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 [...]

Organizers: Ralf Kaiser, Robert J. McMahon Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule SUNDAY MORNING VZR-36 Ralf Kaiser, Presiding 10:30. Silicon chemistry & the molecular universe. A. Tielens 11:15. SiS detection and formation/destruction routes in shocked low-mass star-forming regions. N. Balucani 12:00. On the synthesis of the astronomically [...]

Organizers: Thom H. Dunning, Jr., Mark S. Gordon Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule SUNDAY MORNING VZR-35 Mark S. Gordon, Presiding 10:30. Quasi-atoms and their interactions in molecules. K. Ruedenberg 11:10. Quasi-atomic bonding analysis of Si 2 H 2 and C 2 H 2 isomers. E. Guidez, [...]

CO-SPONSORED BY COMP Organizers: Kenneth D. Jordan, Lyudmila Slipchenko, Alston Misquitta Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule SUNDAY MORNING Ab-Initio Methods and Force Fields: VZR-39 Toon Verstraelen, Presiding 10:30. A robust and accurate general force-field for the elements Z=1-86 (GFN-FF). S. Grimme 11:00. Multiconfigurational methods for molecular [...]

We thank our generous sponsors for their support! Organizers: Arnaldo L. Serrano, Liang Shi, Kevin Kubarych Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule MONDAY MORNING (I) Arnaldo Serrano, Presiding 8:00 Introductory Remarks. 8:05. Long-range interactions determine water structure and dynamics in crowded solutions. C. Baiz 8:30 Intermission. [...]

Organizers: David N. Beratan, Graham R. Fleming, Nancy Makri, Michael Therien, Michael R. Wasielewski  Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule MONDAY MORNING Biosystems:  VZR-42 Graham R. Fleming, Presiding 10:30. Controlling exciton transport using synthetic DNA scaffolds.  G. Schlau-Cohen 10:50. Controlling the pathways for protons and electrons. S. [...]

C. David Sherrill, Organizer and Presider Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule 10:30. Real Time Path Integral Methods For Condensed Phase Quantum Dynamics. Prof. Nancy Makri, University of Illinois at Urbana-Champaign. 2021 Award in Theoretical Physical Chemistry Virtual Only: Zoom Room 38 11:10. Elucidating, Analyzing, and Designing Spectroscopies: Leveraging [...]

C. David Sherrill, Organizer and Presider Georgia World Congress Center: Room B2 Exhibit Hall • Absorbance and fluorescence spectra of 5-(benzylidene) derivatives of thiobarbituric acid. S. Mendigalieva, T. Schmedake, N. Barashkov, I. Irgibayeva • Boron based surface modification of alcohol terminated fluorescent nanodiamonds. E. Uwadiale • Driven molecular dynamics simulations of Raman [...]

Organizers: Carol A. Parish, Todd Hopkins Location: Georgia World Congress Center B312 - B313a / Virtual Zoom Rooms Only (VZR) Symposia Schedule WEDNESDAY MORNING (I) Todd Hopkins, Presiding 8:00. Intermolecular interactions on multiple potential energy surfaces. N.M. Kidwell 8:30. Structures, properties, and reactivity of platinum group transition metal doped silicon [...]

Organizers: Kwangho Nam, Guohui Li Location: Virtual Zoom Rooms Only (VZR) Symposia Schedule WEDNESDAY AFTERNOON VZR-42 Protein Dynamics in Enzyme Design and Evolution Gerardo A. Cisneros, Presiding 4:30. Evolutionary origins of enzymatic specificity and dynamics. M. Wolf-Watz 5:00. Directed evolution of decarboxylase to carboxylation based on mutagenesis of amino acid [...]

C. David Sherrill, Organizer and Presider Row 6 • Quantifying dimethyl sulfoxide uptake in single crystalline ice using ATR-FTIR spectroscopy. P.K. Viswanathan, J.D. Cyran, C. Checinski • Time-resolved infrared spectroscopy of CN-substituted [FeFe]- Hydrogenase model species. A. Meyers, C.J. Stromberg, E.J. Heilweil • Ketenes in the pyrolysis of oxygenated hydrocarbons. K. El-Shazly, [...]