|
Date |
Speaker |
Title |
Group |
|
Start of Spring 2005 Series!
|
|
|
Jan. 20
|
Sophia Zhao
|
Polymorphs of The Drug Ibuprofen
|
Siepmann
|
Jan. 27
|
|
Waves & Beams cancelled due to scheduling conflict
|
|
Feb. 3
|
Yan Zhao
|
Development and Assessment of Semi-empirical
Hybrid Meta-Generalized Gradient Approximation Exchange-Correlation
Functionals for Thermochemistry, Thermochemical Kinetics, and Nonbonded
Interactions
|
Truhlar
|
Feb. 10
|
Dr. Chaoyuan Zhu
|
Decay of mixing with decoherent and coherent
switching for non-Born-Oppenheimer trajectories
|
Truhlar
|
|
Feb. 17 |
Divesh Bhatt
|
Towards Solubility of Phenol in Water using Monte-Carlo Simulations
|
Siepmann
|
Feb. 24
|
Sudeep Bhattacharyay
|
A QM/MM Simulation of the Enzymatic Proton and Hydride Transfer Reactions
in Medium Chain Acyl-CoA Dehydrogenases: Modeling the Effect of Mutations on
Catalysis
|
Stankovich
|
Mar. 3
|
|
Waves & Beams cancelled due to scheduling conflict
|
|
Mar. 10
|
|
Waves & Beams cancelled due to scheduling conflict
|
|
Mar. 17
|
|
*
*
*
*
*
*
Spring Break!
*
*
*
*
*
*
|
|
|
Mar. 24
|
Ben Gherman
|
Modeling Dioxygen Activation by Biomimetic
Cu(I) Complexes using DFT and CASPT2 Methods
|
Cramer
|
Mar. 31
|
Arindam Chakraborty
|
Quantum mechanical reaction rate constants by
vibrational configuration interaction:
Application to the OH + H2 ---> H2O + H reaction
|
Truhlar
|
Apr. 7
|
Erin Dahlke
|
An Assessment of Density Functional Methods for
Small Water Cluster
|
Truhlar
|
Apr. 14
|
Becky Eggimann
|
The Aqueous Vapor-Liquid Interface: A Simulation
Perspective
|
Siepmann
|
|
Apr. 21 |
Ben Ellingson
|
Applications of Variational Transition State Theory
|
Truhlar
|
Apr. 28
|
Franz Fan
|
Studies on the enzymatic reaction of E coli malate dehydrogenase
|
Gao
|
May. 5
|
Adam Chamberlin
|
A proposed model to calculate free energies of
solvation as a function of temperature
|
Truhlar
|
End of Spring Term
|
|
Waves & Beams will resume Fall term 2005
|
|