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vegaJCP Welcomes New Associate Editor Carlos Vega

Carlos Vega, from the Universidad Complutense, Madrid, has joined the JCP team as a new Associate Editor. Carlos is a Professor of Physical Chemistry and leads the statistical dynamics of molecular fluids research group at the University. His research involves exploration of the fluid-solid equilibrium using computer simulations. His recent work was focused on water, with special interest into the calculation of its phase diagram and the development of simple potential models to describe the complex thermodynamic behavior of this simple molecule.


New Perspective: Fifty years of density functional theory in chemical physics
Axel D. Becke

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development. Read the Perspective


New Special Topic: Advances in Density Functional Theory

This Special Topic of The Journal of Chemical Physics on Advances in Density Functional Theory contains a Preface, Retrospective article, Perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It has been fifty years since the publication of the Hohenberg-Kohn paper, which, along with the Kohn-Sham paper one year later, laid the foundation for the field. The preface by Yang introduces the special topic and gives interesting insight regarding DFT’s impact over the years. In the editorial article of Kohn and Sherrill, Kohn shares a retrospective of his personal interaction with leading quantum chemists. The perspective article of Becke gives a review of the past developments as well as a forward projection of the field. This Special Topic captures the current state of understanding of DFT and the most exciting recent methodology developments. We hope that this will be a valuable resource to the community that may help to set the stage for future research in this important and thriving field.

Browse the Special Topic


JCP in the News: Articles Recently Featured in the Press

Model reduction for slow-fast stochastic systems with metastable behavior
Maria Bruna, S. Jonathan Chapman, and Matthew J. Smith
J. Chem. Phys. 140, 174107 (2014)
Read the Press Release

Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonance
Salvatore Mamone, Maria Concistrè, Elisa Carignani, Benno Meier et.al.
J. Chem. Phys. 140, 194306 (2014)
Read the Press Release


Call for Nominations for the 2015 Plyler Prize

The Earl K. Plyler Prize for Molecular Spectroscopy and Dynamics is given every year by the American Physical Society to recognize and encourage notable contributions to the field. The Journal of Chemical Physics proudly sponsors the Plyler Prize and would like to call on the Chemical Physics community to nominate qualified scientist for this award. The deadline for submission of nominations is July 1, 2014. For more information on the nomination and selection process see the APS website.


New Perspective: Bimolecular chemical reaction dynamics in liquids

Bimolecular reactions in the gas phase exhibit rich and varied dynamical behaviour, but whether a profound knowledge of the mechanisms of isolated reactive collisions can usefully inform our understanding of reactions in liquid solutions remains an open question. The fluctuating environment in a liquid may significantly alter the motions of the reacting particles and the flow of energy into the reaction products after a transition state has been crossed. Recent experimental and computational studies of exothermic reactions of CN radicals with organic molecules indicate that many features of the gas-phase dynamics are retained in solution. However, observed differences may also provide information on the ways in which a solvent modifies fundamental chemical mechanisms. This perspective examines progress in the use of time-resolved infra-red spectroscopy to study reaction dynamics in liquids, discusses how existing theories can guide the interpretation of experimental data, and suggests future challenges for this field of research. Read the Perspective.


New Perspective: Tipping the scales: Search for drifting constants from molecular spectra

In this Perspective, the authors review molecular species that are of specific interest in the search for a drifting proton-to-electron mass ratio μ. In particular, they outline the procedures that are used to calculate the sensitivity coefficients for transitions in these molecules and discuss current searches. These methods have led to a rate of change in μ bounded to 6 × 10−14/yr from a laboratory experiment performed in the present epoch. On a cosmological time scale, the variation is limited to |Δμ/μ| < 10−5 for look-back times of 10–12× 109 years and to |Δμ/μ| < 10−7 for look-back times of 7× 109 years. The last result, obtained from high-redshift observation of methanol, translates into μ ̇ /μ=(1.4±1.4)×10-17/yr if a linear rate of change is assumed. Read the Perspective.


