Siddharth Dasgupta

Director, Materials and Molecular Simulation Center
California Institute of Technology
Mail Stop 139-74
Pasadena, CA 91125, USA

(In development)


Accelerated Strategic Computing Initiative (ASCI)

1998 October Site Visit
HighExplosives (HE)

Research interests

o Force Fields for Molecular Simulations

The Hessian Biased Force Field (HBFF) Method [J. Chem. Phys. 90, 7207 (1989)] was developed to generate vibratioally accurate force fields for simulation. Recent modifications include the SVD(Singluar Value Decompositon) method for force field optimizations. [J. Chem. Phys. 104, 2898 (1996)]

o Proteins and Biological Macromolecules

o Polymers

Using vibrationally accurate force fields, we have simulated the properties of a variety of polymers which include:

o Molecular Dynamics of Very Large Systems on Massively Parallel Machines

o Mechanism of Organic BEDT-TTF Based Superconductors BEDT-TTF [J. Am. Chem. Soc. 117, 8154 (1995)]

Recent Publications

Originally from INDIA

Home of the Taj Mahal

The Taj

From the State of - West Bengal

Siddharth Dasgupta
139-74, Beckman Institute
CALTECH, Pasadena, CA 91125
United States of America
E-mail: sdg@wag.caltech.edu
Tel: (818) 395-2725/2720
Fax: (818) 585-0918