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Prominent Ideas in Quantum Chemistry Symposium
Fall 2021 National American Chemical Society Meeting

All times are Eastern daylight time. Zoom links will be provided on the ACS meeting page on the day of each session. Locate the session on the virtual platform, then click the link.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

3:20 p.m. Ab initio based deep neural network simulations of aqueous TiO 2 interfaces
Annabella Selloni