Batista Group Homepage v2
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Welcome to the Batista Group Homepage
Theoretical Chemistry Group at Yale
Publications
[edit]Links
Yale Graduate Program in Biophysics
Yale Scientific article about research in the Batista Group
[edit]Research
COMPUTER simulations are extremely useful tools of modern theoretical chemistry that provide fundamental understanding of molecular processes and rigorous interpretations of experiments from first principles. However, a rigorous and general method for describing the influence of quantum effects on equilibrium and dynamical properties of complex systems (e.g., those with many degrees of freedom) has yet to be established. Such an accomplishment would make a major impact in our understanding of a wide range of chemical processes, including reactions in bio-molecules where proton and electron transfer often involve quantum tunneling and coherences. In addition, a broad area of research and technology development would also benefit from these advances in computational methods, since there is currently a real need for truly convenient and powerful techniques capable of describing quantum processes in new materials.
Our research is concerned with the development of rigorous and practical methods for simulations of quantum processes in complex systems as well as with applications studies of photochemical processes in proteins, semiconductor materials, and systems of environmental interest.
We have recently made significant progress toward the establishment of rigorous quantum mechanical approaches for describing equilibrium and dynamical properties of complex quantum systems. We are currently investigating how to extend these calculations to investigate quantum mechanical processes involved in light harvesting mechanisms in semiconductor materials (e.g., functionalized TiO2) and biological molecules (e.g., rhodopsin). These studies aim to unravel the nature of molecular mechanisms responsible for the efficient detection and utilization of photon energy, advance our understanding of the primary photochemical event in the vertebrate vision process, and to examine the potential application of laser coherences to control photo-transduction dynamics. Other studies focus on the equilibrium and dynamical properties of weakly bound hydrated complexes responsible for changes in the global climate, including studies of the electronic structure and photo-reactivity of hydrated ozone complexes.
[edit]Current Group Members
Professor, PI, etc...
Post-Docs
Graduate Students
Undergraduate Students
[edit]Contact Information
Offices: Kline Chemistry Lab Basements, rooms 9,11, and 28
Phone: (203) 432-5911
[edit]Previous Group Members
Jose Gascon Current Position: Assistant Professor of Chemistry, Department of Chemistry, University of Connecticut, U.S.A.
Luis Rego Current Position: Associate Professor of Physics, Universidade Federal de Santa Catarina, Florianopolis, Brazil.
Xin Chen Current Position: Post-doctoral Research Associate: Department of Chemistry, MIT, U.S.A.
Yinghua Wu Current Position: Post-doctoral Research Associate: Department of Chemistry, Georgia Institute of Technology, U.S.A.
Professor Batista's upcoming presentations
- June 1-4, 2008: DOE Solar Photochemistry Program Meeting, Washington D.C.
- April 6-8, 2008: 235th ACS Meeting,
- March 7-8, 2008: Department of Chemistry, University of Toronto, Toronto, Canada.
- February 21-26, 2008: Optical Properties of Surfaces, Sanibel Symposium, University of Florida, FL.
- January 13-17, 2008: Eilat Proton Meeting, Israel.
- January 5-10, 2008: Winter Workshop on New Challenges for Theory in Chemical Dynamics, Telluride, CO.
- November 23-24, 2007: Department of Physics, University of Florianopolis, Florianopolis, Brazil.
- November 21, 2007: Department of Chemistry, University of Washington, Seattle, WA.
- November 9, 2007: Department of Chemistry, Colby College, ME.
- November 6, 2007: Department of Chemistry & Chemical Biology, Rensselaer Polytechnic Institute, NY.
- November 2, 2007: Department of Chemistry, University of Missouri, Columbia, MI.
- October 17-18, 2007: Department of Chemistry, Boston University, Boston, MA.
- October 5, 2007: Dept of Photochemistry & Molecular Science, Swedish Consortium for Artificial Photosynthesis, Uppsala, Uppsala, Sweden.
- October 2, 2007: 2nd PRC workshop on Energy Flow Dynamics in Biomaterial Systems, Paris, France.
- September 28, 2007: Barcelona Supercomputer Center, Barcelona, Spain.
- September 26-27, 2007: Dept of Mathematics and Computer Science, Free University Berlin, Berlin, Germany.
- September 23, 2007: International Retinal Symposium 2007, Bremen, Germany.
Past Presentations
- September 19-20, 2007: DOE Computational Research Needs in Alternative & Renewable Energy, Washington DC.
- August 19-23, 2007: 234th ACS Meeting, Boston, MA.
- August 7-10, 2007: CECAM workshop on quantum dynamics in condensed phase chemical systems, Dublin, Ireland.
- July 22-27, 2007: 14th International Photosynthesis Congress, Glasgow, UK.
- July 17-19, 2007: SEB PS2007 Satellite Meeting, London, UK.
- May 8, 2007: Boston College, Department of Chemistry, Newton, MA.
- April 30, 2007: ECCS NSF Workshop, University of Nevada, Reno.
- April 23, 2007: Royal Society Discussion meeting on Water Splitting by PSII, UK.
- April 5, 2007: Temple University, Department of Chemistry, Philadelphia, PA.
- March 25, 2007: 233rd ACS Meeting, Chicago, IL.
- March 19, 2007: Argonne National Lab, Chemistry Division, Argonne, IL.
- March 5, 2007: APS March Meeting, Denver, CO.
- March 2, 2007: Northwestern Universty, Department of Chemistry, Chicago, IL.
- February 6, 2007: Georgia Tech, Chemistry, Atlanta, GA.
- February 5, 2007: Emory University, Department of Chemistry, Atlanta, GA.
- January 6, 2007: 37th Winter Colloquium on the Physics of Quantum Electronics.
