Batista Group Homepage v2
From WikidChem
Contents |
Welcome to the Batista Group Homepage
Theoretical Chemistry Group at Yale
[edit]Group Meeting Calendar
[edit]Publications
[edit]Current Group Members
Professor, PI, etc...
Undergraduate Students
Post-Docs
Graduate 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.
[edit]Links
Yale Graduate Program in Biophysics
Yale Scientific article about research in the Batista Group
Undergraduate Brochure in preparation (.doc)
[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]Professor Batista's upcoming presentations
- Sept. 18-22, 2009: 35 QUITEL Conference, San Andres, Colombia.
- July 25-30, 2009: 14th International Conference on Biological Inorganic Chemistry (ICBIC14), Nogoya, Japan.
- June 22-27, 2009: 13th International Congress of Quantum Chemistry, Helsinki, Findland.
- June 7-10, 2009: DOE 2009 Solar Photochemistry Program Meeting, Westin Annapolis, Annapolis, MD.
- February 12, 2009: Department of Chemistry, University of Pennsylvania, PA.
- February 4, 2009: Department of Chemistry, Mount Holyoke College, South Hadley, MA.
- December 10, 2009: Department of Chemistry, Clark University, Worcester, MA.
Past Presentations
- November 21, 2008: YINQE seminar, Yale University.
- November 19, 2008: Quantum Theory Project (QTP) seminar, University of Florida, Gainesville. FL.
- November 17-19, 2008: ASU Workshop on Renewable Energy. pictures
- October 15, 2008: Department of Chemistry, University of Washington, Seattle, WA.
- October 11, 2008: UCONN NESS08, University of Connecticut, Storrs, CT.
- Sept. 28-Oct. 2, 2008: NSF CIAM Workshop, Guaruja, Brazil.
- August 17-21, 2008: 236th ACS National Meeting & Exposition, Philadelphia, Pennsylvania, USA.
- August 10-14, 2008: SPIE Optics and Photonics, San Diego, CA
- July 19-24, 2008: Talk (.ppt)American Conference on Theoretical Chemistry (ACTC) , Evanston, IL.
- July 7-11, 2008: Telluride Workshop on Condensed Phase Dynamics, Telluride, CO.
- July 3-4, 2008: Physical Chemistry Mini-Symposium, Boston Universtity, Boston, MA.
- June 17, 2008: NSF - BIRD Foundation, The National Academy of Sciences Building, Washington, D.C.
- June 1-4, 2008: DOE Solar Photochemistry Program Meeting, Washington D.C.
- April 30, 2008: Department of Chemistry and Biochemistry, University of Maryland, College Park,MD.
- April 18-20, 2008: 25th Eastern Regional Photosynthesis Conference, Woods Hole, MA.
- April 6-8, 2008: 235th ACS Meeting, New Orleans, LA.
- March 11, 2008: APS Meeting, New Orleans, LA.
- March 7, 2008: Department of Chemistry, University of Toronto, Toronto, ON, Canada.
- February 21-26, 2008: Optical Properties of Surfaces, Sanibel Symposium, University of Florida, FL.
- February 15, 2008: Department of Chemistry, University of Missouri, Columbia, MI.
- February 1, 2008: Department of Chemistry, University of Colorado, Boulder, CO.
- January 14, 2008: Eilat Proton Meeting, Israel (ppt).
- January 7, 2008: Winter Workshop on New Challenges for Theory in Chemical Dynamics, Telluride, CO.
- November 23, 2007: Department of Physics, University of Florianopolis, Florianopolis, Brazil.
- November 9, 2007: Department of Chemistry, Colby College, ME.
- November 6, 2007: Department of Chemistry & Chemical Biology, Rensselaer Polytechnic Institute, NY.
- 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.
- 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.
- November 29, 2006: The City University of New York (CUNY), New York.
- October 10, 2006: UC Davis, Department of Chemistry, Davis, CA.
- September 10, 2006: 232nd ACS Meeting, San Francisco, CA.
- August 18, 2006. The Scripps Research Institute, La Jolla, CA.
- August 13, 2006: Physical Chemistry of Interfaces and Nanomaterials V, San Diego, CA
- August 7, 2006: 2006 Summer School on Computational Materials Science (MCC-UIUC),Lecture Notes, Solutions to Problems
- July 2, 2006: GRC on Photosynthesis, Bryant University, RI
- April 21, 2006: 23rd Eastern Regional Photosynthesis Conference, Woods Hole, MA
- March 26, 2006: 231st ACS Meeting, Atlanta, GA
- January 18, 2006: University of Montreal, Department of Chemistry, Canada.
- January 2, 2006: 36th Winter Colloquium on the Physics of Quantum Electronics, Snowbird, Utah.
- December 15, 2005: Pacifichem 2005, Honolulu, Hawaii.
- September 1, 2005: 230th ACS Meeting, Washington D.C.
- April 1, 2005: Trinity College, Department of Chemistry, Hartford.
- June 25, 2005: Quantum Chemistry Applied from H3 to Biocatalysis, Stockholm, Sweden.
- June 17, 2005: MMQ 2005 National Meeting, Barcelona, Spain.
- March 21, 2005: APS March Meeting 2005, Los Angeles, CA.
- March 16, 2005: 229th ACS Meeting, San Diego, California.
- 35th Winter Colloquium Physics of Quantum Electronics, Snowbird, Utah Jan 2-6, 2005
- University of Wisconsin-Madison, Sept. 27, 2004
- CECAM Workshop on Semiclassical Methods for the Condensed Phase, Lyon, France, Sept. 16-18, 2004
- 228th ACS Meeting, Philadelphia, PA, Aug. 22-27, 2004
- Quantum Information and Coherent Control Conference, Toronto, July 19-23, 2004
- CNLS Workshop Quantum and Semiclassical Molecular Dynamics of Nanostructures, Los Alamos, NM, July 13-17, 2004
- 227th ACS Meeting, Anaheim, CA, March 28-April 1, 2004 pic0, pic1, pic2
- BU, Coherent-Control and QM/MM Study of the Primary Photochemical Event in Vision
- MIT, Multidimensional Quantum Dynamics: Methods and Applications
