DCP Focus Symposia at the March Meeting 2017

Focus Session Topics

Advances in Molecular Dynamics Simulation: From Atomistic to Coarse-grained Models

Sessions A25 (Mon AM), C25 (Mon PM), F26 (Tues Mid-day), and K25 (Wed. AM)
Gregory A. Voth (Univ. of Chicago, gavoth@uchicago.edu)
Joan-Emma Shea (UC Santa Barbara, shea@chem.ucsb.edu)
Angel Garcia (Los Alamos National Lab, agarcia@lanl.gov)

This symposium will bring together leading researchers in the area of molecular dynamics (MD) simulation to highlight and assess the current state-of-the-art, as well as the chart out the outlook for its future. MD has made enormous strides forward since the seminal paper of A. Rahman published in Phys. Rev. 136, 405 (1964), describing the first MD simulation of a liquid (argon) for a continuous potential energy function. Indeed, nearly fifty years later the 2013 Nobel Prize in Chemistry was awarded to Karplus, Levitt, and Warshel, primarily for the application of MD to complex molecular systems such as proteins. In just the past 10-15 years, however, great advances have been made in free energy sampling algorithms, long time dynamics, computer speed and MD code scalability, ab initio MD, accurate forcefields, and coarse-graining methods in space and time. Never before has the field of MD simulation been more fertile with new methods, codes, computers, and results. This symposium will broadly cover these numerous advances while highlighting their many applications to realistic and highly complex problems of importance to the experimental community.

Invited Speakers

Name Affiliation Email Area
Michele Parrinello ETH/USI parrinello@phys.chem.ethz.ch Free Energy Sampling
Sharon Glotzer Michigan sglotzer@umich.edu Self-Assembly, GPU MD
Art Voter LANL afv@lanl.gov Long time MD, materials
Peter Bolhuis Amsterdam p.g.bolhuis@uva.nl Multiscale in space/time
Francesco Paesani UCSD fpaesani@ucsd.edu Advanced force fields
Will Noid Penn State wnoid@chem.psu.edu Coarse-graining Theory
Giulia Galli Chicago gagalli@uchicago.edu Ab Initio MD
M. Olvera de la Cruz Northwestern m-olvera@northwestern.edu Soft materials, nano
Shoji Takada Kyoto takada@biophys.kyoto-u.ac.jp CG proteins/nucleic acids
Edward Lyman Delaware elyman@udel.edu Lipids, long time MD
Frank Noé Berlin frank.noe@fu-berlin.de Coarse-graining in time


Spectroscopy and Dynamics of Multi-chromophore Systems

Co-organizers: Greg Scholes (gscholes@princeton.edu)
Tim Berkelbach (tim.berkelbach@gmail.com)
Sessions B25 (Mon Mid-day), E25 (Tues AM), F25 (Tues. Mid-day) and L25 (Wed. Mid-day)

Photoinduced dynamics that occur on femtosecond timescales in multichromophonic systems are interesting and challenging because they are dictated by a balance of free quantum-mechanical evolution and thermal dissipation within a manifold of excited states. Electronic coupling promotes spatial delocalization of excitation but dephasing and disorder compete. Most recently the important role of non-perturbative coupling to molecular vibrations has been recognized. This focus session will explore fundamental advances in theory and experiment and examine their impact in biological light harvesting and energy science.

Sessions/speakers confirmed:

1. Fundamentals
Alex Chin (Cambridge, ac307@cam.ac.uk)
Vanessa Huxter (Univ. Arizona, vhuxter@email.arizona.edu)

2. Atomistic Simulation
David Glowacki (Bristol Uni., glowacki@bristol.ac.uk)
Adam Willard (MIT, awillard@mit.edu)
Alan Aspuru-Guzik (Harvard, alan@aspuru.com)

3. Multichromophores for light harvesting
Gabriela Schlau-Cohen (MIT, gssc@mit.edu)
Roland Mitrić (Würzberg, roland.mitric@uni-wuerzburg.de)

4. Multichromophores and energy science
Pierre Darancet (Argonne NL, pdarancet@anl.gov)
Garry Rumbles (NREL, garry.rumbles@nrel.gov)
Joel Yuen Zhou (UC San Diego, joelyuen@ucsd.edu)

Chemical Physics at the Edges: Probing Materials at the Limits of Space, Time, and Resolution

Co-organizers: Ara Apkarian (UC-Irvine, aapkaria@uci.edu)
Eric Potma (UC-Irvine, epotma@uci.edu)
Sessions S26 (Thurs Mid-day), V26 (Thurs PM), and X26 (Fri AM)

The science we probe is limited by the tools we possess, but by the same token, the sharpening of tools is tantamount to opening new vistas in science. This series of session focuses on the sharpest edge of the tools available to chemical physics: a) Submolecular spatial resolution, made possible through novel methods in scan-probe microscopy, whereby chemical bonds within molecules can be seen and manipulated individually. b) The attosecond frontier in time resolution has now matured to the point of implementation in chemical physics, to clock the motion of valence and core electrons in molecules. The field is vast, yet it is possible to hold a session of vignettes on the edge of the doable in time. c) One of the more exciting frontiers is the combination of the space and time, ultrafast and ultrasmall, to visualize dynamical processes on chemical scales of relevance. This joint front includes spectrally and temporally resolved nanoscopy. Several new methods are coming online in this field, e.g., photo-induced force microscopy, and there already are excellent examples of novel science discovered with these tools.

