Summary of

MoleCVUE meeting

May 22 - May 24, 2012

Attendees:
Don Clarke
Fordham University
Lisa Bell-Loncella
University of Pittsburgh-Johnstown
William Kennerly Skidmore College
Kevin Range
Lockhaven University
Julie Aaron DeSales University
Sara Hayik
DeSales University
Swarna Basu
Susquehanna University
Gary Hoffman
Elizabethtown College
Jim Foresman York College of Pennsylvania
Karl Oberholser
Messiah College
John Ranck
Elizabethtown College (emeritus)
Dan Libby
Moravian College
Carl Salter
Moravian College
Lorena Tribe
Penn State Berks
Jason Sonnenberg
StevensonUniversity
Jeff Wolbach
Albright College

Software discussed:

Gaussian 09
Proteopedia/Jmol
Rosetta, Foldit, etc.
ChemNMR

Sessions:

Progress Reports
JMol and Proteopedia (Karl Oberholser)
Solvation of silver chloride and sodium chloride (Gary Hoffman)
Research presentations
Vibrational analysis of flexible, chiral molecules; Kinetics of deuteration of 5-methoxyindole; Electronic structure of nanotubes and nanoribbons (Jim Foresman)
Transition state calculations (Jeff Wohlbach)
Walsh diagrams; polyaromatic hydrocarbons (Will Kennerly)
Protein structure prediction with post-translational modifications (George Kouri)
Lysine adsorption on montmorillonite (Meserret Zekarias; Lorena Tribe)
Curricular issues
Subject material for physical chemistry (Kevin Range)
Computational exercises in physical chemistry (Will Kennerly)
Student-led laboratory exerices in general chemistry (Kayla and Ralph; Lorena Tribe)
Discussion items
Atoms first ordering for general chemistry
Lewis acid/base theory; how do you teach it and what computational exercises are reasonable?
Spin contamination in DFT
Inaccuracies in predicted NMR spectra
Workshop projects
Lewis acid/base reactions
Electronic structure in sequence of linked aromatic rings
JMol model kit
Raman spectroscopy