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Editorial pubs.acs.org/JPCB

Editorial for January 2016 for JPC A/B/C

B

Dynamics. Although we have limited capacity for special issues, we continue to seek suggestions for new special issues that highlight leading-edge research in physical chemistry. Feature Articles. Thirty-two Feature Articles published in the journal during 2015 are listed in Table 3. For JPC A, Feature Article topics have included organic aerosols, interstellars anions, proton accommodation at water surfaces, multilayer TDHF, state-resolved reactivities, matrix isolation studies, fast photoinduced reactions, and XSAPT methods. For JPC B, topics have included protein−protein interfaces, ionic liquids, DNA damage, correlations in liquids, rate theories, metalloproteins, vibrational energy transfer, and chiral SFG. For JPC C, the topics have been photovoltaics, porous silica, photoelectrodes, nanoparticles at liquid/liquid interfaces, atomic diffusion in metal nanocrystals, photoelectrochemical hydrogen production, nonlinear optical microscopy, sum frequency generation, oxygen electrode reactions, hybrid perovskite semiconductors, band gap engineering in perovskites, perovskite photovoltaics theory, condensed phase carbonate mixtures, and iron nitrides. Authors or readers who have ideas for possible Special Issues, Virtual Issues, or Feature Articles are encouraged to contact one of the editors. Viewpoint Articles. We added Viewpoint Articles as another publication type this year. There have been several published in JPC Letters as well as one in JPC A, which focused on the International Symposium on Molecular Spectroscopy held at the University of Illinois at Urbana-Champaign in June (2015, 119 (37), 9570 DOI 10.1021/acs.jpca.5b07385). JPC Lectureships. The JPC Lectureships are awards given to younger scientists from any country who have a record of publishing in JPC, are members of the Physical Division of the ACS, and have made major impacts on the field of physical chemistry in the research areas associated with each journal section. The 2015 JPC Lectureships were awarded to JPC A: Christine M. Aikens, Kansas State University JPC B: Joseph E. Subotnik, University of Pennsylvania JPC C: Prashant K. Jain, University of Illinois at UrbanaChampaign Each award winner gave a terrific lecture at the ACS National Meeting in Boston in a session that immediately preceded the joint JPC/Physical Division reception on Tuesday evening. We will be awarding the JPC Lectureships again in 2016 and look forward to the lectures, which will be given at the Fall ACS National Meeting in Philadelphia. Social Media. We continue to maintain an active presence on Twitter (@JPhysChem) and Facebook (http://www.facebook. com/home.php?#!/JournalofPhysicalChemistry). If you have news of broad interest to the physical chemistry community, please contact the Coordinating Editor, Davine Henderson, at [email protected]. We thank our JPC office staff in Evanston, the Deputy Editor Assistants, and the many Journal Assistants for their tireless work to make the journal run smoothly and efficiently. We are

