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Conference Agenda

The conference will run from 6pm Friday evening (October 26) until lunch on Sunday, October 28. All events will be in the Integrated Life Sciences Building (ILSB) auditorium unless otherwise noted.

The full conference program is now available.

Friday, October 26
6:00 PMRegistration and Welcome Reception (ILSB Lobby)
Session 1 (Session Chair: Steven E. Wheeler)
7:00 PMWelcome
7:15 PMGustavo Scuseria, "Symmetry breaking and restoration"
8:00 PMDanny Yeager, "Aspects of Complex scaling for electron-atom/molecule resonances using MCSCF, MCSTEP and MCTDHF"
8:20 PMDieter Cremer, "Local Vibrational Modes: A new tool to describe the electronic structure of molecules"
Saturday, October 27
8:00 AMRegistration and Continental Breakfast
Session 2 (Session Chair: Robert Lucchese)
8:30 AMAngela Wilson, "Multireference wavefunction composite strategies"
9:00 AMBill Poirier, "Exact quantum dynamics calculations using phase space wavelets"
9:20 AMEric Bittner, "Quantum origins of molecular recognition and olfaction in drosophila"
9:50 AMCarlos Jimenez-Hoyos, "TDA and RPA approximations to excited states based on a symmetry-projected HF ground state"
10:10 AMCoffee Break
Session 3 (Session Chair: TBA)
10:30 AMKevin Shuford, "Nanoplasmonics: Sensing and energy applications"
11:00 AMPerla Balbuena, "Electron transfer from electrode to electrolyte in Li-ion batteries"
11:20 AMMatthew Wander, "Water hydrogen bonding behavior of alkali-halide solutions at a graphite interface"
11:40 AMD. Balamurugan, "Multiscale simulation of charge-transfer triad molecule in an organic solvent: exploring the conformations, fluctuations and the free energy landscape"
12:00 PMLunch (ILSB Lobby)
Session 4 (Session Chair: Kameron Jorgensen)
1:30 PMLan Cheng, "Relativistic theory for chemical shieldings"
1:50 AMThomas Sommerfeld, "Characterizing the excess electron of Li(NH3)4"
2:10 PMMarie Laury, "Examining the 4d transition metals and the lower p-block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA"
2:30 PMCoffee Break
Session 5 (Session Chair: Tom Schmalz)
3:00 PMFeng Wang, "Predicting the melting temperature of ice-Ih with only electronic structure information"
3:30 PMJhenny Galan, "Conformational preferences of furan- and thiophene-based arylamides: A combined computational and experimental study"
3:50 PMDiego Gomez-Gualdron, "Nanocatalyst structure as a template to control chirality during chemical vapor deposition synthesis of single-walled carbon nanotubes"
4:10 PMJerry Darsey, "A hybrid Monte-Carlo molecular modeling approach to predicting the 3-D structure of proteins"
5:30 PMSWTCC 2012 Poster Session (Exhibit Hall, First floor of Rudder Tower)
7:00 PMSWTCC 2012 Banquet (Gates Ballroom, Memorial Student Center)
Sunday, October 28
8:00 AMContinental Breakfast
Session 6 (Session Chair: Lisa Perez)
8:30 AMJan Martin, "A simple DFT-based diagnostic for nondynamical correlation"
9:00 AMSebastian Kozuch, "Double hybrid DFT - the slow quest for perfection"
9:20 AMBen Janesko, "Nonlocal ingredients for exchange-correlation density functionals"
9:50 AMCoffee Break
Session 7 (Session Chair: Dan Singleton)
10:10 AMSteven Bachrach, "Computational studies of organic superbases"
10:40 AMElfi Kraka, "The decisive role of hydrogen-bonds in chiral discrimination - unraveled by quantum chemical means"
11:00 AMKevin Riley, "Halogen bonds in protein-ligand complexes"
11:30 AMCharles Edwin Webster, "The many phosphoryl transfers of Phospholipase D superfamily: a quantum mechanical theoretical study"
11:50 AMClosing Remarks
12:00 PMLunch and Business Meeting