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JCP Editors' Choice 2021

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 2021 that present significant and definitive research in experimental and theoretical areas of the field. These articles are freely available online until the end of 2022.

Liquids, Glasses, and Crystals
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Faraday law, oxidation numbers, and ionic conductivity: The role of topology
Raffaele Resta
https://doi.org/10.1063/5.0077718
Materials, Surfaces, and Interfaces
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Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons
Alexander S. Bieber; Zachary A. VanOrman; Hayley K. Drozdick; Rachel Weiss; Sarah Wieghold; Lea Nienhaus
https://doi.org/10.1063/5.0077439
Materials, Surfaces, and Interfaces
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A molecular perspective on induced charges on a metallic surface
Giovanni Pireddu; Laura Scalfi; Benjamin Rotenberg
https://doi.org/10.1063/5.0076127
PERSPECTIVES
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Low-energy quasilocalized excitations in structural glasses
Edan Lerner; Eran Bouchbinder
https://doi.org/10.1063/5.0069477
Liquids, Glasses, and Crystals
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Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures
Annalisa Polidori; Ruth F. Rowlands; Anita Zeidler; Mathieu Salanne; Henry E. Fischer; Burkhard Annighöfer; Stefan Klotz; Philip S. Salmon
https://doi.org/10.1063/5.0067166
Atoms, Molecules, and Clusters
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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
Zachary M. Sparrow; Brian G. Ernst; Paul T. Joo; Ka Un Lao; Robert A. DiStasio, Jr.
https://doi.org/10.1063/5.0068862
Materials, Surfaces, and Interfaces
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Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory
Christopher Sheldon; Joachim Paier; Joachim Sauer
https://doi.org/10.1063/5.0071995
Theoretical Methods and Algorithms
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Time evolution of ML-MCTDH wavefunctions. II. Application of the projector splitting integrator
Lachlan P. Lindoy; Benedikt Kloss; David R. Reichman
https://doi.org/10.1063/5.0070043
Theoretical Methods and Algorithms
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Learning intermolecular forces at liquid–vapor interfaces
Samuel P. Niblett; Mirza Galib; David T. Limmer
https://doi.org/10.1063/5.0067565
Advanced Experimental Techniques
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Leveraging lifetime information to perform real-time 3D single-particle tracking in noisy environments
Tian Zhao; Joseph S. Beckwith; M. Junaid Amin; Marcell Pálmai; Preston T. Snee; Ming Tien; Haw Yang
https://doi.org/10.1063/5.0063634
Theoretical Methods and Algorithms
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Solving the Schrödinger equation using program synthesis
Scott Habershon
https://doi.org/10.1063/5.0062497
COMMUNICATIONS
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Hydration-controlled excited-state relaxation in protonated dopamine studied by cryogenic ion spectroscopy
Keisuke Hirata; Ken-ichi Kasai; Gilles Grégoire; Shun-ichi Ishiuchi; Masaaki Fujii
https://doi.org/10.1063/5.0066919
PERSPECTIVES
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Nearly reducible finite Markov chains: Theory and algorithms
Daniel J. Sharpe; David J. Wales
https://doi.org/10.1063/5.0060978
PERSPECTIVES
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The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms
Shiv N. Khanna; Arthur C. Reber; Dinesh Bista; Turbasu Sengupta; Ryan Lambert
https://doi.org/10.1063/5.0062582
Biological Molecules and Networks
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Phase separation vs aggregation behavior for model disordered proteins
Ushnish Rana; Clifford P. Brangwynne; Athanassios Z. Panagiotopoulos
https://doi.org/10.1063/5.0060046
PERSPECTIVES
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Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
Christopher Shepard; Ruiyi Zhou; Dillon C. Yost; Yi Yao; Yosuke Kanai
https://doi.org/10.1063/5.0057587
Theoretical Methods and Algorithms
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Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme
Alžbeta Kubincová; Sereina Riniker; Philippe H. Hünenberger
https://doi.org/10.1063/5.0057384
Advanced Experimental Techniques
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Phase-modulated rapid-scanning fluorescence-detected two-dimensional electronic spectroscopy
Damianos Agathangelou; Ariba Javed; Francesco Sessa; Xavier Solinas; Manuel Joffre; Jennifer P. Ogilvie
https://doi.org/10.1063/5.0057649
Atoms, Molecules, and Clusters
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Infrared spectroscopy of carbocations upon electron ionization of ethylene in helium nanodroplets
Swetha Erukala; Alexandra Feinberg; Amandeep Singh; Andrey F. Vilesov
https://doi.org/10.1063/5.0062171
Polymers and Soft Matter
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Self-assembly of ionic and non-ionic surfactants in type IV cerium nitrate and urea based deep eutectic solvent
Iva Manasi; Mohammad R. Andalibi; Ria S. Atri; Jake Hooton; Stephen M. King; Karen J. Edler
https://doi.org/10.1063/5.0059238

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