ACS Fall 2021 – Prominent Ideas in Quantum Chemistry Symposia Schedule
August 22, 2021 - August 25, 2021
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