Molecular Orbital Studies in Bio-organic Chemistry, Materials, Strong Field Chemistry and Ab Initio Molecular Dynamics

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Bernhard Schlegel of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on developing electronic structure methods for a large number of projects including materials chemistry; bio-organic chemistry; the response of molecules to strong fields; and ab initio molecular dynamics (AIMD). Code is being developed to explicitly integrate the time-dependent Hartree-Fock and density functional equations, and to carry out Ehrenfest dynamics. This is being used to study the electronic and molecular dynamics ofmolecules in intense laser fields prior to ionization. Ab initio molecular dynamics will be applied to benzene dication fragmentation and to study reaction branching ratios. The mechanism of OXA-10 beta-lactamase and carbonic anhydrase, and inhibition of matrix metalloproteases are being investigated by QM/MM methods. Studies in materials, inorganic and organometallic chemistry include zinc oxide chemical vapor deposition and atomic layer deposition, excited states and non-linear optical properties of donor-acceptor conjugated macrocycles and bonding in main group metal - transition metal complexes. To support these studies, new computational methods are being developed in areas such as reaction path optimization, automated potential energy surface searching and ab initio molecular dynamics.. The work is having a broad impact on a wide variety of topics in chemistry.