Agenda and Speakers


All Sessions and Registration– Boston University Law Auditorium   
The Law School and Auditorium are located behind the School of Theology.  
Access the Law School from Marsh Plaza or from the George Sherman Union plaza.

Breaks– Boston University Law School Barrister’s Hall

LunchGeorge Sherman Union Food Court, 775 Commonwealth Ave. 1st floor

Poster Sessions & ReceptionGeorge Sherman Union, 775 Commonwealth Ave. 2nd floor



 8:00-8:45 am  Registration

 Welcome: Sharon Hammes-Schiffer
 Opening Remarks: Gloria Waters, Vice President & Associate Provost for 
 Research, Boston University
 CHAIR: Sharon Hammes-Schiffer

 Alan Aspuru-Guzik
Can Computers Dream of Electric Molecules?
 Generative Models for Molecular Design

 Teresa Head-Gordon
 New Methods and Models for Condensed Phase Simulations
 10:20-10:40am  Break

 Victor Batista
 Studies of Natural and Artificial Photosynthesis

 Rigoberto Hernandez
 Exact Classical TST in Dissipative and Driven Chemical Dynamics

 CHAIR: Jack Simons

 Rommie Amaro
 Multiscale Dynamics: Molecules to Cells
 2:00-2:40pm  Joe Subotnik
 Surface Hopping All Around Us

 Jim Skinner
 Supercooled Water: Simulations, Theory, and Experiment in No Man’s Land  
 and the Liquid-Liquid Critical Point
 3:20-3:40pm  Break

 Andrew Rappe
 Quantum Mechanical Study of the Bulk Photovoltaic Effect

 Weitao Yang
 Going Beyond Conventional Density Functional Approximations
 5:00-5:30pm  Preparation for Poster Session
 5:30-7:30pm  Poster Session




 CHAIR: John Straub
 David Beratan
 Engineering Nanometer-Scale Electronic Coherence in DNA

 Anastassia Alexandrova
 Statistical Ensemble Nature of Cluster-Decorated Surface Catalysts
 10:20-10:40am  Break

 Filipp Furche
 Chemistry beyond the Born-Oppenheimer Approximation

 Tom Markland
 Decoding the Spectroscopy and Dynamics of Proton Defects using
 ab initio Quantum Dynamics Simulations

 CHAIR: Heather Kulik

 Abe Nitzan  
 Electron Transfer across Thermal Gradients

 Monica Olvera de la Cruz 
 Polymer Electrolytes Thermodynamics and Microstructures

 Peter Rossky
 Relating Spectroscopy to Structure for Conjugated Polymers
 3:20-3:40pm  Break

 Garnet Chan
 Metalloenzymes from Many-Particle Quantum Mechanics

 Qiang Cui
 Recent Progress in Understanding Mechanochemical Coupling in
 5:00-5:30pm  Preparation for Poster Session
 5:30-7:30pm  Poster Session



 CHAIR: Troy van Voorhis
 Emily Carter
 Quantum Solutions for Sustainable Energy

 Gus Scuseria
 Symmetry Projected Coupled Cluster Theory
 10:20-10:40am  Break

 Laura Gagliardi
 Multireference Methods for Electronically Excited States and Transition-
 Metal Containing Systems

 Greg Voth
 Ultra Coarse-Graining: Theory and Applications

 CHAIR: David Coker

 Francesco Paesani
 Chemical Accuracy from the Gas to the Condensed Phase through
 Many-Body Molecular Dynamics

 George Schatz
 CO2 and N2 Reduction: New Directions 

 Evelyn Goldfield
 NSF’s Ten Big Ideas and Their Relevance to Chemistry
 3:20-6:00pm  Free Time / Travel to Seaport World Trade Center Marine Terminal
 6:00-7:00pm  Boarding (Spirit Boston)
 7:00-9:00pm  Conference Dinner Cruise (Spirit of Boston)




 CHAIR: Todd Martinez
 David Coker
 Modeling Excitation Energy Transfer Dynamics and Spectroscopy in
 Photosynthetic Light Harvesting Systems

 Heather Kulik
New Computational Tools for Inorganic Molecular Design
 10:20-10:40am  Break

 Francesco Evangelista
 Multireference Electronic Structure Theories Based on the Similarity
 Renormalization Group

 Nancy Makri
 Interference, Decoherence, and Quantum-Classical Path Integral
 Simulations with Thousands of Atoms

 CHAIR: Sharon Hammes-Schiffer

 Ed Valeev
 Reduced Scaling and Controlled Precision: Extending the Reach of
 Many-Body Electronic Structure

 Lyudmila Slipchenko
 Polarizable Embedding in Biological Systems: When, Why, and How

 Ben Levine
 Conical Intersections and Non-Radiative Recombination in Semiconductor
 3:20-3:40pm  Break

 David Reichman
 Optical and Excitonic Properties of Emerging Materials
 4:20-5:00pm  Todd Martinez
 Nonadiabatic Excited State Dynamics from First Principles

List of Confirmed Speakers

Anastassia Alexandrova, University of California, Los Angeles
Rommie Amaro, University of California, San Diego
Alan Aspuru-Guzik, Harvard University
Victor Batista, Yale University
David Beratan, Duke University
Emily Carter, Princeton University
Garnet Chan, Caltech
David Coker, Boston University
Qiang Cui, University of Wisconsin at Madison
Francesco Evangelista, Emory University
Filipp Furche, University of California, Irvine
Laura Gagliardi, University of Minnesota
Teresa Head-Gordon, University of California, Berkeley
Rigoberto Hernandez, Johns Hopkins University
Ben Levine, Michigan State
Nancy Makri, University of Illinois at Urbana-Champaign
Tom Markland, Stanford University
Todd Martinez, Stanford University
Abe Nitzan, University of Pennsylvania
Monica Olvera de la Cruz, Northwestern University
Francesco Paesani, University of California, San Diego
Andrew Rappe, University of Pennsylvania
David Reichman, Columbia University
Peter Rossky, Rice University
George Schatz, Northwestern University
Gus Scuseria, Rice University
Jim Skinner, University of Wisconsin, Madison
Lyudmila Slipchenko, Purdue University
Joe Subotnik, University of Pennsylvania
John Tully, Yale University
Ed Valeev, Virginia Tech
Greg Voth, University of Chicago