New Perspective: Structural dynamics in condensed matter mapped by femtosecond x-ray diffraction

Ultrashort soft and hard x-ray pulses are sensitive probes of structural dynamics on the picometer length and femtosecond time scales of electronic and atomic motions. Recent progress in generating such pulses has initiated new directions of condensed matter research, exploiting a variety of x-ray absorption, scattering, and diffraction methods to probe photoinduced structural dynamics. Atomic motion, changes of local structure and long-range order, as well as correlated electron motion and charge transfer have been resolved in space and time, providing a most direct access to the physical mechanisms and interactions driving reversible and irreversible changes of structure. This perspective combines an overview of recent advances in femtosecond x-ray diffraction with a discussion on ongoing and future developments. Read the Perspective


Congratulations to Marsha I. Lester, recipient of the 2014 Garvan-Olin Medal

The Journal of Chemical Physics is proud to congratulate Marsha I. Lester, Editor of JCP, on receiving the 2014 Francis P. Garvan-John M. Olin Medal which recognizes distinguished service to chemistry by women chemists. Prof. Lester will be honored at an awards ceremony at the Spring ACS National Meeting in Dallas.


Congratulations to Lai-Sheng Wang, recipient of the 2014 Plyler Prize

The Journal of Chemical Physics is pleased to congratulate Lai-Sheng Wang on being awarded the Earle K Plyler Prize for Molecular Spectroscopy & Dynamics "for advancing the chemistry and physics of metal clusters using photoelectron spectroscopy, and for innovative development of cluster sources and photoelectron techniques." Prof. Wang will receive the award at the 2014 APS March Meeting in Denver.


DCP Focus Symposia at 2014 March Meeting

The Division of Chemical Physics is organizing five focus sessions at the 2014 March Meeting of the American Physical Society in Denver. Abstracts for contributed talks may be submitted on the APS website until November 15, 2013. The five sessions are:

  • Quantum Control of Molecular, Nano, and Plasmonic Materials
  • Surface Chemistry and Catalysis
  • Solvation, Dynamics, and Reactivity in Complex Environments
  • Recent Advances in Density Functional Theory
  • Charge and Energy Transfer for Renewable Energy

For a list of invited speakers see the APS-DCP website.


JCP in the News: Articles Recently Featured in the Press

Catalytic micromotor generating self-propelled regular motion through random fluctuation
Daigo Yamamoto, Atsushi Mukai, Naoaki Okita, Kenichi Yoshikawa and Akihisa Shioi
J. Chem. Phys. 139, 034705 (2013)
Read the Press Release

Understanding the relationship between molecular order and charge transport properties in conjugated polymer based organic blend photovoltaic devices
Sebastian Wood, Jong Soo Kim, David T. James, Wing C. Tsoi, Craig E. Murphy and Ji-Seon Kim
J. Chem. Phys. 139, 064901 (2013)
Read the Press Release


New Perspective: Coulomb fluids - Weak coupling, strong coupling, in between and beyond

This Perspective presents a personal view on the current state of statistical mechanics of Coulomb fluids with special emphasis on the interactions between macromolecular surfaces, concentrating on the weak and the strong coupling limits. Both are introduced for a (primitive) counterion-only system in the presence of macroscopic, uniformly charged boundaries, where they can be derived systematically. Later it is shown how this formalism can be generalized to the cases with additional characteristic length scales that introduce new coupling parameters into the problem. Read the Perspective.


2013 Nobel Prize in Chemistry

The Journal of Chemical Physics congratulates the 2013 Nobel Laureates in Chemistry, Martin Karplus, Michael Levitt, and Arieh Warshel "for the development of multiscale models for complex chemical systems."


New Perspective: Reaches of chemical physics in biology by Martin Gruebele and D. Thirumalai

In this introduction to the special topic section on chemical physics of biological systems, the authors consider a wide range of contributions, all the way from the molecular level, to molecular assemblies, chemical physics of the cell, and finally systems-level approaches, based on the contributions to this special issue. Chemical physicists can look forward to an exciting future where computational tools, analytical models, and new instrumentation will push the boundaries of biological inquiry. Read the Perspective.


