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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
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Multiscale weighted colored graphs for protein flexibility and rigidity analysis
David Bramer; Guo-Wei Wei
https://doi.org/10.1063/1.5016562
Articles
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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
https://doi.org/10.1063/1.5004602
Theoretical Methods and Algorithms
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Hybrid grid/basis set discretizations of the Schrödinger equation
Steven R. White
https://doi.org/10.1063/1.5007066
Theoretical Methods and Algorithms
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Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations
Nikolai D. Petsev; L. Gary Leal; M. Scott Shell
https://doi.org/10.1063/1.5001703
Articles
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Spectrally resolved single-molecule electrometry
F. Ruggeri; M. Krishnan
https://doi.org/10.1063/1.5008936
Theoretical Methods and Algorithms
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Accelerated path-integral simulations using ring-polymer interpolation
Samuel J. Buxton; Scott Habershon
https://doi.org/10.1063/1.5006465
Theoretical Methods and Algorithms
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Vibrational relaxation at a metal surface: Electronic friction versus classical master equations
Gaohan Miao; Wenjie Dou; Joseph Subotnik
https://doi.org/10.1063/1.5000237
Theoretical Methods and Algorithms
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Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
Antoine Carof; Samuele Giannini; Jochen Blumberger
https://doi.org/10.1063/1.5003820
Theoretical Methods and Algorithms
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Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
Stefan Vuckovic; Mel Levy; Paola Gori-Giorgi
https://doi.org/10.1063/1.4997311
Surfaces, Interfaces, and Materials
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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
https://doi.org/10.1063/1.5001205
Articles
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Two states or not two states: Single-molecule folding studies of protein L
Haim Yuval Aviram; Menahem Pirchi; Yoav Barak; Inbal Riven; Gilad Haran
https://doi.org/10.1063/1.4997584
Theoretical Methods and Algorithms
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Exact exchange-correlation potentials of singlet two-electron systems
Ilya G. Ryabinkin; Egor Ospadov; Viktor N. Staroverov
https://doi.org/10.1063/1.5003825
Theoretical Methods and Algorithms
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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
https://doi.org/10.1063/1.4999455
Articles
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Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals
Giovanni Rillo; Miguel A. Morales; David M. Ceperley; Carlo Pierleoni
https://doi.org/10.1063/1.5001387
Theoretical Methods and Algorithms
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Resonant-convergent second-order nonlinear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theory
Tobias Fahleson; Patrick Norman
https://doi.org/10.1063/1.4991616
Polymers and Soft Matter
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Two-dimensional mixture of amphiphilic dimers and spheres: Self-assembly behaviour
Santi Prestipino; Gianmarco Munaò; Dino Costa; Giuseppe Pellicane; Carlo Caccamo
https://doi.org/10.1063/1.4995549
Surfaces, Interfaces, and Materials
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Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface
F. Bouakline; U. Lorenz; G. Melani; G. K. Paramonov; P. Saalfrank
https://doi.org/10.1063/1.4994635
Surfaces, Interfaces, and Materials
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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
https://doi.org/10.1063/1.4999135
Liquids, Glasses, and Crystals
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Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids
Skanda Vivek; Eric R. Weeks
https://doi.org/10.1063/1.4996733
Theoretical Methods and Algorithms
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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
https://doi.org/10.1063/1.4997723

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