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Molecular Interactions and Dynamics
Gordon Research Conference

Energy Transfer and Dynamics of Chemical Reactions Involving Isolated Molecules, Clusters, Interfaces, Solutions, Materials, and Biological Systems

Dates

July 10-15, 2016

Location

Stonehill College
Easton, MA

Organizers

Chairs:
Gilbert M. Nathanson & Spiridoula Matsika

Vice Chair:
Richard A. Loomis

Meeting Description

The new Molecular Interactions and Dynamics Gordon Conference merges two GRCs with long and distinguished histories: the Atomic and Molecular Interactions GRC and the Molecular Energy Transfer GRC. These meeting have traditionally involved scientists engaged in fundamental research at the molecular level in gas and condensed phases and at surfaces and those who apply these concepts to systems of practical chemical and physical interest. A key tradition in these meetings is the strong mix of theory and experiment and the dialogue it stimulates. The 2016 MID conference proudly continues these traditions. The conference will host talks in the diverse areas of:

  • Reactions in the Atmosphere: Energy and Climate
  • Intermolecular Interactions and Dynamics
  • Dynamics of Biological Systems
  • Interactions and Dynamics in Materials
  • Dynamics and Reactions in Solutions and in Clusters
  • Interfacial Dynamics and Reactions
  • Unraveling the Dynamics of Catalytic Reactions
  • Photochemistry and Nonadiabatic Dynamics
  • New Horizons in Intermolecular Interactions

These topics span a wide range of disciplines, grounded in physical chemistry, and reaching into atmospheric chemistry, biology, catalysis, materials, and energy-related science. The Conference will bring together investigators who are at the forefront of these fields, and it will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with established leaders. We encourage all who attend to submit abstracts for poster presentations. Several poster presenters will be selected for short talks based on the abstracts provided. The collegial atmosphere of this Conference provides an avenue for scientists of all ages and disciplines to get to know each other, to brainstorm new ideas, and to establish fruitful collaborations.

Related Meeting

This GRC was held in conjunction with the "Molecular Interactions and Dynamics" Gordon Research Seminar (GRS). Refer to the associated GRS program page for more information.

