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JCP Editors' Choice 2018

The Editors of The Journal of Chemical Physics facilitate publication of the most innovative and influential articles in the field of chemical physics each year. In the following collection, the Editors have selected a few of the many notable JCP articles of 2018 that present significant and definitive research in experimental and theoretical areas of the field. This collection represents only a small fraction of the important research in JCP in 2018 and is representative of the broad cross-section of topics that the journal covers. These articles are freely available online until the end of 2019.

Articles

Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)

Jonathan Rodríguez-Fernández; Zhaozong Sun; Liang Zhang; Ting Tan; Anthony Curto; Jakob Fester; Aleksandra Vojvodic; Jeppe V. Lauritsen

10.1063/1.5052336

Atoms, Molecules, and Clusters

Water nucleation at extreme supersaturation

Martina Lippe; Satrajit Chakrabarty; Jorge J. Ferreiro; Kyoko K. Tanaka; Ruth Signorell

10.1063/1.5052482

Articles

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Francesco Nattino; Matthew Truscott; Nicola Marzari; Oliviero Andreussi

10.1063/1.5054588

Articles

DFT-MD of the (110)-Co₃O₄ cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment

Fabrizio Creazzo; Daria Ruth Galimberti; Simone Pezzotti; Marie-Pierre Gaigeot

10.1063/1.5053729

Articles

Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution

Thomas Sayer; Michiel Sprik; Chao Zhang

10.1063/1.5054843

Atoms, Molecules, and Clusters

Rotational spectroscopy of chiral tetrahydro-2-furoic acid: Conformational landscape, conversion, and abundances

Fan Xie; Xiaoqian Ng; Nathan A. Seifert; Javix Thomas; Wolfgang Jäger; Yunjie Xu

10.1063/1.5063683

Liquids, Glasses, and Crystals

Common microscopic structural origin for water’s thermodynamic and dynamic anomalies

Rui Shi; John Russo; Hajime Tanaka

10.1063/1.5055908

Theoretical Methods and Algorithms

Numerical algorithms for solving self-consistent field theory reversely for block copolymer systems

De-Wen Sun; Marcus Müller

10.1063/1.5063302

Liquids, Glasses, and Crystals

Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases

Andrew J. Schultz; David A. Kofke

10.1063/1.5053714

Theoretical Methods and Algorithms

Incremental embedding: A density matrix embedding scheme for molecules

Hong-Zhou Ye; Matthew Welborn; Nathan D. Ricke; Troy Van Voorhis

10.1063/1.5053992

Atoms, Molecules, and Clusters

Unified theory of plasmon-induced resonance energy transfer and hot electron injection processes for enhanced photocurrent efficiency

Xinyuan You; S. Ramakrishna; Tamar Seideman

10.1063/1.5050209

Liquids, Glasses, and Crystals

Describing screening in dense ionic fluids with a charge-frustrated Ising model

Nicholas B. Ludwig; Kinjal Dasbiswas; Dmitri V. Talapin; Suriyanarayanan Vaikuntanathan

10.1063/1.5043410

Polymers and Soft Matter

Near-surface structure of Nafion in deuterated water

N. F. Bunkin; A. V. Shkirin; V. A. Kozlov; B. W. Ninham; E. V. Uspenskaya; S. V. Gudkov

10.1063/1.5042065

Theoretical Methods and Algorithms

A general approach for the calculation and characterization of x-ray absorption spectra

Simon P. Neville; Michael S. Schuurman

10.1063/1.5048520

Atoms, Molecules, and Clusters

Fundamental vibration frequency and rotational structure of the first excited vibrational level of the molecular helium ion ( He 2 + )

Paul Jansen; Luca Semeria; Frédéric Merkt

10.1063/1.5051089

Surfaces, Interfaces, and Materials

Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. III. Simulations of the experimental SFG intensities

B. Busson; L. Dalstein

10.1063/1.5047098

Biological Molecules and Networks

Microtubule buckling in an elastic matrix with quenched disorder

Cheng-Tai Lee; Eugene M. Terentjev

10.1063/1.5049538

Theoretical Methods and Algorithms

A local tensor that unifies kinetic energy density and vorticity in density functional theory

Sangita Sen; Erik I. Tellgren

10.1063/1.5041931

Atoms, Molecules, and Clusters

Multiphoton photoelectron circular dichroism of limonene with independent polarization state control of the bound-bound and bound-continuum transitions

S. Beaulieu; A. Comby; D. Descamps; S. Petit; F. Légaré; B. Fabre; V. Blanchet; Y. Mairesse

10.1063/1.5042533

Theoretical Methods and Algorithms

Non-equilibrium x-ray spectroscopy using direct quantum dynamics

T. Northey; J. Duffield; T. J. Penfold

10.1063/1.5047487

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JCP Editors' Choice 2018

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JCP Editors' Choice 2018

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

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