Our research involves utilization of computationally derived chemical and physical properties, in conjunction with experiments, to enhance the understanding of control within technologically important chemical structures and reaction processes. Emphasis is placed on enhancements of quantum chemical algorithms specifically for application to a) conformational equilibria and dynamics, b) understanding and control of the detailed nature of the aromatic structure and character in materials, and c) the structure and dynamics of reactions in solution phase. In these applications, dynamical and nondynamical correlation, and solvation effects need to be addressed, but their operative nature is not yet completely understood, nor fully accounted for at all levels by available theoretical procedures. The studies build upon our quantum mechanical (QM) developments and advances in methodology, including reaction path following, dynamics, parallel tools, solvation techniques, and new procedures for analysis of quantum mechanical data using molecular graphics.
Our research is at the interface of Theoertical Methods development and applications of computational methods to problems across several disciplines, highlighted with experimental collaborations. The research involves utilization of computational methodologies for prediction of chemical and physical properties, in conjunction with experiments, to enhance the understanding of control within technologically and biologically important chemical structures and reaction processes.
A large variety of computational tools, including a variety of computational chemistry software, visualization and analysis tools, and computer, grid, and middlware technologies for enabling computation on a wide variety of compute platforms and environments, are applied in our research as well as teaching efforts.
The following specific topics are central to our current research:
♦ QM and Hybrid QM Model development
♦ Interactions in complex environments
♦ Reaction Path Following, Solvation and Direct Dynamics of Ground and Excited State Processes
♦ Aromatic Constructs and Materials Science
♦ Software and Infrastructure Development:
* QM algorithms that expand the GAMESS computational chemistry platform.
* Advancements of computation to HPC and grid computing,
including development of grid middleware, workflow, and web services tools and environments.
Our group is primarily stationed in Zürich, Switzerland, as a member of the Organic Chemistry Institute at the Universität Zürich. However, we also have many members, coworkers and collaborators abroad. The Baldridge Research Group moved to Zürich from San Diego, California in 2003, as a research group at the University of California, San Diego, working at the San Diego Supercomputer Center at the La Jolla campus.
The Baldridge Group maintains a computational grid for the development and better understanding of grid computations and associated infrastructure. It consists of resources at the University of Zurich (UZH), Switzerland, and at the San Diego Supercomputer Center (SDSC), USA. We also participate in a number of different projects related to grid computing.