Center for Theoretical Studies of Physical Systems (CTSPS)

                                              Clark Atlanta University

         Molecular dynamics and materials (MDM)

 Dr. Yitbarek Habte-Mariam's research is in the area of computational quantum chemistry. Various methods theoretical models along with natural bond orbital and atoms-in-molecules  theories are being used. Three main areas of interest are pursued. In the first, our efforts are focused on (a) the modeling of the redox chemistry of the anthracyclines (ANs) by quantum chemical-topological analysis, and (b) the energetics- and reactivity-guided design of new AN analogs for potential improvement in chemotherapeutic values. These efforts are united by a common theme of our long-term object, which is getting insight into the molecular bases of the actions of the ANs. In the second, modern ideas of hydrogen bonding within the tenets of the quantum theory of atoms in molecules (QTAIM) and the role of hydrogen bonding in electron transfer processes are being pursued. In the third, our objective is to gain some insight into precursor-to-ceramic conversion processes, which will impact to a great deal the practical chemistry of the pyrolysis technology of materials processing.

 Dr. Xiao-qian Wang.....

Dr. Musin's research interests are in the field of quantum and computational chemistry. He deals with the multi-scale quantum chemical calculation of electronic structure and properties of molecular systems, chemical reactivity, mechanisms of chemical reactions. First-principles and molecular dynamics simulation of large bio-molecular systems and crystalline solid. Quantum chemistry of open-shell systems and magnetic materials. Mechanisms of high spin states formation in multi-spin organic, organometalic, and coordination compounds.

  Dr. Henry L. Neal is interested in the density functional theory. The most recent efforts involve the construction of the energy density functionals for systems with small particle number and/or low dimensions. These functional are then explored to search for a general method for extending them to systems with arbitrary particle number and dimensions.  

[ Home ] [ Up ]

Copyright © 2004 Center for Theoretical Studies of Physical Systems
Last modified: February 13, 2004