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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

Faraday law, oxidation numbers, and ionic conductivity: The role of topology

Raffaele Resta

10.1063/5.0077718

Materials, Surfaces, and Interfaces

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

10.1063/5.0077439

Materials, Surfaces, and Interfaces

A molecular perspective on induced charges on a metallic surface

Giovanni Pireddu; Laura Scalfi; Benjamin Rotenberg

10.1063/5.0076127

PERSPECTIVES

Low-energy quasilocalized excitations in structural glasses

Edan Lerner; Eran Bouchbinder

10.1063/5.0069477

Liquids, Glasses, and Crystals

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

10.1063/5.0067166

Atoms, Molecules, and Clusters

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.

10.1063/5.0068862

Theoretical Methods and Algorithms

Time evolution of ML-MCTDH wavefunctions. II. Application of the projector splitting integrator

Lachlan P. Lindoy; Benedikt Kloss; David R. Reichman

10.1063/5.0070043

Materials, Surfaces, and Interfaces

Adsorption of CH₄ on the Pt(111) surface: Random phase approximation compared to density functional theory

Christopher Sheldon; Joachim Paier; Joachim Sauer

10.1063/5.0071995

Theoretical Methods and Algorithms

Learning intermolecular forces at liquid–vapor interfaces

Samuel P. Niblett; Mirza Galib; David T. Limmer

10.1063/5.0067565

Advanced Experimental Techniques

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

10.1063/5.0063634

Theoretical Methods and Algorithms

Solving the Schrödinger equation using program synthesis

Scott Habershon

10.1063/5.0062497

COMMUNICATIONS

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

10.1063/5.0066919

PERSPECTIVES

Nearly reducible finite Markov chains: Theory and algorithms

Daniel J. Sharpe; David J. Wales

10.1063/5.0060978

PERSPECTIVES

The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms

Shiv N. Khanna; Arthur C. Reber; Dinesh Bista; Turbasu Sengupta; Ryan Lambert

10.1063/5.0062582

Biological Molecules and Networks

Phase separation vs aggregation behavior for model disordered proteins

Ushnish Rana; Clifford P. Brangwynne; Athanassios Z. Panagiotopoulos

10.1063/5.0060046

PERSPECTIVES

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

10.1063/5.0057587

Theoretical Methods and Algorithms

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

10.1063/5.0057384

Advanced Experimental Techniques

Phase-modulated rapid-scanning fluorescence-detected two-dimensional electronic spectroscopy

Damianos Agathangelou; Ariba Javed; Francesco Sessa; Xavier Solinas; Manuel Joffre; Jennifer P. Ogilvie

10.1063/5.0057649

Atoms, Molecules, and Clusters

Infrared spectroscopy of carbocations upon electron ionization of ethylene in helium nanodroplets

Swetha Erukala; Alexandra Feinberg; Amandeep Singh; Andrey F. Vilesov

10.1063/5.0062171

Polymers and Soft Matter

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

10.1063/5.0059238

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JCP Editors' Choice 2021

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JCP Editors' Choice 2021

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

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