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THEORETICAL AND COMPUTATIONAL CHEMISTRY AT UCLA |
The department has a rich array of research projects in theoretical and computational chemistry in physical chemistry and in biochemistry, inorganic chemistry and organic chemistry. Brief summaries of the faculty and research programs are given on this page. For additional information, call 310-825-3150 or e-mail chair@chem.ucla.edu.
Emily A. Carter - B.S., University of California, Berkeley; Ph.D., California Institute of Technology
Ab initio molecular dynamics (AIMD), kinetics, and energetics for surface chemistry of semiconductors, metals, and metal-ceramic interfaces. Development of hybrid quantum mechanics methods. Pseudospectral local correlation, embedding techniques, adaptive mesh. AIMD, density functional theory-tight binding theory for transition metals.
William M. Gelbart - B.S., Harvard University; Ph.D., University of Chicago
Theory of light scattering and optical properties of simple fluids; orientational order in flexible polymers and liquid crystals; statistical thermodynamics of surfactant solutions, micro-emulsions, and interfaces; elastic and strength properties of composite materials.
Daniel Kivelson - A. B., M.S., PhD. Harvard University
Structure of molecular liquids and molecular theory of transport and relaxation phenomena in liquids, viscoelastic fluids, glasses and bilayers, dynamic light scattering in liquids, theory of chemical reactions in liquids, magnetic resonance and spin-relaxation.
Raphael D. Levine - M.Sc., The Hebrew University; PhD. Nottingham University
Dynamics of chemical reactions in the gas phase, in solution and of surfaces, with special reference to the energetic and steric requirements. Spectroscopy and dynamics of highly excited molecules including above the dissociation limit. The application of information theory and of algebraic techniques in chemical physics.
Daniel Neuhauser - M.Sc., PhD., California Institute of Technology
Quantum chemical dynamics; exact quantal solution of atom-molecule scattering dynamics with extensions to molecule-molecule reactions. Spectral approaches for determination of molecular bound-states. Real-time path integral methods. Approaches for controlling molecular motion with femtosecond and continuous-wave lasers. Extension of gas-phase quantum investigations to solutions and biologically important environments.
Benjamin Schwartz - B.S., University of Michigan; Ph.D., University of California, Berkeley
Classical, quantum, and non-adiabatic molecular dynamics simulations.
James Bowie - B.A., Carleton College; Ph.D., Massachusetts Institute of Technology
Structure and folding of proteins, particularly membrane proteins, experimental and computational analysis of protein structure and function, signal transduction.
David Eisenberg - A. B., Harvard University; D. Phil., Oxford University
Protein structure, computational interpretation and determination of protein structures using semi-empirical methods, including 3D profiles, sequence profiles, atomic solvation parameters, and hydrophobic moments. Protein design. Interpretation of genome sequences.
Todd Yeates - B.S., Ph.D., University of California, Los Angeles
Three-dimensional structure and function of proteins by X-ray diffraction; computational analysis of macromolecules; analysis of protein surface geometry and problems of macromolecular recognition. Neural network and other approaches to the "phase-retrieval problem" in crystallography.
Kendall N. Houk - A.B., M.S., Ph.D., Harvard University
Exploring the origin of antibody catalysis; conformations and kinetics of binding of small molecules by hosts and hemi-carcerands; design and experimental investigation of stereoselective organic reactions and catalysts; pericyclic reaction mechanisms, rates, and synthetic applications; dynamics of fast organic reactions, entropy control, and solution simulations.
Jeffrey I. Zink - B.S., University of Wisconsin; Ph.D., University of Illinois
Excited state processes in metal complexes including luminescence, photochemistry and photocatalysis; laser pump-probe studies of reactive organometallic intermediates; spectroscopic investigations of structure and bonding in transition metal complexes, single crystal polarized spectroscopy; resonance Raman spectroscopy; triboluminescense.
Orville L. Chapman - B. S., Virgnia Polytechnic Institute; Ph.D., Cornell University
Organic materials; educational computing and information technology in education.
Robin L. Garrell - B.S., Cornell University, M.S., Ph.D., University of Michigan
Calculations of peptide conformations and peptide-surface interactions; calculation of vibrational spectra by ab initio methods to aid in the interpretation of experimental spectra.