## ACS Atlanta Fall 2021 – Prominent Ideas in Quantum Chemistry Symposium

### August 22 - August 26

**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 TiO_{2} interfaces