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JCP Editors' Choice 2022

The Editors of The Journal of Chemical Physics facilitate publication of the most innovative and influential articles in chemical physics and physical chemistry each year. In this collection, the Editors have selected a few of the many notable JCP articles of 2022 that present significant and definitive research in experimental and theoretical areas of the field. These articles are freely available online until the end of 2023.

Materials, Surfaces, and Interfaces

Dip-and-pull ambient pressure photoelectron spectroscopy as a spectroelectrochemistry tool for probing molecular redox processes

Robert H. Temperton; Anurag Kawde; Axl Eriksson; Weijia Wang; Esko Kokkonen; Rosemary Jones; Sabrina Maria Gericke; Suyun Zhu; Wilson Quevedo; Robert Seidel; Joachim Schnadt; Andrey Shavorskiy; Petter Persson; Jens Uhlig

https://doi.org/10.1063/5.0130222

Biological Molecules and Networks

Multilayered allosteric modulation of coupled folding and binding by phosphorylation, peptidyl-prolyl cis/trans isomerization, and diversity of interaction partners

Karin J. Buholzer; Jordan McIvor; Franziska Zosel; Christian Teppich; Daniel Nettels; Davide Mercadante; Benjamin Schuler

https://doi.org/10.1063/5.0128273

Theoretical Methods and Algorithms

Hard-disk pressure computations—a historic perspective

Botao Li; Yoshihiko Nishikawa; Philipp Höllmer; Louis Carillo; A. C. Maggs; Werner Krauth

https://doi.org/10.1063/5.0126437

Theoretical Methods and Algorithms

Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces

Ken Takahashi; Hiroshi Nakano; Hirofumi Sato

https://doi.org/10.1063/5.0128358

Advanced Experimental Techniques

Tracking structural solvent reorganization and recombination dynamics following e⁻ photoabstraction from aqueous I⁻ with femtosecond x-ray spectroscopy and scattering

Peter Vester; Katharina Kubicek; Roberto Alonso-Mori; Tadesse Assefa; Elisa Biasin; Morten Christensen; Asmus O. Dohn; Tim B. van Driel; Andreas Galler; Wojciech Gawelda; Tobias C. B. Harlang; Niels E. Henriksen; Kasper S. Kjær; Thomas S. Kuhlman; Zoltán Németh; Zhangatay Nurekeyev; Mátyás Pápai; Jochen Rittman; György Vankó; Hasan Yavas; Diana B. Zederkof; Uwe Bergmann; Martin M. Nielsen; Klaus B. Møller; Kristoffer Haldrup; Christian Bressler

https://doi.org/10.1063/5.0107224

Liquids, Glasses, and Crystals

Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR

Hesameddin Mohammadi; Rita Mendes Da Silva; Anita Zeidler; Lawrence V. D. Gammond; Florian Gehlhaar; Marcos de Oliveira, Jr.; Hugo Damasceno; Hellmut Eckert; Randall E. Youngman; Bruce G. Aitken; Henry E. Fischer; Holger Kohlmann; Laurent Cormier; Chris J. Benmore; Philip S. Salmon

https://doi.org/10.1063/5.0125879

Theoretical Methods and Algorithms

A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory

Gang Meng; Bin Jiang

https://doi.org/10.1063/5.0124054

Theoretical Methods and Algorithms

A unified framework of mixed quantum–classical dynamics with trajectory branching

Guijie Li; Cancan Shao; Jiabo Xu; Linjun Wang

https://doi.org/10.1063/5.0125438

COMMUNICATIONS

Disorder of excitons and trions in monolayer MoSe₂

Jue Wang; Christina Manolatou; Yusong Bai; James Hone; Farhan Rana; X.-Y. Zhu

https://doi.org/10.1063/5.0108001

PERSPECTIVES

Virial equation of state as a new frontier for computational chemistry

Andrew J. Schultz; David A. Kofke

https://doi.org/10.1063/5.0113730

Advanced Experimental Techniques

High resolution two-dimensional infrared (HR-2DIR) spectroscopy of gas phase molecules

DeAunna A. Daniels; Thresa A. Wells; Peter C. Chen

https://doi.org/10.1063/5.0109084

COMMUNICATIONS

Quantum dynamics using path integral coarse-graining

Félix Musil; Iryna Zaporozhets; Frank Noé; Cecilia Clementi; Venkat Kapil

https://doi.org/10.1063/5.0120386

Chemical Physics Software

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti; Camille Bacon; Roxanne Berthin; Alessandra Serva; Laura Scalfi; Iurii Chubak; Kateryna Goloviznina; Matthieu Haefele; Abel Marin-Laflèche; Benjamin Rotenberg; Sara Bonella; Mathieu Salanne

https://doi.org/10.1063/5.0101777

PERSPECTIVES

Characterizing coherences in chemical dynamics with attosecond time-resolved x-ray absorption spectroscopy

Yuki Kobayashi; Stephen R. Leone

https://doi.org/10.1063/5.0119942

Theoretical Methods and Algorithms

Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

Tamar Goldzak; Xiao Wang; Hong-Zhou Ye; Timothy C. Berkelbach

https://doi.org/10.1063/5.0119633

Advanced Experimental Techniques

Quantitative and space-resolved in situ 1D EPR imaging for the detection of metallic lithium deposits

Fushan Geng; Guozhong Lu; Yuxin Liao; Ming Shen; Bingwen Hu

https://doi.org/10.1063/5.0125080

Polymers and Soft Matter

Percolation in binary mixtures of linkers and particles: Chaining vs branching

M. Gouveia; C. S. Dias; J. M. Tavares

https://doi.org/10.1063/5.0118889

Materials, Surfaces, and Interfaces

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy

Jerry LaRue; Boyang Liu; Gabriel L. S. Rodrigues; Chang Liu; Jose Antonio Garrido Torres; Simon Schreck; Elias Diesen; Matthew Weston; Hirohito Ogasawara; Fivos Perakis; Martina Dell’Angela; Flavio Capotondi; Devon Ball; Conner Carnahan; Gary Zeri; Luca Giannessi; Emanuele Pedersoli; Denys Naumenko; Peter Amann; Ivaylo Nikolov; Lorenzo Raimondi; Carlo Spezzani; Martin Beye; Johannes Voss; Hsin-Yi Wang; Filippo Cavalca; Jörgen Gladh; Sergey Koroidov; Frank Abild-Pedersen; Manuel Kolb; Piter S. Miedema; Roberto Costantini; Tony F. Heinz; Alan C. Luntz; Lars G. M. Pettersson; Anders Nilsson

https://doi.org/10.1063/5.0114399

Theoretical Methods and Algorithms