Latest News

·         Nov.  1, 2009

2009 Annual Report   

·         Aug.  11, 2008

2008 Annual Report   

·         Feb. 18, 2008

2005-2008 Research Report   

·         Nov. 13, 2007

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.

ONR review summary 

Overview by Bruce Garrett

New density functionals by Yan Zhao

Solvation modeling and computational electrochemistry by Alek  Marenich

Hybrid methods by Marat Valiev

Methods and code integration by Ryan Olson

·         Aug.  4, 2007

2007 Annual Report    

·         April. 4, 2007

  Progress Report from EMSL

We have implemented a new computational approach for potential of mean force (PMF) calculations for reaction processes in complex chemical systems. Our approach combines different theoretical methodologies to provide an accurate and yet efficient way to study 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 (QM/MM) method, including both density-functional and high-level coupled cluster methodologies. The thermal effects of the classical (“solvent”) environment are fully included based on sampling solvent configurations for an equilibrium ensemble. The structural parameters of the reaction pathways are determined using a novel implementation of the nudged elastic band approach. The free energy differences are calculated using a double perturbation method where the major part of the statistical averaging uses an effective classical representation of the system that can be calculated more efficiently than the action Hamiltonian.

·         Mar. 7, 2007

Research Report on Project  

·         Mar. 31, 2005

A description of the ITCCD project is online at the PNNL website


·         Jan. 14, 2005

The research program was funded!



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