New Perspective: Coarse-grained models for biomolecular system by W.G. Noid

This perspective surveys the rapidly developing landscape of CG models for biomolecular systems. In particular, this review seeks to provide a balanced, coherent, and unified presentation of several distinct approaches for developing CG models, including top-down, network-based, native-centric, knowledge-based, and bottom-up modeling strategies. Read the Perspective.


Happy 80th Anniversary to The Journal of Chemical Physics!

The Journal of Chemical Physics is proud to be celebrating its 80th year as the leading and most cited journal in chemical physics. Celebrate the work that has been published in the journal since 1933 and view the 80th Anniversary Collection.


New Special Topic: Chemical Physics of Biological Systems

The Journal of Chemical Physics is pleased to announce a special topic section on the Chemical Physics of Biological Systems. This special topic will showcase the far reaches of the experimental, theoretical, and computational tools in physical chemistry and chemical physics that tackle problems of fundamental importance in biology. It features a wide range of contributions, all the way from the molecular level, to molecular assemblies, chemical physics of the cell, and systems-level approaches that captures the excitement in all of these rapidly growing areas. Martin Gruebele and Dave Thirumalai served as Guest Editors and worked with JCP Editor John Straub to produce this section. Read this issue online.


impact factorThe Journal of Chemical Physics Retains the Top Spot as the Most Highly Cited Journal in the Atomic, Molecular, and Chemical Physics Category
Journal metrics just released by Thomson Reuters*, once again show JCP to be the most highly cited journal tracked in the Atomic, Molecular, and Chemical Physics Category, with 188,038 total citations in 2012.
IMPACT FACTOR: 3.164
Read more.
*2012 Journal Citation Reports (Thomson Reuters, 2013)


Special Topic: Glass Transition

The Journal of Chemical Physics is pleased to announce a special topic section on the Glass Transition. This section provides a timely discussion of modern developments in our understanding of the behavior of supercooled liquids and amorphous materials, which have implications in diverse fields ranging from biology to materials science. In spite of decades of intense theoretical and experimental study, the fundamental causes of vitrification are still debated. David Reichman served as Guest Editor and worked with James Skinner and other JCP Associate Editors to produce this section.


JCP welcomes three new Associate Editors in 2013

Peter Hamm from the University of Zurich, Angelos Michaelides from University College London, and Patricia A. Thiel from Iowa State University.


CrossMark implemented on AIP journals

crossmarkAIP Publishing is dedicated to scientific accuracy and integrity and as a result has implemented CrossMark on its publications. As of December 2012, a CrossMark logo will appear on an HTML page or PDF file indicating that the publisher is maintaining the published document through any updates, corrections, enhancements, retractions, and other such changes. Clicking the CrossMark logo reveals status information about the document and tells readers whether they are accessing the most recent and reliable version or not. A link to any updated version will be included. You can learn more about CrossMark from the CrossRef website.


Special Topic: Nonadiabatic Dynamics

The Journal of Chemical Physics is pleased to announce a special topic section on Nonadiabatic Dynamics. This section provides a timely discussion of modern developments, applications, and challenges in dynamics beyond the Born-Oppenheimer approximation. Xiaosong Li and Oleg Prezdho served as Guest Editors and worked with JCP Associate Editors Ernest Davidson and Todd Martinez to produce this section. This Special Topic leads off with a Perspective: Nonadiabatic Dynamics Theory by John C. Tully.


Special Topic: Photochemistry at Surfaces

The Journal of Chemical Physics is pleased to announce a special topic section on Photochemistry at Surfaces. Essays in this section present personal perspectives on the field and provide an overview of promising areas for future research on photo-initiated processes at surfaces using advanced experimental techniques. JCP Associate Editor Horia Metiu served as Editor of this section.


Congratulations to JCP award winning authors

Congratulations to the ACS 2013 Award winners including JCP prominent and recent authors.

Congratulations to the AAAS 2012 Fellows, including prominent and recent JCP authors.

JCP congratulates Associate Editor James Skinner, Pablo G. Debenedetti, and Monica Olvera de la Cruz on their election to the National Academy of Sciences.

Congratulations to the APS 2013 Award winners including JCP prominent and recent authors.

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