est wishes for the New Year to the authors, readers, and reviewers of The Journal of Physical Chemistry (JPC). This year we celebrate the 120th anniversary of the founding of JPC. Only 10 papers were published in the journal in 1896, but the enterprise has grown and grown, and in 2015 we published over 6000 papers. Also, we have the highest number of citations of any of the journals in physical chemistry. We thank the authors and reviewers of the journal for continuing to support this worldwide community effort. Our journal editors are both accomplished scientists and hard-working editors, so it is not surprising that there have been several transitions among our editors in 2015. Jim Lisy and Mike Duncan retired from their duties as Senior Editors after each serving the Journal for extended periods (Lisy for 10 years, Duncan for 17 years). These two were terrific editors in all respects, and we will sorely miss them. Several new Senior Editors have been appointed including Andy Gewirth (University of Illinois at Urbana-Champaign), Kwang Kim (UNIST, Korea), and most recently Amy Mullin (University of Maryland). We welcome them to our group. We hope to have a new Managing Editor in place in early 2016. The Deputy Editors of JPC play a major role in journal operations, providing key leadership in selecting invited content and in handling appeals. These are Anne McCoy (now at the University of Washington), Deputy Editor of JPC A, Joan-Emma Shea (University of California at Santa Barbara), Deputy Editor of JPC B, and Cathy Murphy (University of Illinois at UrbanaChampaign) as Deputy Editor of JPC C. Unfortunately Zachary Pozun, Managing Editor, has recently left to take a research position in the government. We wish him well in his new career. ACS Editors’ Choice, Open Access. ACS Editors’ Choice is a program whereby one newly published paper each day from all of ACS journals is posted online and openly accessiblefor all to read (http://pubs.acs.org/editorschoice/). The Editors of the ACS journals suggest papers for this distinction, a committee of Ph.D. chemists at the ACS makes final selections, and the ACS sponsors the costs of open access. We continue to have a large number of JPC papers included in ACS Editors’ Choice (Table 1). We strongly urge our readers to look at the papers that are posted daily in ACS Editors’ Choice. ACS Editors’ Choice is one of several activities that the ACS initiated in 2014 as part of the ACS Open Access Initiative. For complete details see http://acsopenaccess.org/. Special Issues. We published several special issues in 2015, as summarized in Table 2. Festschrift issues were done for William L. Jorgensen, Markku O. Räsänen, Mario Molina, Jacopo Tomasi, Jean-Michel Mestdagh, John R. Miller and Marshall D. Newton, Steven J. Sibener, Branka M. Ladanyi, Biman Bagchi, Wolfgang Lubitz, and three chemists at Argonne National Laboratory, namely, Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner. We also did meeting symposia on Photoinduced Proton Transfer, the 25th Austin Symposium, Current Trends in Clusters and Nanoparticles, and Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction © 2016 American Chemical Society

Published: January 14, 2016 1

DOI: 10.1021/acs.jpcb.5b10813 J. Phys. Chem. B 2016, 120, 1−4

The Journal of Physical Chemistry B

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looking forward to a productive 2016, and we hope that all of you, our authors and reviewers, have a prosperous and successful year!

Editorial

AUTHOR INFORMATION

Notes

Views expressed in this editorial are those of the authors and not necessarily the views of the ACS.

Anne B. McCoy, Deputy Editor Joan-Emma Shea, Deputy Editor Catherine J. Murphy, Deputy Editor George C. Schatz, Editor-in-Chief Table 1. ACS Editors’ Choice Articles Date

Author(s)

Citation

1-Oct-15

Edwin L. Sibert III, Daniel P. Tabor, and James M. Lisy

J. Phys. Chem. A 2015, 119 (41), 10293−10299 DOI: 10.1021/acs.jpca.5b07461

23-Jul-15

Lifen Guo, Huixian Han, Jianyi Ma, and Hua Guo


19-Jun-15

Haobin Wang


27-Jun-15

Huachuan Wang and Yongsheng Leng

J. Phys. Chem. C 2015, 119 (27), 15216−15223 DOI: 10.1021/acs.jpcc.5b02843

16-Jun-15

Ravikumar Thimmappa, Bhuneshwar Paswan, Pramod Gaikwad, Mruthyunjayachari Chattanahalli Devendrachari, Harish Makri Nimbegondi Kotresh, Ramsundar Rani Mohan, Joy Pattayil Alias, and Musthafa Ottakam Thotiyl Kristian B. Ørnsø, Elvar Ö . Jónsson, Karsten W. Jacobsen, and Kristian S. Thygesen


J. Phys. Chem. C 2015, 119 (23), 12792−12800 DOI: 10.1021/jp512627e

21-May-15

Thanh Lam Nguyen, Hyunwoo Lee, Devin A. Matthews, Michael C. McCarthy, and John F. Stanton


15-May-15

Baron Peters

7-May-15

Jun Li, Bin Jiang, Hongwei Song, Jianyi Ma, Bin Zhao, Richard Dawes, and Hua Guo

J. Phys. Chem. B 2015, 119 (21), 6349−6356 DOI: 10.1021/acs.jpcb.5b02547 J. Phys. Chem. A 2015, 119 (20), 4667−4687 DOI: 10.1021/acs.jpca.5b02510

28-Jan-15

Olga Laskina, Holly S. Morris, Joshua R. Grandquist, Zhen Qin, Elizabeth A. Stone, Alexei V. Tivanski, and Vicki H. Grassian

J. Phys. Chem. A 2015, 119 (19), 4489−4497 DOI: 10.1021/jp510268p

25-Apr-15

Paul Stevenson, Christoph Götz, Carlos R. Baiz, Jasper Akerboom, Andrei Tokmakoff, and Alipasha Vaziri

