The conference will run from Monday, July 25, through Thursday, July 28. Attendees should plan to arrive and register on Sunday evening and leave on Thursday evening or Friday. Plenary sessions will begin on Monday at 9:00 a.m. in the Events Center and end Thursday at 3:00 p.m. A complete schedule can be found below.

ACTC will provide attendees with a continental breakfast on each day of the conference as well as lunch on M, T, and Th. Breakfast will be served on the deck adjoining the Events Center, and lunch will be served on the KT Deck shown in red on this property map. On Wednesday, attendees will have the entire afternoon free to explore the beautiful surroundings.

On Tuesday evening after the poster session, enjoy the blues at a free outdoor concert. On Wednesday afternoon before the banquet, participate in a free yoga class on the plaza. And on Thursday evening, it's the Auld Dubliner restaurant's turn to host a family-friendly free bingo night.

PDF Booklet of Talk Abstracts



5:00-7:00 pm REGISTRATION (near the front desk of the Palisades)



8:00-9:00 am Breakfast and late registration

8:50-9:00am Welcome: Todd Martinez

Morning Session Chair: Tom Markland, Stanford University

9:00-9:35am Sharon Hammes-Schiffer, Yale University

Photoinduced Proton-Coupled Electron and Energy Transfer

9:35-10:10am David Beratan, Duke

How does biology biufurcate electrons with high efficiency?

10:10-10:40am Rising Talent: Lisa Fredin, Lehigh University

Predicting Effects of Dynamic Disorder in Molecular Semiconductors

10:40-11:00am BREAK

11:00-11:35am Neepa Maitra, Rutgers University at Newark

Recent developments in the exact factorization approach to coupled dynamics

11:35-12:10pm Katherine Hunt, Michigan State University

Nonadiabatic transition probabilities in transient electric fields

12:10-1:30pm LUNCH

Afternoon Session Chair: Ben Levine, Stony Brook University

1:30-2:05pm Artur Izmaylov, University of Toronto

Algebraic techniques for quantum chemistry on a quantum computer

2:05-2:25pm Promoted Lightning Talk – Maristella Alessio, USC

Equation-of-Motion Coupled-Cluster Protocol for Computing Molecular Magnetic Properties

2:25-2:45pm Promoted Lightning Talk – Mariya Romanova, UC Santa Barbara

Stochastic cRPA calculations of screened interactions in graphene Moire states at high pressures

2:45-3:05pm BREAK

3:05-3:40pm Rick Heller, Harvard University

The momentum of models: Keys to the high-Tc superconductors

3:40-4:15pm Dominika Zgid, University of Michigan

Green's function embedding methods for solids

4:30-6:30pm Poster Session (Posters #1-78)



8:00-9:00 Breakfast

Morning Session Chair: Joseph Subotnik, Penn

9:00-9:35am David Masiello, U of Washington

Probing Infrared- to Optical-Frequency Responses in Plasmonic and Photonic Nanostructures with Fast Electron Spectroscopy

9:35-10:10am Eran Rabani, UC Berkeley

Modeling the dynamics of excitons and multiexcitons in semiconductor nanostructures

10:10-10:40am Rising Talent: Yuan Ping, UC Santa Cruz

Ab-initio Spin Dynamics in Solids

10:40-11:00am BREAK

11:00-11:35 pm Christine Aikens, Kansas State University

Photoluminescence: Applications and Development

11:35-12:10pm Baron Peters, UIUC

Modeling the kinetics of antifreeze protein adsorption: Buffon’s needle at the nanoscale

12:10-1:30 LUNCH

Afternoon Session Chair: Christoph Bannwarth, RWTH Aachen

1:30-2:05pm Martin Head-Gordon, UC Berkeley

Density functional theory for simulating core spectroscopy: Problems, solutions and applications.

