News
Call for Nominations: APS Earle K. Plyler Prize and Irving Langmuir Award
Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics
Nomination Deadline Late Spring
The JCP-sponsored APS Plyler Prize recognizes significant contributions to molecular spectroscopy and dynamics.
The prize includes:
- $10,000
- Travel expenses up to $1000
- Presentation ceremony at APS March
- Lectureship at APS March
- Invitation to contribute a Perspective article to JCP
For more information and to submit a nomination please see the APS website.
Irving Langmuir Award in Chemical Physics
Nomination Deadline Late Spring
The JCP-sponsored APS Langmuir Award recognizes outstanding interdisciplinary work in chemical physics in the spirit of Irving Langmuir.
The prize includes:
- $5,000
- Travel expenses up to $1000
- Presentation ceremony at APS March
- Lectureship at APS March
- Invitation to contribute a Perspective article to JCP
For more information and to submit a nomination please see the APS website.
Please welcome new Associate Editor, Francesco Sciortino to The Journal of Chemical Physics:
Francesco is currently a professor at the University of Rome, La Sapienza. Professor Sciortinio has been the mentor of several Master, Ph.D., and Post-doc students, has organized several conferences and workshops, and has served in several international committees. During his career he has worked on the thermodynamics of anomalous liquids, liquid-liquid transition in water and tetrahedral liquids, cluster phases, multiple critical points, aging phenomena, percolation and phase transitions in complex fluids, glass transition in supercooled liquid, and aggregation phenomena in colloidal systems. Professor Sciortino’s recent research has focused on colloidal gels, patchy colloidal particle and all-DNA smart gels.
Please join The Journal of Chemical Physics in welcoming Professors Emily Weiss, Xiaoyang Zhu, Jennifer Ogilvie, Lasse Jensen and Lai-Sheng Wang as Associate Editors:
Emily is a Professor of Chemistry at Northwestern University. Professor Weiss’s research involves a variety of fields including understanding the mechanisms of energy conversion within hybrids of inorganic nanostructures and organic molecules, colloidal photocatalysis, and the photophysical characterization of mixed-dimensional heterojunctions to name a few. Professor Weiss has earned the Early Career Award in Experimental Physical Chemistry from the Physical Chemistry Division of ACS (2018), was the Distinguished Women in Science Seminar Speaker at Stanford University (2016) and was a National Finalist for the Blavatnik Award for Young Scientists (2019).
Xiaoyang is a Professor of Chemistry at Columbia University. His honors include the Cottrell Scholar Award, the Friedrich Wilhelm Bessel Award and the Vannevar Bush Faculty Fellow Award from DOD. Professor Zhu’s research interests lie in experimental physical and materials and his research group’s studies photophysics, light-matter interaction, ultrafast spectroscopy, and solar energy conversion. His research uses experimental techniques such as time-resolved photoemission spectroscopy, transient absorption, femtosecond nonlinear optical spectroscopies and time-resolved fluorescence spectroscopies and microscopies.
Jennifer is a Professor of Physics, Biophysics, and Macromolecular Science and Engineering at the University of Michigan. Professor Ogilvie studies the dynamics of biological systems over a diverse range of time and length-scales using the combined tools of nonlinear spectroscopy and microscopy. At the nanometer scale, her group uses ultrafast nonlinear spectroscopy to explore the role of protein dynamics in evolution’s search for protein structures that meet the challenges of biological function.
Lasse is a Professor of Chemistry at Pennsylvania State University. Professor Jensen’s teaching interests lie in physical, quantum and computational chemistry. His research group specializes in theoretical chemistry and involves developing new methods for simulations of metal-molecule interactions. Professor Jensen’s group seeks to use computer simulations to gain a fundamental understanding of the underlying physics and chemistry and are particularly interested in understanding the optical properties of molecules at the interface of plasmonic nanomaterials.
Lai-Sheng is a Professor of Chemistry at Brown University. As an experimental physical chemist, Professor Wang is interested in the study of nanoclusters and solution-phase chemistry in the gas phase. Professor Wang’s research focuses on the study of the fundamental behaviors of nanoclusters using photoelectron spectroscopy and computational techniques. Research in his group has led to the discovery of golden buckyballs and the smallest golden pyramid, as well as aromatic clusters and planar boron clusters. Dr. Wang’s group has also pioneered spectroscopic studies in the gas-phase of free multiply-charged anions and complex solution-phase anions, such as metal complexes, redox species, and biologically-relevant molecules.
We look forward to having Emily Weiss, Xiaoyang Zhu, Jennifer Ogilvie, Lasse Jensen and Lai-Sheng Wang with us!