J. Phys. Chem. B 2015, 119 (18), 5824−5831 DOI: 10.1021/acs.jpcb.5b02223

27-Mar-15

Xueyun Zheng, Deyu Liu, Frank-Gerrit Klärner, Thomas Schrader, Gal Bitan, and Michael T. Bowers


22-Mar-15

Afra Panahi and Charles L. Brooks, III


24-Feb-15

Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, and Koichi Yamashita


22-Jan-15

Christian Holse, Christian F. Elkjær, Anders Nierhoff, Jens Sehested, Ib Chorkendorff, Stig Helveg, and Jane H. Nielsen Chen Cai, David J. Stewart, Jonathan P. Reid, Yun-hong Zhang, Peter Ohm, Cari S. Dutcher, and Simon L. Clegg

J. Phys. Chem. C 2015, 119 (5), 2804−2812 DOI: 10.1021/jp510015v J. Phys. Chem. A 2015, 119 (4), 704−718 DOI: 10.1021/jp510525r

Weimin Li, Björn A. Persson, Maxim Morin, Manja A. Behrens, Mikael Lund, and Malin Zackrisson Oskolkova

J. Phys. Chem. B 2015, 119 (2), 503−508 DOI: 10.1021/jp512027j

28-May-15

15-Jan-15

1-Jan-15

2

Article Title Modeling the CH Stretch Vibrational Spectroscopy of M+[Cyclohexane] (M = Li, Na, and K) Ions Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface Multilayer Multiconfiguration Time-Dependent Hartree Theory Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling Chemically Chargeable Photo Battery

Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis Common Features of Extraordinary Rate Theories From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions Size Matters in the Water Uptake and Hygroscopic Growth of Atmospherically Relevant Multicomponent Aerosol Particles Visualizing KcsA Conformational Changes upon Ion Binding by Infrared Spectroscopy and Atomistic Modeling Amyloid β-Protein Assembly: The Effect of Molecular Tweezers CLR01 and CLR03 Membrane Environment Modulates the pKa Values of Transmembrane Helices Organic−Inorganic Hybrid Lead Iodide Perovskite Featuring Zero Dipole Moment Guanidinium Cations: A Theoretical Analysis Dynamic Behavior of CuZn Nanoparticles under Oxidizing and Reducing Conditions Organic Component Vapor Pressures and Hygroscopicities of Aqueous Aerosol Measured by Optical Tweezers Charge-Induced Patchy Attractions between Proteins DOI: 10.1021/acs.jpcb.5b10813 J. Phys. Chem. B 2016, 120, 1−4


Editorial

Table 2. Special Issues Special Issue

Journal Part

Date of Issue

William L. Jorgensen Festschrift Photoinduced Proton Transfer in Chemistry and Biology Symposium 25th Austin Symposium Markku O. Räsänen Festschrift Mario Molina Festschrift Current Trends in Clusters and Nanoparticles Jacopo Tomasi Festschrift Jean-Michel Mestdagh Festschrift John R. Miller and Marshall D. Newton Festschrift Steven J. Sibener Festschrift 100 Years of Combustion Kinetics at Argonne: A Festschrift for Lawrence B. Harding, Joe V. Michael, and Albert F. Wagner Branka M. Ladanyi Festschrift Biman Bagchi Festschrift Wolfgang Lubitz Festschrift Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction Dynamics

JPC B JPC B JPC A JPC A JPC A JPC C JPC A JPC A JPC B JPC C JPC A JPC B JPC B JPC B JPC A

January 22, 2015 February 12, 2015 March 5, 2015 March 19, 2015 May 14, 2015 May 21, 2015 May 28, 2015 June 11, 2015 June 18, 2015 July 2, 2015 July 16, 2015 July 23, 2015 August 27, 2015 October 29, 2015 December 17, 2015

