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2005 International Conference on MEMS,NANO and Smart Systems
Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package
Banff, Alberta, Canada
July 24-July 27
ISBN: 0-7695-2398-6
ASCII Text
x 
 
S. Gusarova, T. Ziegler, A. Kovalenko, "Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package," MEMS, NANO, and Smart Systems, International Conference on, pp. 207-208, 2005 International Conference on MEMS,NANO and Smart Systems, 2005.
 
 
BibTex
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@article{ 10.1109/ICMENS.2005.108,
author = {S. Gusarova and T. Ziegler and A. Kovalenko},
title = {Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package},
journal ={MEMS, NANO, and Smart Systems, International Conference on},
volume = {0},
year = {2005},
isbn = {0-7695-2398-6},
pages = {207-208},
doi = {http://doi.ieeecomputersociety.org/10.1109/ICMENS.2005.108},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
x 
 
TY - CONF
JO - MEMS, NANO, and Smart Systems, International Conference on
TI - Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package
SN - 0-7695-2398-6
SP207
EP208
A1 - S. Gusarova,
A1 - T. Ziegler,
A1 - A. Kovalenko,
PY - 2005
KW - null
VL - 0
JA - MEMS, NANO, and Smart Systems, International Conference on
ER -
 
S. Gusarova, National Institute for Nanotechnology
T. Ziegler, University of Calgary
A. Kovalenko, National Institute for Nanotechnology

The 3D Restricted Interaction Site Model (3DRISM) in combination with the Density Functional Theory (DFT) method [1] was implemented in the Amsterdam density functional program (ADF) [2]. This allows to calculate the molecular properties of solute in molecular liquid with high level of accuracy comparable with simulations but with less computational cost. The expressions for first derivatives of the free energy with respect to the solute nuclear coordinates were obtained. As a result the analysis of the Potential Energy Surface (PES), such as the modeling of nanosupported catalytic reactions or calculation of infrared spectra, is possible.

Citation:
S. Gusarova, T. Ziegler, A. Kovalenko, "Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package," icmens, pp.207-208, 2005 International Conference on MEMS,NANO and Smart Systems, 2005
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