Join Us in Congratulating Marsha I. Lester, JCP Editor-in-Chief, for the 2018 ACS Philadelphia Section Award
JCP Editor-in-Chief, Professor Marsha I. Lester, was recognized by the Philadelphia Section of the ACS with their 2018 section award as "an individual, 'who, by conspicuous scientific achievement through research, has made important contributions to man's knowledge and thereby aided the public appreciation of the profession.' " (From the section website)
Prof. Lester gave her award lecture, entitled "Exploring Uncharted Regions of Atmospheric Reaction Pathways," at the University of Pennsylvania on October 16, 2018. Please join us in congratulating her for this well-deserved honor!
Join us for the JCP Reception at ACS Fall 2018!
The reception will take place on Monday Aug 20, 5:30-7:30 pm at Legal Harborside (just a short 10 minute walk from the Convention Center). In addition to food, drink, and enjoying good company, we will celebrate the tenure of Editor-in-Chief Marsha Lester and we will make an important announcement about the Journal.
20 August 2018
5:30 – 7:30 pm
Legal Harborside
270 Northern Avenue
Boston, MA 02210
All are welcome. Please RSVP through the link below:
https://scitationinfo.org/p/1XPS-94Q/jcp-reception-acs-fall-2018
We hope to see you there!
JCP Welcomes New Associate Editor Qiang Shi
Professor Qiang Shi
Chinese Academy of Sciences
Institute of Chemistry
Zhongguancun Beijing 100190 P. R. China
Qiang’s website
Qiang received his Ph.D. in 2000 from University of Science and Technology of China. Following postdoctoral appointments at University of Michigan and University of Utah, Qiang joined the Institute of Chemistry of the Chinese Academy of Sciences (ICCAS) in 2007, and he is currently a Professor of Chemistry at ICCAS.
Qiang’s research focuses on theoretical studies of quantum dynamics in condensed phases. He specializes in developing new semiclassical and generalized quantum master equation methods to simulate quantum mechanical effects in the nuclear motion, charge and excitation energy transfer dynamics, and related spectroscopic phenomena.
The JCP Editors' Choice collection for 2016 has been chosen! View it here.
New JCP policy regarding distribution of potential energy surfaces
It has been brought to our attention that papers reporting new potential energy surfaces vary significantly in terms of how conveniently the new surface is made available for others to use. Some authors provide complete details of their potential so that readers can code it for themselves. Others say that the potential can be obtained from the authors on request, and yet others provide a computer program to calculate the potential as supplementary information. For the benefit of the field, the JCP Editors feel that this lack of uniformity should be eliminated; thus, we have a new policy for the Journal of Chemical Physics.
Because the details of a potential energy surface are often rather complicated, involving long equations and even longer lists of fitted parameters, it would be inappropriate to insist that these details be given in the manuscript itself. Authors of the published manuscript may move to different institutions and change their email addresses, or even leave the field altogether, after their manuscript is published. For these reasons it would not be sufficiently reliable to require that authors make their potentials available upon request. A well-documented computer program that actually generates the potential energy surface described in the manuscript is the simplest way to ensure that the potential can be used by others; therefore, we have decided to make it our new policy. The policy will make the potential immediately available for dynamical studies, which is the point in developing a potential energy surface.
We shall, therefore, require that, unless the potential is simple enough to be reconstructed SOLELY from the information given in the paper, all submitted manuscripts on new potential energy surfaces from this point on must include a tape archive file (PES.tar) containing a computer program that can be used to generate the potential, and preferably also its forces, for use in classical trajectory calculations.
This computer program can be written in any modern computer language, but the authors must specify the compiler (and its version number. Further, the program must be accompanied by example input and output files that reproduce some of the key results presented in the manuscript. The PES.tar file will be made available to the referees for review. If the manuscript is accepted for publication, we will publish the file as supplementary material.
JCP Editor-in-Chief Marsha I. Lester elected to the National Academy of Science
Please join us in congratulating our own Marsha Lester for being elected to the National Academy of Sciences. This richly deserved recognition of "distinguished and continuing achievements in original research" is one of the highest honors a scientist can receive. Congratulations Marsha!
JCP Associate Editor Angelos Michaelides: 2016 Corday-Morgan Prize Winner!
Please join us in congratulating JCP Associate Editor Angelos Michaelides, who was awarded the 2016 Corday-Morgan Prize for "the development of computational methods and applications that have significantly advanced understanding of several important chemical systems." Congratulations Angelos, for the well-deserved recognition!