Table 3. Feature and Review Articles Manuscript Title Photovoltaic and Photoelectrochemical Solar Energy Conversion with Cu2O 2D-IR Spectroscopy of Porous Silica Nanoparticles: Measuring the Distance Sensitivity of Spectral Diffusion Heterogeneous Oxidation of Atmospheric Organic Aerosol: Kinetics of Changes to the Amount and Oxidation State of Particle-Phase Organic Carbon Understanding and Manipulating Electrostatic Fields at the Protein−Protein Interface Using Vibrational Spectroscopy and Continuum Electrostatics Calculations Thin-Film Materials for the Protection of Semiconducting Photoelectrodes in Solar-Fuel Generators Assembly of Nanoscale Objects at the Liquid/Liquid Interface

Author(s) David S. Tilley and René Wick Christopher J. Huber, Samuel M. Egger, Ivan C. Spector, Adam R. Juelfs, Christy L. Haynes, and Aaron M. Massari Jesse H. Kroll, Christopher Y. Lim, Sean H. Kessler, and Kevin R. Wilson


Shu Hu, Nathan S. Lewis, Joel W. Ager, Jinhui Yang, James R. McKone, and Nicholas C. Strandwitz Samuel G. Booth and Robert A. W. Dryfe

J. Phys. Chem. C 2015, 119 (43), 24201−24228 DOI: 10.1021/acs.jpcc.5b05976 J. Phys. Chem. C 2015, 119 (41), 23295−23309 DOI: 10.1021/acs.jpcc.5b07733 J. Phys. Chem. B 2015, 119 (40), 12727−12740 DOI: 10.1021/acs.jpcb.5b05506

Juan C. Araque, Jeevapani J. Hettige, and Claudio J. Margulis

Nano Kirkendall Effect Related to Nanocrystallinity of Metal Nanocrystals: Influence of the Outward and Inward Atomic Diffusion on the Final Nanoparticle Structure Physical Modeling of Photoelectrochemical Hydrogen Production Devices Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2−28 Clusters Multilayer Multiconfiguration Time-Dependent Hartree Theory

Zhijie Yang, Nailiang Yang, and Marie-Paule Pileni

Investigating Plasmonic Structure-Dependent Light Amplification and Electronic Dynamics Using Advances in Nonlinear Optical Microscopy Development of Electronic Sum Frequency Generation Spectroscopies and Their Application to Liquid Interfaces Mechanisms of Damage to DNA Labeled with Electrophilic Nucleobases Induced by Ionizing or UV Radiation

Jeremy W. Jarrett, Tian Zhao, Jeffrey S. Johnson, and Kenneth L. Knappenberger, Jr.

Theory, Substantiation, and Properties of Novel Reversible Electrocatalysts for Oxygen Electrode Reactions From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions Computational Treatment of Metalloproteins


Andrew W. Ritchie and Lauren J. Webb

Modern Room Temperature Ionic Liquids, a Simple Guide to Understanding Their Structure and How It May Relate to Dynamics Interstellar Anions: The Role of Quantum Chemistry

Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation Common Features of Extraordinary Rate Theories

Citation J. Phys. Chem. C 2015, 119 (47), 26243−26257 DOI: 10.1021/acs.jpcc.5b08397 J. Phys. Chem. C 2015, 119 (45), 25135−25144 DOI: 10.1021/acs.jpcc.5b05637

Ryan C. Fortenberry

Erno Kemppainen, Janne Halme, and Peter Lund Joseph A. Fournier, Conrad T. Wolke, Mark A. Johnson, Tuguldur T. Odbadrakh, Kenneth D. Jordan, Shawn M. Kathmann, and Sotiris S. Xantheas Haobin Wang

Shoichi Yamaguchi and Tahei Tahara Janusz Rak, Lidia Chomicz, Justyna Wiczk, Kinga Westphal, Magdalena Zdrowowicz, Paweł Wityk, Michał Ż yndul, Samanta Makurat, and Łukasz Golon Elizabeth A. Ploetz and Paul E. Smith Baron Peters

