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21 July 2021
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ISSN 0021-9606
EISSN 1089-7690
PERSPECTIVES
ARTICLES
Theoretical Methods and Algorithms
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
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 impact of water vapor on the OH reactivity toward CH3CHO at ultra-low temperatures (21.7–135.0 K): Experiments and theory
E. M. Neeman; D. González; S. Blázquez; B. Ballesteros; A. Canosa; M. Antiñolo; L. Vereecken; J. Albaladejo; E. Jiménez
J. Chem. Phys. 155, 034306 (2021)
https://doi.org/10.1063/5.0054859
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
The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations
Michael H. Palmer; Søren Vrønning Hoffmann; Nykola C. Jones; Marcello Coreno; Monica de Simone; Cesare Grazioli; R. Alan Aitken
J. Chem. Phys. 155, 034308 (2021)
https://doi.org/10.1063/5.0053962
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
Pi A. B. Haase; Diewertje J. Doeglas; Alexander Boeschoten; Ephraim Eliav; Miroslav Iliaš; Parul Aggarwal; H. L. Bethlem; Anastasia Borschevsky; Kevin Esajas; Yongliang Hao; Steven Hoekstra; Virginia R. Marshall; Thomas B. Meijknecht; Maarten C. Mooij; Kees Steinebach; Rob G. E. Timmermans; Anno P. Touwen; Wim Ubachs; Lorenz Willmann; Yanning Yin; (NL-eEDM Collaboration)
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
Spectra and nature of the electronic states of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT): Single crystal and the aggregates
Irena Deperasińska; Marzena Banasiewicz; Paweł Gawryś; Olaf Morawski; Joanna Olas; Boleslaw Kozankiewicz
J. Chem. Phys. 155, 034504 (2021)
https://doi.org/10.1063/5.0057202
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)
Loïc Lecroart; Nils Hertl; Yvonne Dorenkamp; Hongyan Jiang; Theofanis N. Kitsopoulos; Alexander Kandratsenka; Oliver Bünermann; Alec M. Wodtke
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
Daniele Parisi; Manuel Camargo; Kalliopi Makri; Mario Gauthier; Christos N. Likos; Dimitris Vlassopoulos
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
LETTERS TO THE EDITOR
Errata
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.