Main 2013



July 25-27, 2013

Lewisburg, PA


The 12th annual MERCURY Conference for undergraduate computational chemistry was held July 25-27, 2013 at Bucknell University in Lewisburg, PA.


This year’s speakers included:

  • Prof. Orlando Acevedo, Auburn University

    Chemical Reactions at Aqueous Surfaces, in Ionic Liquids, and within Catalytic Antibodies from QM/MM Simulations

  • Prof. Michelle M. Francl, Bryn Mawr College

    Sliding Scales: Tools for Predicting and Understanding Molecular Structure from Paper and Pencil to Beowulf Clusters

  • Prof. Francesco Paesani, U. of California, San Diego

    Modeling of Metal-organic Frameworks with a Particular Emphasis on Structural Properties, Water Adsorption, and Proton Transport

  • Prof. Donald G. Truhlar, U. of Minnesota

    Density Functional Theory: Background, Challenges, and Some Success

  • Prof. Ralph Wheeler, Duquesne University

    Estimating Free Energy Differences using Molecular Dynamics Simulations: Amino Acid Side Chain pKa Values in Cytochrome bc1

  • Prof. Theresa Windus, Iowa State University and The Ames Laboratory

    Extrapolation Methods for Getting High Accuracy Correlation Energies of Both Ground and Excited States

Q-Chem Mini-workshop

On Thursday, July 25, from 1:30 – 5:00 pm, just before the conference officially started, there was a mini-workshop on electronic structure, highlighting development of algorithms and analysis tools inside of the quantum chemistry program, Q-Chem. The workshop was led by Joe Subotnik (University of Pennyslvania) and Yihan Shao (Q-Chem). In a short time period, the organizers demonstrated how to open up the black box of quantum chemistry and make modifications to the existing code, recompile, debug and get data. The focus was on localized orbitals: how to define them, obtain them, and visualize them. The workshop was free (with a maximum of 25 participants) and it included lunch on Thursday as well.

  • Prof. Joe Subotnik, University of Pennyslvania
  • Dr. Yihan Shao, Q-Chem