Contributors

Final Meeting Program

Sunday
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:35 pmWelcome / Introductory Comments by GRC Site Staff
7:35 pm - 9:30 pmReactions in the Atmosphere: Energy and Climate
Discussion Leader: Scott Kable (University of New South Wales, Australia)
7:35 pm - 8:05 pmMarsha Lester (University of Pennsylvania, USA)
"Dynamics of Hydrogen Transfer Reactions in Atmospheric Chemistry"
8:05 pm - 8:15 pmDiscussion
8:15 pm - 8:45 pmBenny Gerber (University of California, Irvine, USA)
"Mechanisms and Dynamics in Time of Acid Ionization on Liquid Water and Ice Surfaces"
8:45 pm - 8:55 pmDiscussion
8:55 pm - 9:25 pmNicholas Shuman (Air Force Research Laboratory, USA)
"Chemi-Ionization of Lanthanide Metals at 200 km"
9:25 pm - 9:30 pmDiscussion
Monday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmIntermolecular Interactions and Dynamics
Discussion Leader: Timothy Zwier (Purdue University, USA)
9:00 am - 9:30 amXueming Yang (Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, China)
"Dynamics of the O(1D) + CH4 Reaction: Insertion or Abstraction"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amJoel Bowman (Emory University, USA)
"Ab Initio Potentials and Dynamics in High Dimensionality: Applications Ranging from the IR Spectroscopy of Methane Hydrate Clathrates to Energy Transfer in Gas-Phase Methane Collisions with Water"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amSotiris Xantheas (Pacific Northwest National Laboratory, USA)
"Stabilization and Reactivity of Multi-Valent Metal Cations in an Aqueous Environment: The Role of Excited States"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmHeather Lewandowski (University of Colorado Boulder, USA)
"Chemical Reactions of Cold Molecular Ions and Molecular Radicals"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmWojciech Skomorowski (University of Kassel, Germany)
"Quantum Phenomena in Low-Energy Penning Ionization Reaction with State-Selected Reactants"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
3:00 pm - 4:00 pmPower Hour
The GRC Power Hour is an optional informal gathering open to all meeting participants. It is designed to help address the challenges women face in science and support the professional growth of women in our communities by providing an open forum for discussion and mentoring.
Organizers: Hanna Reisler (University of Southern California, USA) and Anne McCoy (University of Washington, USA)
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmDynamics of Biological Systems
Discussion Leader: Jan Verlet (Durham University, United Kingdom)
7:30 pm - 8:00 pmChristine Peter (University of Konstanz, Germany)
"Challenges for the Development of Multiscale Simulation Models for Biomolecular Systems"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmChristopher Cheatum (University of Iowa, USA)
"Enzyme Dynamics and Their Role in Enzyme-Catalyzed Reactions"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmSharon Hammes-Schiffer (University of Illinois at Urbana-Champaign, USA)
"Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer Processes"
9:20 pm - 9:30 pmDiscussion
Tuesday
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmInteractions and Dynamics in Materials
Discussion Leader: Valeria Kleiman (University of Florida, USA)
9:00 am - 9:30 amTamar Seideman (Northwestern University, USA)
"Current-Driven Molecular Dynamics in Nanoelectronics"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amAlan Aspuru-Guzik (Harvard University, USA)
"Many-Body Dispersion Effects in the Dynamics and Interactions of Molecules and Two-Dimensional Materials"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amScott Reid (Marquette University, USA)
"Dynamics of Excimer Formation in Model Multichromophoric Assemblies"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmIrene Burghardt (Goethe University Frankfurt, Germany)
"Quantum Dynamics of Excitonic and Charge Transfer Processes in Functional Organic Polymer Materials"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmHeidi Hendrickson (Yale University, USA)
"Mechanisms for Allosteric Inhibition of Protein Tyrosine Phosphatase 1B"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmDynamics and Reactions in Solutions and in Clusters
Discussion Leader: Valeria Molinero (University of Utah, USA)
7:30 pm - 8:00 pmAndrew Orr-Ewing (University of Bristol, United Kingdom)
"Transient Infra-Red Spectroscopy of Solute and Solvent Dynamics for Chemical Reactions in Solution"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmStephen Bradforth (University of Southern California, USA)
"Time-Resolving Reactions in Bulk and Interfacial Water with Photoelectron Spectroscopy"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmHanna Reisler (University of Southern California, USA)
"Imaging Studies of Photoinitiated Decomposition of Molecules and Clusters"
9:20 pm - 9:30 pmDiscussion
Wednesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmInterfacial Dynamics and Reactions
Discussion Leader: David Nesbitt (JILA, University of Colorado Boulder, USA)
9:00 am - 9:15 amSarah King (Fritz Haber Institute of the Max Planck Society, Germany)
"Dynamics and Reactivity of Trapped Electrons at the Amorphous Solid Water/Vacuum Interface"
9:15 am - 9:20 amDiscussion
9:20 am - 9:35 amSteven Strong (University of Colorado Boulder, USA)
"The Dynamical Hydrophobic Effect in Nanoporous Graphene"
9:35 am - 9:40 amDiscussion
9:40 am - 10:10 amIlan Benjamin (University of California, Santa Cruz, USA)
"Molecular Interactions and Dynamics at the Water/Oil Interface"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amAlec Wodtke (Max Planck Institute for Biophysical Chemistry, Germany)
"The Influence of Electron Hole Pair Excitation on Adsorption"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmFrancesco Paesani (University of California, San Diego, USA)
"Many-Body Molecular Dynamics: A New Methodology for Computer Simulations with Chemical and Spectroscopic Accuracy of Aqueous Systems from the Gas to the Condensed Phase"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmMarissa Weichman (University of California, Berkeley, USA)
"Slow Photoelectron Velocity-Map Imaging (SEVI) Spectroscopy of Cryo-Cooled Anions"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
7:30 pm - 9:30 pmUnraveling the Dynamics of Catalytic Reactions
Discussion Leader: Bruce Kay (Pacific Northwest National Laboratory, USA)
7:30 pm - 8:00 pmTanja Cuk (University of California, Berkeley, USA)
"Charge Dynamics and Catalytic Intermediates at Solid-Liquid Interfaces"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmEtienne Garand (University of Wisconsin-Madison, USA)
"Probing Catalytic Reaction Intermediates with Cryogenic Ion Vibrational Spectroscopy"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmThomas Miller (California Institute of Technology, USA)
"Computationally Guided Design of Polymer Electrolytes for Battery Applications"
9:20 pm - 9:30 pmDiscussion
Thursday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmPhotochemistry and Nonadiabatic Dynamics
Discussion Leader: David Yarkony (Johns Hopkins University, USA)
9:00 am - 9:30 amDavid Osborn (Sandia National Laboratories, USA)
"Photodissociation of Acetylacetone: What Happens When One Molecule Is both a Ketone and an Enol"
9:30 am - 9:40 amDiscussion
9:40 am - 10:10 amLaurie Butler (University of Chicago, USA)
"Chemical Reaction Dynamics of Radical Intermediates"
10:10 am - 10:20 amDiscussion
10:20 am - 10:50 amCoffee Break
10:50 am - 11:20 amAlbert Stolow (University of Ottawa / National Research Council, Canada)
"Towards Polanyi Rules for Polyatomics: Vibrational Dynamics at Conical Intersections"
11:20 am - 11:30 amDiscussion
11:30 am - 12:00 pmHua Guo (University of New Mexico, USA)
"Quantum Non-Adiabatic Dynamics in Photodissociation"
12:00 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmKana Takematsu (Bowdoin College, USA)
"Probing Charge Transfer Processes in Modified Azurin and Aminonaphthol Compounds"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmParadigms of Molecular Interactions and Dynamics
Discussion Leader: Anne McCoy (University of Washington, USA)
7:30 pm - 8:00 pmStephen Leone (University of California, Berkeley, USA)
"An X-Ray Spectroscopic Revolution in Time-Resolved Molecular Dynamics"
8:00 pm - 8:10 pmDiscussion
8:10 pm - 8:40 pmLeticia Gonzalez (University of Vienna, Austria)
"Ultrafast Excited State Dynamics Including Intersystem Crossing. Challenges and Case Studies"
8:40 pm - 8:50 pmDiscussion
8:50 pm - 9:20 pmRichard Zare (Stanford University, USA)
"All About H2"
9:20 pm - 9:30 pmDiscussion
Friday
7:30 am - 8:30 amBreakfast
9:00 amDeparture

This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Science Financial Assistance Program, under Award Number DE-SC0014889. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those the of United States Government or any agency thereof.

This material is based upon work supported by the Air Force Office of Scientific Research under award number FA9550-16-1-0123. Any opinions, finding, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Air Force.
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