JCP Welcomes New Associate Editor Mark D. Ediger
The Journal of Chemical Physics is pleased to announce the appointment of Professor Mark D. Ediger as Associate Editor. Mark is Professor of Chemistry at the University of Wisconsin-Madison. His expertise is in experimental studies of liquids, glasses, and polymers. His research seeks to develop a molecular-level understanding of structure and dynamics in polymeric materials and low molecular weight glass formers. He is the recipient of recent high-profile awards, including the 2015 Polymer Physics Prize from the American Physical Society and the 2013 American Chemical Society Joel Henry Hildebrand Award in the Theoretical & Experimental Chemistry of Liquids. He joins an already distinguished group of Associate Editors and will be an exceptional addition to the JCP team.
Read Mark’s JCP Perspective: Supercooled Liquids and Glasses.
New Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
This perspective focuses on conceptual and computational aspects of the potential energy landscape framework. It has two objectives: first, to summarize some key developments of the approach and second, to illustrate how such techniques can be applied using a specific example that exploits knowledge of pathways. Recent developments in theory and simulation within the landscape framework are first outlined, including methods for structure prediction, analysis of global thermodynamic properties, and treatment of rare event dynamics. We then develop a connection between the kinetic transition network treatment of dynamics and a potential of mean force defined by a reaction coordinate. The effect of projection from the full configuration space to low dimensionality is illustrated for an atomic cluster. In this example, where a relatively successful structural order parameter is available, the principal change in cluster morphology is reproduced, but some details are not faithfully represented. In contrast, a profile based on configurations that correspond to the discrete path defined geometrically retains all the barriers and minima. This comparison provides insight into the physical origins of “friction” effects in low-dimensionality descriptions of dynamics based upon a reaction coordinate.
New Special Topic: Supramolecular Self-Assembly at Surfaces
Supramolecular self-assembly at surfaces is one of the most exciting and active fields in Surface Science today. Applications can take advantage of two key properties: (i) versatile pattern formation over a broad length scale and (ii) tunability of electronic structure and transport properties, as well as frontier orbital alignment. It provides a new frontier for chemical physics as it uniquely combines the versatility of organic synthesis and the physics of interfaces. The Journal of Chemical Physics is pleased to publish this Special Topic Issue, showcasing recent advances and new directions.
New Perspective: Vibrational-induced steric effects in bimolecular reactions
The concept of preferred collision geometry in a bimolecular reaction is at the heart of reaction dynamics. Exemplified by a series of crossed molecular beam studies on the reactions of a C–H stretch-excited CHD3(v 1 = 1) with F, Cl, and O(3P) atoms, two types of steric control of chemical reactivity will be highlighted. A passive control is governed in a reaction with strong anisotropic entry valley that can significantly steer the incoming trajectories. This disorientation effect is illustrated by the F and O(3P) + CHD3(v 1 = 1) reactions. In the former case, the long-range anisotropic interaction acts like an optical “negative” lens by deflecting the trajectories away from the favored transition-state geometry and, thus, inhibiting the bond rupture of the stretch-excited CHD3. On the contrary, the interaction between O(3P) and CHD3(v 1 = 1) behaves as a “positive” lens by funneling the large impact-parameter collisions into the cone of acceptance and thereby enhancing the reactivity. As for reactions with relatively weak anisotropic interactions in the entry valley, an active control can be performed by exploiting the polarization property of the infrared excitation laser to polarize the reactants in space, as demonstrated in the reaction of Cl with a pre-aligned CHD3(v 1 = 1) reactant. A simpler case, the end-on versus side-on collisions, will be elucidated for demonstrating a means to disentangle the impact-parameter averaging. A few general remarks about some closely related issues, such as mode-, bond-selectivity, and Polanyi’s rules, are made.
JCP in the News: Articles Recently Featured in the Press
Ostwald ripening in multiple-bubble nuclei
Hiroshi Watanabe, Masaru Suzuki, Hajime Inaoka and Nobuyasu Ito
J. Chem. Phys. 141, 234703 (2014)
Read the Press Release
Asymmetric Coulomb fluids at randomly charge dielectric interfaces: Anti-fragility, overcharging, and charge inversion
Ali Naji, Malihe Ghodrat, Haniyeh Komaie-Moghaddam and Rudolf Podgornik
J. Chem. Phys. 141, 174704 (2014)
Read the Press Release
Fragmentation mechanism of UV-excited peptides in the gas phase
Aleksandra V. Zabuga, Michael Z. Kamrath, Oleg V. Boyarkin and Thomas R. Rizzo
J. Chem. Phys. 141, 154309 (2014)
Read the Press Release
Molecular interactions with ice: Molecular embedding, adsorption, detection, and release
K. D. Gibson, Grant G. Langlois, Wenxin Li, Daniel R. Killelea and S. J. Sibener
J. Chem. Phys. 141, 18C514 (2014)
Read the Press Release
JCP Congratulates Associate Editor David Sherrill on being elected fellow of the AAAS
The Journal of Chemical Physics congratulates Associate Editor David Sherrill on being elected Fellow of the American Association for the Advancement of Science (AAAS), 2014. Prof. Sherrill has been elected in recognition of his “notable advances in electronic structure theory and their application in seminal studies of non-covalent pi interactions.”
