On Oct. 16-18, we had a very good review of our ONR grant at Washington, DC. The summary and the slides for our report are listed below.
Progress Report from EMSL
We have implemented a
computational approach for potential of mean force (PMF) calculations
reaction processes in complex chemical systems. Our approach combines
theoretical methodologies to provide an accurate and yet efficient way
reaction dynamics in a wide range of problems. To provide an accurate
description of the potential energy surfaces, we utilize acombined
quantum-mechanical molecular mechanicsal
method, including both density-functional and high-level coupled
methodologies. The thermal effects of the classical (“solvent”)
fully included based on sampling solvent configurations for an
The structural parameters of the reaction pathways are determined using
implementation of the nudged elastic band approach. The free energy
are calculated using a double perturbation method where the major part
statistical averaging uses an effective classical representation of the
that can be calculated more efficiently than the action Hamiltonian.
A description of the ITCCD project is online at the PNNL website
The research program was funded!
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