Bibliography of Michael C. Zerner

Abstract

Research InterestsTheoretical chemistry, computational chemistry, molecular electronic structure, bonding and reactivity, molecular electronic spectroscopy, theoretical transition metal chemistry, photosynthesis, nitrogen fixation, and others. Methods for calculating the electronic structure of large molecular systems is of interest, and one such model, and the associated software (ZINDO) is in very widespread use today. Methods for calculating molecular electronic spectra, especially of high-spin systems, is of interest. Metal-metal bonding and the chemistry of transition metal complexes is of major interest, as is both homogeneous and heterogeneous catalysis involving transition metals. Electronic structure methods that go beyond the independent particle (molecular orbital) model are of interest, such as higher order perturbation theory and models based upon the coupled-cluster ansatz. Current research also includes the development of models for including solvent effects in quantum chemistry. Such models include reaction field (continuum) theory, as well as mixed quantum mechanical/classical mechanical techniques.