenvalues
J. Chem. Phys. 155, 034104 (2021)
https://doi.org/10.1063/5.0058066
Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions
J. Chem. Phys. 155, 034105 (2021)
https://doi.org/10.1063/5.0058576
Self-learning hybrid Monte Carlo method for isothermal–isobaric ensemble: Application to liquid silica
J. Chem. Phys. 155, 034106 (2021)
https://doi.org/10.1063/5.0055341
Size-consistent explicitly correlated triple excitation correction
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 155, 034107 (2021)
https://doi.org/10.1063/5.0057426
Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials
J. Chem. Phys. 155, 034109 (2021)
https://doi.org/10.1063/5.0055603
Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 155, 034111 (2021)
https://doi.org/10.1063/5.0051343
Advanced Experimental Techniques
Broadband visible two-dimensional spectroscopy of molecular dyes
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 155, 034201 (2021)
https://doi.org/10.1063/5.0053554
Multiplet analysis by strong-coupling-artifact-suppression 2D J-resolved NMR spectroscopy
J. Chem. Phys. 155, 034202 (2021)
https://doi.org/10.1063/5.0056999
Atoms, Molecules, and Clusters
Understanding the interaction between carboxylates and coinage metals from first principles
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 155, 034301 (2021)
https://doi.org/10.1063/5.0053045
Doping effect on the structure and properties of eight-electron silver nanoclusters
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 155, 034304 (2021)
https://doi.org/10.1063/5.0059305
The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 155, 034307 (2021)
https://doi.org/10.1063/5.0056958
Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 155, 034309 (2021)
https://doi.org/10.1063/5.0047344
Liquids, Glasses, and Crystals
Differences on the impact of water on the deep eutectic solvents betaine/urea and choline/urea
In Special Collection:
Chemical Physics of Deep Eutectic Solvents
J. Chem. Phys. 155, 034501 (2021)
https://doi.org/10.1063/5.0052303
Tagged-particle motion of Percus–Yevick hard spheres from first principles
J. Chem. Phys. 155, 034502 (2021)
https://doi.org/10.1063/5.0056257
Internal molecular conformation of organic glasses: A NEXAFS study
J. Chem. Phys. 155, 034503 (2021)
https://doi.org/10.1063/5.0054442
Assessing rotation and solvation dynamics in ethaline deep eutectic solvent and its solutions with methanol
In Special Collection:
Chemical Physics of Deep Eutectic Solvents
J. Chem. Phys. 155, 034505 (2021)
https://doi.org/10.1063/5.0056653
Materials, Surfaces, and Interfaces
Effect of surface properties and polymer chain length on polymer adsorption in solution
J. Chem. Phys. 155, 034701 (2021)
https://doi.org/10.1063/5.0052121
Adsorbate modification of electronic nonadiabaticity: H atom scattering from p(2 × 2) O on Pt(111)
J. Chem. Phys. 155, 034702 (2021)
https://doi.org/10.1063/5.0058789
Polymers and Soft Matter
Effect of softness on glass melting and re-entrant solidification in mixtures of soft and hard colloids
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 155, 034901 (2021)
https://doi.org/10.1063/5.0055381
A temperature-dependent critical Casimir patchy particle model benchmarked onto experiment
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 155, 034902 (2021)
https://doi.org/10.1063/5.0055012
Potential-invariant network structures in Asakura–Oosawa mixtures with very short attraction range
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 155, 034903 (2021)
https://doi.org/10.1063/5.0052273
Adsorption of semiflexible polymers in crowded environments
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 155, 034904 (2021)
https://doi.org/10.1063/5.0054797
HJ-aggregates of donor–acceptor–donor oligomers and polymers
J. Chem. Phys. 155, 034905 (2021)
https://doi.org/10.1063/5.0054877
Biological Molecules and Networks
Impacts of mutations on dynamic allostery of adenylate kinase
J. Chem. Phys. 155, 035101 (2021)
https://doi.org/10.1063/5.0053715
Ultrafast vibrational dynamics of the tyrosine ring mode and its application to enkephalin insertion into phospholipid membranes as probed by two-dimensional infrared spectroscopy
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 155, 035102 (2021)
https://doi.org/10.1063/5.0054428
Broadband 2DES detection of vibrational coherence in the Sx state of canthaxanthin
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 155, 035103 (2021)
https://doi.org/10.1063/5.0055598