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Overview
The 2016 Midwest Theoretical Chemistry Conference will open for Check-In and On-Site Registration at 5 PM on
Thursday June 9. A Welcome Reception and Poster Session will be held 6-8:30 PM.
All events on Thursday, June
9 will be held in the Chevron
Science Center (219 Parkman Avenue, Pittsburgh, PA 15260).
The conference will continue with one full day of presentations (Friday, June 10) and one half-day (Saturday, June 11).
The meeting is expected to end by 12:30 PM on Saturday June 11.
All events on Friday and Saturday June 10
& 11 will be held at the University Club (123 University Pl, Pittsburgh, PA 15260).
Tentative Schedule
Thursday
All Thursday events will be held in Chevron Science Center| 5:00 - 6:00 PM | Registration Chevron Science Center atrium |
|
| 6:00 - 6:05 PM | Opening Remarks | |
| 6:05 - 8:30 PM | Poster Session I & Reception/Pizza Dinner | |
Friday
All Friday events will be held in Ballroom A, University Club| 8:00 - 8:30 AM | Breakfast | |
| 8:30 - 8:50 AM | Johannes Hachmann SUNY Buffalo |
A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space |
| 8:50 - 9:10 AM | Ismaila Dabo Pennsylvania State University |
First principles prediction of the electrochemical stability of bimetallic catalysts for use as fuel cell electrodes |
| 9:10 - 9:30 AM | Kexi Liu University of Pittsburgh |
Density Functional Theory Study of Oxygen Reduction Reaction on Non-Precious Transition Metal/Nitrogen Doped Carbon Catalysts |
| 9:30 - 9:50 AM | Dominic Alfonso NOE/NETL |
Modeling of CO + NO Reaction on Rh: Density Functional Theory and Microkinetic Modeling Studies |
| 9:50 - 10:30 AM | William Schneider University of Notre Dame |
Invited Talk: Operando Computations for Discovery in Heterogeneous Catalysis |
| 10:30 - 10:50 AM | Coffee Break | |
Session 2
Session Chair: Toru Shiozaki (Northwestern University)
| 10:50 - 11:30 AM | Ben Levine Michigan State University |
Invited Talk: Conical Intersections and Non-Radiative Recombination in Semiconductor Nanocrystals |
| 11:30 - 11:50 AM | Nina Tyminska SUNY Buffalo |
The Role of Oxygen Vacancies in The Oxygen Evolution Reaction on Barium Titanate (001) surfaces: A DFT+U study |
| 11:50 - 12:10 PM | Alexander Rusakov University of Michigan |
Temperature-dependent Green’s functions for the electron-correlation problem in extended systems |
| 12:10 - 12:30 PM | Alexei Kananenka University of Michigan |
Self-consistent second-order Green's function theory embedded into mean-field theory |
| 12:30 - 1:30 PM | Lunch Break | |
Session 3
Session Chair: Karl Johnson (University of Pittsburgh)
| 1:30 - 2:10 PM | Maria Szczesniak Oakland University |
Invited Talk: New advances in Density Functional Theory for intermolecular interactions |
| 2:10 - 2:30 PM | Jovan K. V. Jose Indiana University |
A Rapid Method for the Evaluation of Chiroptical Vibrational Spectra of Large Molecules |
| 2:30 - 3:10 PM | Krishnan Raghavachari Indiana University Bloomington |
Invited Talk: Fragment-Based Methods for Calculating Accurate Energies and Spectroscopic Properties of Large Molecules |
| 3:10 - 3:30 PM | Coffee Break | |
Session 4
Session Chair: Katherine Hunt (Michigan State University)
| 3:30 - 4:10 PM | Lyudmila Slipchenko Purdue University |
Invited Talk: Polarizable QM/MM: yes, no, maybe? |
| 4:10 - 4:30 PM | Carlos Borca Purdue University |
Exploiting Timescale Separation between Energy Contributions to Accelerate Molecular Dynamics in the Effective Fragment Potential |
| 4:30 - 4:50 PM | Lisandro Hernandez Kettering University |
Assessing the Quality of Approximate Quantum Dynamics in Condensed Phase |
| 5:00 - 5:50 PM | Ken Dill Stony Brook University |
Keynote Lecture: New approaches to computational searching and sampling in protein folding. |
| 6:00 - 8:30 PM | Poster Session II & Dinner Buffet | |
Saturday
All Saturday events will be held in Ballroom A, University Club| 8:00 - 8:30 AM | Breakfast | |
| 8:30 - 9:10 AM | Tom Beck University of Cincinnatti |
Invited Talk: Modeling ion binding in the bacterial chloride membrane transporter and implications for the proton/chloride exchange cycle |
| 9:10 - 9:30 AM | Maxim Ivanov Marquette University |
Point Charges Meet Accuracy of Multipoles: Presenting Atom-Centered Lebedev Charged Spheres |
| 9:30 - 9:50 AM | Serzan Sakipov Carnegie Mellon University |
Accurate pKa Calculation of Titrable Groups in Ensembles of Protein Conformations with Application to pH Dependent Unfolding |
| 9:50 - 10:10 AM | Elena Ivanova Marquette University |
S-Nitrosothiol-Thiol Reactions of Biological Significance: Computational Modeling of S-Thiolation Pathway |
| 10:10 - 10:30 AM | Pradeep Gurunathan Purdue University |
BioEFP: Extension of the Effective Fragment Potential method to biomolecules: Benchmarks and application to the Green Fluorescent Protein |
| 10:30 - 11:00 AM | Coffee Break | |
Session 6
Session Chair: Daniel Lambrecht (University of Pittsburgh)
| 11:00 - 11:40 AM | Jochen Autschbach SUNY Buffalo |
Invited Talk: Calculating magnetic resonance parameters across the periodic table |
| 11:40 - 12:00 PM | Elyse Kleist Syracuse University |
Efforts towards prediction of NH(D) and CH(D) isotopic exchange effects on 13C NMR spectra of small, rigid lactams via computational chemistry |
| 12:00 - 12:20 PM | Anirban Mandal Michigan State University |
Gauge-invariant expectation values of the energy of a molecule in an electromagnetic field |
| 12:20 - 12:40 PM | B. Scott Fales Michigan State University |
Spin purification and projection methods for determinantal configuration interaction |
| 12:40 - 12:45 PM | Closing Remarks | |