Theory and Computation

Featured Research

Reversible C−C Coupling in a Uranium Biheterocyclic Complex
 — Dr. Paula Diaconescu
The C−C coupling of two molecules with a ferrocene 1,1′-diamide ligand

Dr. Diaconescu investigates The C−C coupling of two molecules of 1-methylbenzimidazole, effected by a neutral uranium dibenzyl complex and supported by a ferrocene 1,1′-diamide ligand.



The Theory and Computation Group in molecular and biochemical sciences at UCLA has been formed to bring together scientists who are developing and applying computation and simulation for the solutions of chemical and biological problems.

Theory, mathematics, and computation comprise a fundamental research core of physical and life sciences, and UCLA excels in all areas, from quantum and statistical mechanics through bioinformatics.

The Theory and Computation graduate program involves training in the whole broad field, but also concentration on research on one of the forefront fields of theory and computation.

Our Research Facility


Professor Anastassia N. Alexandrova
Professor Anastassia Alexandrova and her group work on theory and computation of materials, ranging from novel catalytic interfaces to artificial enzymes, and to small clusters in the gas phase and variety of other contexts. The group explores the last frontier of inorganic chemistry, in terms of their electronic structure and chemical bonding. They also develop new computational methods for multi-scale modeling of complex materials in realistic conditions relevant to their use in technology,
Professor Emily Carter
Dr. Carter’s current research includes the development of efficient and accurate quantum mechanics simulation techniques such as her embedded correlated wave function and orbital-free density functional theories. She uses these and other quantum simulation techniques to enable discovery and design of materials for sustainable energy technologies, including converting sunlight to electricity and producing chemicals, fuels, and desalinated water from renewable energy.
Professor Paula L. Diaconescu
The Diaconescu group designs metal complexes supported by ferrocene-based chelating ligands. All projects under investigation harness ferrocene’s unique electronic properties to impart unusual reactivity in the activation of small molecules and to generate biodegradable polymers.
Professor David S. Eisenberg
Professor David Eisenberg and his research group focus on protein interactions. In their experiments they study the structural basis for conversion of normal proteins to the amyloid state and conversion of prions to the infectious state. In bioinformatic work, they derive information on protein interactions from genomic and proteomic data, and design inhibitors of amyloid toxicity.
Professor William M. Gelbart
Professor William M. Gelbart directs a research program, with Professor Charles M. Knobler, which features the interplay between a range of theoretical and experimental approaches to elucidating the physics of viral infectivity. Differences between the life cycles of DNA and RNA viruses -- in particular, how their genomes are packaged into and released from virus particles -- are investigated in terms of the differences between DNA and RNA molecules as physical objects. The tools and methods range from the statistical mechanics of simple models to in vitro systems consisting of a few purified components and to cell culture studies.
Professor James K. Gimzewski
Professor James Gimzewski focuses on nanoscale science and technology with an emphasis on mechanics on the nanoscale. His research consists of: (1) Nanomechanical dynamics and nanoarchitechtonics of living cells. This work is related to cancer, the action of drugs, environmental factors and other mutations in individual cells. His research pioneers the role of mechanics and cellular motion with the aim to develop new forms of medical diagnoses at the single cell level. (2) Use of biochemistry and AFM to gene profile DNA on the single molecule level. (3) Production of compact high energy beams of neutrons, photons, ions, and electrons using point source emitters coupled with piezoelectric and pyroelectric effects.
Professor Kendall N. Houk
K. N. Houk is the Saul Winstein Chair in Organic Chemistry. His group develops qualitative rules to understand reactivity, models complex organic reactions with computational methods, and experimentally tests the predictions of theory. Current interests include the computational design of enzymes to catalyze unnatural reactions, the quantitative modeling of stereospecific reactions used in synthesis, mechanisms and selectivities of organometallic reactions, studies of mechanisms and dynamics of cycloaddition reactions. especially bioorthogonal cycloadditions, the design, synthesis, and reactions of hemicarcerands and other host-guest complexes, and the computational design of organic materials for photovoltaic devices.
Professor Christopher J. Lee
Professor Christopher Lee's main area of research is in bioinformatics. His group studies 1) analysis of alternative splicing and genome evolution, 2) analysis of protein evolutionary pathways, and 3) development of a general framework for working with genomic data as an abstract graph database.
Professor Alexander J. Levine

Professor Alexander Levine and his group study a variety of problems in the field of soft condensed matter and biophysics. His research involves the application of continuum mechanics and hydrodynamics to biomaterials ranging in length scale from single proteins to biopolymer networks spanning tens of microns, as well as studying some aspects of the statistical mechanics of neuronal networks, phase transitions in colloidal crystals, and even laser trapping of colloidal particles with more complex shapes.

Professor Raphael D. Levine

Professor Raphael Levine pursues research into electronic transport in two-dimensional quantum dot array systems that both hold promise for new electronic devices at the nanoscale and allow researchers to probe fundamental questions regarding electron transport in ordered and disordered lattices. He also investigates chemical reaction dynamics in extreme conditions, such as the hypersonic impact of molecular clusters on solid surfaces.

Professor Daniel Neuhauser
Professor Daniel Neuhauser is interested in a theoretical understanding of nanoscale devices capable of controlling: i) light (plasmonics, nanopolaritonics), ii) current (nanoelectronics), and iii) spin(spintronics, spinbirefringence.) His group uses computer-aided simulations to model the physical properties of various classes of nanosystems.
Professor Philippe Sautet
Prof. Sautet's research focuses on modeling surfaces and nanomaterials for energy, catalysis and biomolecular applications. His group's activity is centered on first-principles simulations of surfaces (in the form of model planar systems or of the surface of nanomaterial), of the interaction and organization of molecules at these surfaces and of their chemistry and catalytic reactivity. A large part of the activity aims at understanding molecular reactivity on the surface of heterogeneous catalysts from a computational chemistry approach.
Professor Benjamin J. Schwartz
Professor Benjamin Schwartz conducts research in the electronic structure of conjugated polymers. Such materials have the electrical properties of semiconductors but the mechanical properties and processing advantages of plastics. His group also studies solvent effects on chemical reactivity, and photochemistry.
Professor Alexander Spokoyny
Research in the Spokoyny laboratory is devoted towards establishing new synthetic avenues, structural understanding, and applications for inorganic and organomimetic clusters. These efforts will reveal novel and potentially useful solutions to important problems in the field, including: catalysis, energy storage and selective recognition and labeling of biomolecules.
Professor Todd O. Yeates
Professor Todd Yeates and his group focus heavily on structural, computational, and synthetic biology aspects of chemistry. His emphasis is on supra-molecular protein assemblies and synthetically designed protein assemblies, and conducts research in computational genomics in order to infer protein function and to learn new cell biology.