J. Phys. Chem. A 2015, 119 (39), 9941−9953 DOI: 10.1021/acs.jpca.5b05056 J. Phys. Chem. C 2015, 119 (39), 22249−22260 DOI: 10.1021/acs.jpcc.5b06000 J. Phys. Chem. C 2015, 119 (38), 21747−21766 DOI: 10.1021/acs.jpcc.5b04764 J. Phys. Chem. A 2015, 119 (36), 9425−9440 DOI: 10.1021/acs.jpca.5b04355 J. Phys. Chem. A 2015, 119 (29), 7951−7965 DOI: 10.1021/acs.jpca.5b03256 J. Phys. Chem. C 2015, 119 (28), 15779−15800 DOI: 10.1021/acs.jpcc.5b02494 J. Phys. Chem. C, 2015, 119 (27), 14815−14828 DOI: 10.1021/acs.jpcc.5b02375 J. Phys. Chem. B 2015, 119 (26), 8227−8238 DOI: 10.1021/acs.jpcb.5b03948 J. Phys. Chem. B 2015, 119 (25), 7761−7777 DOI: 10.1021/acs.jpcb.5b00741 J. Phys. Chem. B 2015, 119 (21), 6349−6356 DOI: 10.1021/acs.jpcb.5b02547 J. Phys. Chem. C 2015, 119 (21), 11267−11285 DOI: 10.1021/jp510234f

Jelena M. Jaksic, Feihong Nan, Georgios D. Papakonstantinou, Gianluigi A. Botton, and Milan M. Jaksic Jun Li, Bin Jiang, Hongwei Song, Jianyi Ma, Bin Zhao, Richard Dawes, and Hua Guo


Michael R. Nechay, Crystal E. Valdez, and Anastassia N. Alexandrova


3



Editorial

Table 3. continued Manuscript Title Solid-State Physics Perspective on Hybrid Perovskite Semiconductors Matrix-Isolation Studies of Noncovalent Interactions: More Sophisticated Approaches Vibrational Energy Transfer: An Angstrom Molecular Ruler in Studies of Ion Pairing and Clustering in Aqueous Solutions Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic−Inorganic Halide Perovskites Fast Photoinduced Reactions in the Condensed Phase Are Nonexponential Superior Photovoltaic Properties of Lead Halide Perovskites: Insights from First-Principles Theory Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures Proteins at Interfaces Probed by Chiral Vibrational Sum Frequency Generation Spectroscopy Internal Coordinate Molecular Dynamics: A Foundation for Multiscale Dynamics Iron Nitride Family at Reduced Dimensions: A Review of Their Synthesis Protocols and Structural and Magnetic Properties Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

Author(s) Jacky Even, Laurent Pedesseau, Claudine Katan, Mikaël Kepenekian, Jean-Sébastien Lauret, Daniel Sapori, and Emmanuelle Deleporte Leonid Khriachtchev Hailong Chen, Hongtao Bian, Jiebo Li, Xiewen Wen, Qiang Zhang, Wei Zhuang, and Junrong Zheng Aron Walsh Ron Simkovitch, Rinat Gepshtein, and Dan Huppert Wan-Jian Yin, Tingting Shi, and Yanfa Yan Taylor A. Barnes, Jakub W. Kaminski, Oleg Borodin, and Thomas F. Miller, III Elsa C. Y. Yan, Zhuguang Wang, and Li Fu Nagarajan Vaidehi and Abhinandan Jain Sayan Bhattacharyya Ka Un Lao and John M. Herbert

4

Citation J. Phys. Chem. C 2015, 119 (19), 10161−10177 DOI: 10.1021/acs.jpcc.5b00695 J. Phys. Chem. A 2015, 119 (12), 2735−2746 DOI: 10.1021/jp512005h J. Phys. Chem. B 2015, 119 (12), 4333−4349 DOI: 10.1021/jp512320a J. Phys. Chem. C 2015, 119 (11), 5755−5760 DOI: 10.1021/jp512420b J. Phys. Chem. A 2015, 119 (10), 1797−1812 DOI: 10.1021/jp508856k J. Phys. Chem. C 2015, 119 (10), 5253−5264 DOI: 10.1021/jp512077m J. Phys. Chem. C 2015, 119 (8), 3865−3880 DOI: 10.1021/jp510882g J. Phys. Chem. B 2015, 119 (7), 2769−2785 DOI: 10.1021/jp508926e J. Phys. Chem. B 2015, 119 (4), 1233−1242 DOI: 10.1021/jp509136y J. Phys. Chem. C 2015, 119 (4), 1601−1622 DOI: 10.1021/jp510606z J. Phys. Chem. A 2015, 119 (2), 235−252 DOI: 10.1021/jp5098603


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