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JCP Editors' Choice 2017

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 2017 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 2017 and is representative of the broad cross-section of topics that the journal covers.

Theoretical Methods and Algorithms

Multiscale weighted colored graphs for protein flexibility and rigidity analysis

David Bramer; Guo-Wei Wei

10.1063/1.5016562

Articles

Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

Takashi Kumagai; Janina N. Ladenthin; Yair Litman; Mariana Rossi; Leonhard Grill; Sylwester Gawinkowski; Jacek Waluk; Mats Persson

10.1063/1.5004602

Theoretical Methods and Algorithms

Hybrid grid/basis set discretizations of the Schrödinger equation

Steven R. White

10.1063/1.5007066

Theoretical Methods and Algorithms

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

Nikolai D. Petsev; L. Gary Leal; M. Scott Shell

10.1063/1.5001703

Articles

Spectrally resolved single-molecule electrometry

F. Ruggeri; M. Krishnan

10.1063/1.5008936

Theoretical Methods and Algorithms

Accelerated path-integral simulations using ring-polymer interpolation

Samuel J. Buxton; Scott Habershon

10.1063/1.5006465

Theoretical Methods and Algorithms

Vibrational relaxation at a metal surface: Electronic friction versus classical master equations

Gaohan Miao; Wenjie Dou; Joseph Subotnik

10.1063/1.5000237

Theoretical Methods and Algorithms

Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping

Antoine Carof; Samuele Giannini; Jochen Blumberger

10.1063/1.5003820

Theoretical Methods and Algorithms

Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT

Stefan Vuckovic; Mel Levy; Paola Gori-Giorgi

10.1063/1.4997311

Surfaces, Interfaces, and Materials

Volatility of the catalytic hydrogenation products of 1,4 bis(phenylethynyl)benzene

Hom N. Sharma; Elizabeth A. Sangalang; Cheng K. Saw; Gareth A. Cairns; William McLean; Robert S. Maxwell; Long N. Dinh

10.1063/1.5001205

Articles

Two states or not two states: Single-molecule folding studies of protein L

Haim Yuval Aviram; Menahem Pirchi; Yoav Barak; Inbal Riven; Gilad Haran

10.1063/1.4997584

Theoretical Methods and Algorithms

Exact exchange-correlation potentials of singlet two-electron systems

Ilya G. Ryabinkin; Egor Ospadov; Viktor N. Staroverov

10.1063/1.5003825

Articles

Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

Giovanni Rillo; Miguel A. Morales; David M. Ceperley; Carlo Pierleoni

10.1063/1.5001387

Theoretical Methods and Algorithms

Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

Jan von Cosel; Javier Cerezo; Daniela Kern-Michler; Carsten Neumann; Luuk J. G. W. van Wilderen; Jens Bredenbeck; Fabrizio Santoro; Irene Burghardt

10.1063/1.4999455

Theoretical Methods and Algorithms

Resonant-convergent second-order nonlinear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theory

Tobias Fahleson; Patrick Norman

10.1063/1.4991616

Polymers and Soft Matter

Two-dimensional mixture of amphiphilic dimers and spheres: Self-assembly behaviour

Santi Prestipino; Gianmarco Munaò; Dino Costa; Giuseppe Pellicane; Carlo Caccamo

10.1063/1.4995549

Surfaces, Interfaces, and Materials

Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface

F. Bouakline; U. Lorenz; G. Melani; G. K. Paramonov; P. Saalfrank

10.1063/1.4994635

Surfaces, Interfaces, and Materials

Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor

James N. O’Shea; Karsten Handrup; Robert H. Temperton; Andrew J. Gibson; Alessandro Nicolaou; Nicolas Jaouen

10.1063/1.4999135

Liquids, Glasses, and Crystals

Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids

Skanda Vivek; Eric R. Weeks

10.1063/1.4996733

Theoretical Methods and Algorithms

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water

Zeke A. Piskulich; Oluwaseun O. Mesele; Ward H. Thompson

10.1063/1.4997723

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JCP Editors' Choice 2017

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JCP Editors' Choice 2017

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

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