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Sunday, August 22

Opening Session (2:00 – 4:00 p.m.)  Presider: Christine Aikens

2:00 p.m. Donald Truhlar Important concepts and computational methods in chemical dynamics

2:40 p.m. Fritz Schaefer Quantum Chemistry and Computer Science: A Tightly Connected Parallel Development

3:20 p.m. Angela Wilson Ab initio and density functional approaches across the periodic table: From basis sets to composites

Bonding and MO Theory (4:30 – 6:30 p.m.)  Presider: Hrant Hratchian

4:30 p.m. Klaus Ruedenberg From Electrons and Nuclei to Atoms and Bonds

5:10 p.m. Martin Head-Gordon Understanding intermolecular interactions and chemical bonding via energy decomposition analysis

5:50 p.m. Thom Dunning Beyond MO Theory: SCGVB Theory of the Electronic Structure of Molecules

Evening Session (7:00 – 9:00 p.m.)  Presider: Yihan Shao

7:00 p.m. Peter Gill Avoiding integrals in quantum chemical calculations

7:40 p.m. Kazuo Takatsuka From energy-domain to time-domain in quantum chemistry: Nonadiabatic electron dynamics

8:20 p.m. Hiroshi Nakatsuji Free-complement theory for solving the Schrödinger equation of atoms and molecules

Tentative Evening “Reception” (9:00 – 10:00 p.m.)  TBA

Monday, August 23

Bonding and Molecular Properties (10:30 a.m. – 12:30 p.m.)  Presider: Eugene DePrince

10:30 a.m. Gernot Frenking Chemical Bonding and Valence

11:10 a.m. T. Daniel Crawford The Mysteries of Chirality, Solvation, and Optical Activity

11:50 a.m. Odile Eisenstein Computational Analysis of NMR Chemical Shift: Relationship to Bonding

Potential Energy Surface Exploration (2:00 – 4:00 p.m.)  Presider: Emilie Guidez

2:00 p.m. Peter Pulay Analytical derivatives in quantum chemistry

2:40 p.m. H. B. Schlegel Exploring Molecular Potential Energy Surfaces Using Energy Derivatives

3:20 p.m. Kendall Houk Pericyclic transition states and energies of concert

DFT and NEO-DFT (4:30 – 6:30 p.m.)  Presider: Fang Liu

4:30 p.m. Erin Johnson A Density-Functional Model of London Dispersion

5:10 p.m. Weitao Yang Density Functional Theory: Correcting Systematic Errors and Predicting Photoemission and Photoexcitation Spectroscopy from Ground State Calculations

5:50 p.m. Sharon Hammes-Schiffer Nuclear-electronic orbital methods in quantum chemistry

Tuesday, August 24

Amazing Applications (10:30 a.m. – 12:30 p.m.)  Presider: Devin Matthews

10:30 a.m. Sason Shaik Oriented Electric Fields as Future Smart Reagents in Chemistry

11:10 a.m. Joachim Sauer Ab initio predictions with chemical accuracy for heterogeneous catalysis and adsorption

11:50 a.m. George Schatz Using quantum chemistry to describe plasmonic excited states

Large Systems and Embedding (2:00 – 4:00 p.m.)  Presider: Joshua Kretchmer

2:00 p.m. Mark Gordon Enabling accurate calculations on large molecular systems

2:40 p.m. Emily Carter Quantum chemistry off the beaten path

3:20 p.m. Giulia Galli Embedding theories for quantum simulations on hybrid classical-quantum architectures

Wednesday, August 25

Multireference Methods (10:30 a.m. – 12:30 p.m.)  Presider: Ramón Miranda Quintana 

10:30 a.m. Laura Gagliardi Electronic Structure Challenges for Strongly Correlated Systems

11:10 a.m. Anna Krylov Taming strong correlation by flipping one spin at a time

11:50 a.m. Paul Ayers New Wavefunction Forms for Describing Multireference Systems: Why, How, and What Next?

Many-Body and Machine Learning Methods (2:00 – 4:00 p.m.) Presider: Lan Cheng

2:00 p.m. Rodney Bartlett Coupled cluster revolution

2:40 p.m. Edward Valeev Efficient Reduced-Scaling Many-Body Electronic Structure Methods

3:20 p.m. Annabella Selloni Ab initio based deep neural network simulations of aqueous TiO2 interfaces