The Computational and Theoretical Group at UMBC has broad interests in solving research problems in physical organic, main group inorganic and biophysical chemistry. Our research programs are involved in developing new and innovative computational methods and conceptual models, as well as utilizing existing software packages, to solve important problems in structure, function, energetics and dynamics. Specific programs of current research in theoretical chemistry include the study of strained, aromatic and ‘exotic’ compounds whose compositions traverse the periodic table. Computational chemists at UMBC are developing novel methods to understand protein-protein interactions, to investigate DNA structure as a function of counterion type, charge and concentration and to calculate the vibrational dynamics of large macromolecules.
FACULTY WITH RESEARCH INTERESTS IN COMPUTATIONAL/THEORY
Interplay of molecular structure and energetics; chemical bonding theory; quantum chemistry and calorimetry; rules and regularities of chemical phenomena.
High-throughput DFT calculations of new families of functional materials; we investigate solid state materials whose properties are a consequence of their crystal structure and the elements that compose the material.