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


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


All Friday events will be held in Ballroom A, University Club

Session 1
Session Chair: Jan Steckel (NETL)
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
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
Density Functional Theory Study of Oxygen Reduction Reaction on Non-Precious Transition Metal/Nitrogen Doped Carbon Catalysts
9:30 - 9:50 AM Dominic Alfonso
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
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
Temperature-dependent Green’s functions for the electron-correlation problem in extended systems
12:10 - 12:30 PM Alexei Kananenka
University of
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
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
Keynote Lecture: New approaches to computational searching and sampling in protein folding.
6:00 - 8:30 PM Poster Session II & Dinner Buffet


All Saturday events will be held in Ballroom A, University Club

Session 5
Session Chair: John Keith (University of Pittsburgh)
8:00 - 8:30 AM Breakfast
8:30 - 9:10 AM Tom Beck
University of
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
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
Gauge-invariant expectation values of the energy of a molecule in an electromagnetic field
12:20 - 12:40 PM B. Scott Fales
Michigan State
Spin purification and projection methods for determinantal configuration interaction
12:40 - 12:45 PM Closing Remarks