Session 1: Seeing with Submolecular spatial resolution: Wilson Ho, chair
Wilson Ho, UCI, Inelastic electron tunneling microscopy
Leo Gross, IBM Zurich, Pauli force microscopy
F. S. Tautz, Julich, Scanning tunneling hydrogen microscopy

Session 2: Ultrafast nanospectromicroscopy
Libai Huang, Purdue, Ultrafast nanoscopy from bio to nano
Naomi Ginzberg, Berkeley, Spectroscopy with spatiotemporal resolution
John Papanikolas, UNC, Time resolved microscopy

Session 3: At the attosecond horizon
Stephen Leone, UC-Berkeley, Perspectives on atto-science
Zhengu Chang, Florida, Taming the Attosecond front
H.J. Wormer, ETH-Zurich, Attosecond science in the liquid phase

Frontiers at Interfaces: Probing the Mechanisms of Surface Reactions and Interfacial Carrier Dynamics

Co-organizers: Robert Baker (OSU), Xiaoyang Zhu (Columbia)
Sessions R25 (Thurs AM), S25 (Thurs Mid-day), V25 (Thurs PM), and X25 (Fri AM)

This series of focus sessions will consider the molecular mechanisms of surface reactions and charge carrier dynamics at interfaces. Examples of topics include molecular interactions with liquid and solid surfaces, dynamics of heterogeneous catalysts, ultrfafast carrier dynamics at surfaces, interfacial charge transfer, mechanisms of photo and electrochemistry, solvation at interfaces, and dynamics of aqueous interfaces. This symposium will bring together researchers from a variety of discplines including physical chemistry, materials science, nanotechnology, and catalysis science.

Speaker, Institution
Mischa Bonn, Max Planck Institute
Tim Lian, Emory University
Hrvoje Petek, University of Pittsburgh
Martin Wolf, Fritz-Haber Institute
Martin Zanni, University of Wisconsin-Madison
Ken Eisenthal, Columbia University
Rich Saykally, University of California, Berkeley
Norbert Koch, Humboldt University of Berlin
Will Tisdale, Massachusetts Institute of Technology

Chemical Physics of Hydrogen-bonded Networks: Structure and Dynamics

Martina Havenith (Ruhr University) and Teresa Head-Gordon (UC-Berkeley)
Sessions A26 (Mon AM), B26 (Mon Mid-day), E26 (Tues AM), K26 (Wed. AM)

This series of focus sessions will bring together leading experimentalist and theoretical chemists which are investigating solvation processes in a bottom up approach. As recently G. Whitesides pointed out, “understanding the role of water in the myriad of processes — from catalysis to molecular recognition — that make up metabolism in the cell“ — is one of the main challenges of the next century for chemistry [1].

Nowadays, the most recent advances in laser spectroscopy, ranging from THz to IR, EPR, NMR and theory allow probing, describing, and influencing the structure, dynamics, and kinetics of complex solvation phenomena at the molecular level. This experimental techniques probe the hydrogen bond. On the theory side we have witnessed an increase in manageable complexity, allowing an accurate description of solvent solute interaction beyond the cluster level. Therefore, a molecular-level based, bottom-up description of solvation that is able to predict the properties of new solvent systems has come within reach. Following a strict bottom-up approach the topics in the symposium will span the range from microsolvated clusters up to the interaction of water with proteins.

[1] Whitesides, G. M. Reinventing Chemistry. Angew. Chem. Int. Ed. 54, 3196-3209 (2015).

Invited Speakers:

Name Affiliation Email Area
Huib Bakker AMOLF hbakker@amolf.nl 2D-IR
Dor Ben-Amotz Purdue bendor@purdue.edu Raman
Joel Bowman Emory jmbowma@emory.edu Theory
Marie-Pierre Gaigeot Universite d’Evry mgaigeot@uni-evry.fr Ab initio-MD
Giulia Galli University of Chicago gagalli@uchicago.edu Theory
Songi Han UC-Santa Barbara songi@chem.ucsb.edu EPR
Mark Johnson Yale mark.johnson@yale.edu Microhydration
Rich Saykally UC-Berkeley saykally@berkeley.edu Water clusters
Alexei Sokolov UTK sokolov@utk.edu Soft matter
Tom Markland Stanford Tmarkland@stanford.edu Nuclear quantum