2:05-2:25pm Promoted Lightning Talk – Alex Mironenko, UIUC

Non-empirical Tight Binding Theory

2:25-2:45pm Promoted Lightning Talk – Jacqueline Shea, Stanford

Active Space Control in State Averaged CASSCF Methods

2:45-3:05pm BREAK

3:05-3:40pm Annabella Selloni, Princeton University

Water-Titania Interfaces from Ab Initio Deep Neural Network Simulations

3:40-4:15pm Piotr Piecuch, Michigan State University

Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven Coupled-Cluster Computations

4:30-6:30pm Poster Session (Posters #79-156)



8:00-9:00am Breakfast

Morning Session Chair: David Limmer, UC Berkeley

9:00-9:35am Mark Tuckerman, New York University

Topology, Molecular Simulation, and Machine Learning as tools to explore Structure and Phase Behavior in Molecular and Atomic Crystals

9:35-10:10am Marivi Fernandez-Serra, Stony Brook University

Machine learning approaches to improve the exchange and correlation functional in DFT

10:10-10:40am Rising Talent: Pratyush Tiwary, University of Maryland

From atoms to mechanisms: AI augmented chemistry for molecular simulations and beyond

10:40-11:00am BREAK

11:00-11:35am Olga Dudko, UC San Diego

Universality vs. Specificity in Synaptic Transmission

11:35-12:10pm Suri Vaikuntanathan, University of Chicago

Enhanced associative memory, classification and learning with active dynamics

12:10-6:00pm LUNCH ON YOUR OWN + Free Time

5:30-9:00pm Aerial Tram to High Camp

6:00-9:00pm Conference Banquet in the Terrace Room. Tickets required.

6:00-7:00pm Happy Hour with music

7:00-9:00pm Dinner



8:00 – 9:00am Breakfast

Morning Session Chair: Alice Walker, Wayne State University

9:00-9:35am Valeria Molinero, University of Utah

Modeling anion exchange membranes for fuel cells

9:35-10:10am Rigoberto Hernandez, Johns Hopkins University

Spiral feedback between computation and experiment at the nano-bio interface

10:10-10:40am David Mobley, UC Irvine

An update on the Open Force Field Initiative: Progress, Plans and Opportunities

10:40-11:00am BREAK

11:00-11:30am Rising Talent: Matthias Heyden, Arizona State University

Anharmonic Vibrational Dynamics in Complex Molecular Systems

11:30-11:50am Promoted Lightning Talk – Yang Yang, UW Madison

Incorporating Nuclear Quantum Effects in ab initio Molecular Dynamics

11:50-12:10pm Promoted Lightning Talk – Tim Zuehlsdorff, Oregon State University

Beyond the Condon approximation: Modeling linear optical spectra using molecular dynamics simulations

12:10-1:30pm LUNCH

Afternoon Session Chair: Fang Liu, Emory University

1:30-2:05pm Sergey Varganov, University of Nevada at Reno

Spin Relaxation in Lanthanide-Based Single-Ion Magnets

2:05-2:40pm Tom Markland, Stanford

Imaging and elucidating molecular orientational structure and dynamics in solution with optically induced anisotropy in time-resolved scattering

2:40 END

3:30 Optional Hike - Shirley Canyon

Confirmed Speakers:

Christine Aikens, Kansas State University

David Beratan, Duke University

Olga Dudko, University of California, San Diego

Marivi Fernandez-Serra, State University of New York, Stony Brook

Sharon Hammes-Schiffer, Yale University

Martin Head-Gordon, University of California, Berkeley

Eric Heller, Harvard University

Rigoberto Hernandez, Johns Hopkins University

Katharine Hunt, Michigan State University

Artur Izmaylov, University of Toronto

Neepa Maitra, Hunter College

Tom Markland, Stanford University

David Masiello, University of Washington

David Mobley, University of California, Irvine

Valeria Molinero, University of Utah

Baron Peters, University of Illinois, Urbana-Champaign

Piotr Piecuch, Michigan State University

Eran Rabani, University of California, Berkeley

Annabella Selloni, Princeton University

Mark Tuckerman, New York University

Suri Vaikuntanathan, University of Chicago

Sergey Varganov, University of Nevada, Reno

Dominika Zgid, University of Michigan

Rising Talent Speakers:

Lisa Fredin, Lehigh University

Matthias Heyden, Arizona State University

Pratyush Tiwary, University of Maryland

Yuan Ping, University of California, Santa Cruz