Congratulations to Majed Chergui, recipient of the JCP Sponsored Plyler Prize
The Journal of Chemical Physics is proud to congratulate Majed Chergui on receiving the 2015 Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics, which recognizes outstanding research and notable contributions to the field of molecular spectroscopy and dynamics. Prof. Chergui has been recognized “for developing new methods and redefining the boundaries of molecular spectroscopy through extending the temporal and spectral range, and for his pioneering work in ultrafast X-Ray spectroscopy for studies in solution and the solid state.” Prof. Chergui will receive the award at the 2015 APS March Meeting in March in San Antonio, Texas.
New Perspective: The Asakura Oosawa model: A colloid prototype for bulk and interfacial phase behavior
Abstract: In many colloidal suspensions, the micrometer-sized particles behave like hard spheres, but when non-adsorbing polymers are added to the solution a depletion attraction (of entropic origin) is created. For 60 years, the Asakura-Oosawa model, which simply describes the polymers as ideal soft spheres, has been an archetypical description for the statistical thermodynamics of such systems, accounting for many features of real colloid-polymer mixtures very well. While the fugacity of the polymers (which controls their concentration in the solution) plays a role like inverse temperature, the size ratio of polymer versus colloid radii acts as a control parameter to modify the phase diagram. When this ratio is large enough, a vapor-liquid like phase separation occurs at low enough colloid packing fractions, up to a triple point where a liquid-solid two-phase coexistence region takes over. For smaller ratios, the critical point of the phase separation and the triple point merge, resulting in a single two-phase coexistence region between fluid and crystalline phases (of “inverted swan neck”-topology, with possibly a hidden metastable phase separation). Furthermore, liquid-crystalline ordering may be found if colloidal particles of non-spherical shape (e.g., rod like) are considered. Also interactions of the particles with solid surfaces should be tunable (e.g., walls coated by polymer brushes), and interfacial phenomena are particularly interesting experimentally, since fluctuations can be studied in the microscope on all length scales down to the particle level. Because of its simplicity, this model has become a workhorse for both analytical theory and computer simulation. Recently, generalizations addressing dynamic phenomena (phase separation, crystal nucleation, etc.) have become the focus of studies. Read the Perspective.
New Perspective: Markov Models for long-timescale biomolecular dynamics
Abstract: Molecular dynamics simulations have the potential to provide atomic-level detail and insight to important questions in chemical physics that cannot be observed in typical experiments. However, simply generating a long trajectory is insufficient because researchers must be able to transform the data in a simulation trajectory into specific scientific insights. Although this analysis step has often been taken for granted, it deserves further attention as large-scale simulations become increasingly routine. In this perspective, we discuss the application of Markov models to the analysis of large-scale biomolecular simulations. We draw attention to recent improvements in the construction of these models as well as several important open issues. In addition, we highlight recent theoretical advances that pave the way for a new generation of models of molecular kinetics. Read the Perspective.
JCP in the News: Article Recently Featured in the Press
Towards bio-silicon interfaces: Formation of an ultra-thin self-hydrated artificial membrane composed of dipalmitoylphosphatidylcholine (DPPC) and chitosan deposited in high vacuum from the gas-phase
María J. Retamal, Marcelo A. Cisternas, Sebastian E. Gutierrez-Maldonado, Tomas Perez-Acle, Birger Seifert, Mark Busch, Patrick Huber and Ulrich G. Volkmann
J. Chem. Phys. 141, 104201 (2014)
Read the Press Release
Congratulations to JCP Associate Editor Patricia Thiel: 2014 winner of the AVS Medard W. Welch Award
The Journal of Chemical Physics is proud to congratulate Patricia Thiel, Associate Editor of JCP, on receiving the 2014 AVS Medard W. Welch Award, which recognizes outstanding research in the fields of materials, interfaces, and processing. She has been recognized for her “seminal contributions to the understanding of quasicrystalline surfaces and thin-film nucleation and growth.” Prof. Thiel will receive the award at the 2014 AVS 61st International Symposium & Exhibition this November in Baltimore.
JCP 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, the 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.
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 behavior, 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 infrared 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-in-Chief 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