Computational

A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.

A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers and information on conferences sponsored or co-sponsored by the forum.

Publishes papers reporting new theories, methodology, and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics.

Includes table of contents for his book, java applets for related courses, and articles on the development of this subject

The MD Group is concerned with molecular and mesoscopic dynamics simulation studies of complex biomolecular systems such as biopolymers and lipid aggregates.

Part of the Division of Computational Bioscience (DCB/CIT) of the National Institutes of Health. Research involves the development and application of theoretical and computational methodologies.

Molecular reaction dynamics in condensed phases; simulations of biomolecules (Hebrew University, Jerusalem).

Ab initio and density functional quantum chemistry (Georgia Institute of Technology).

Quantum molecular dynamics with a particular focus on coherent control and photochemistry in condensed phases (Hebrew University, Jerusalem).