Office Location: AC-3F01J
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Degree Institution Field Dates PhD Penn State University Chemistry 2007 BS University of Houston Applied Math & Chemistry 1998
Areas of Expertise
- Theoretical and Computational Chemistry
Quantum Mechanical/Molecular Mechanical Methods
Classical and ab initio Molecular Dynamics
Articles in Field Of Expertise
Small, Y. A.; DuBois, D.L.; Fujita, E.; Muckerman, J.T.. "Proton Management as a Design Principle for Hydrogenase-inspired Catalysts." Energy and Environmental Science. 4 (2011): 3008-3020.
Shen, X.; Small, Y. A.; Wang, J.; Allen, P. B.; Fernandez-Serra, M. V.; Hybertsen, M. S.; Muckerman, J. T.. "Photocatalytic Water Oxidation Process at the GaN (10-10) – Water Interface." Journal of Physical Chemistry C. 114 (2010): 13695–13704.
Small, Y. A.; Guallar, V.; Soudackov, A. V.; Hammes-Schiffer, S.. "Hydrogen Bonding Pathways in Human Dihydroorotate Dehydrogenase." Journal of Physical Chemistry B. 110 (2006): 19704-19710.
Presented Papers, Lectures, and Exhibitions and Performances
" Photocatalytic Water Oxidation at the GaN 101bar0 Water Interface " 09/01/2010: Panel of DOE Reviewers and BNL's Center for Functional Nanomaterials staff and guest users.
" Theoretical Cluster Model to Characterize Water Oxidation at the Surface of GaN " 10/10/2010: SUNY Farmingdale State College - Nanotechnology Institute.
" Designing Fluorescent Silver Clusters using DNA as a Scaffold " 08/12/2011: Brookhaven National Laboratory.
" Theoretical Cluster Model to Characterize Water Oxidation at the Surface of GaN " 01/13/2012: CUNY Graduate Center.
" Theoretical Electrochemical Description of Water Splitting Catalysis using Nanoscale Semiconductor Materials and Molecular Co-catalysts " 03/05/2012: CUNY Queens College.
" A Chemist's Journey to Exploring Materials and Enzymes " 03/14/2012: CUNY Medgar Evers College.
" Computation and Synthesis of Silver Nanoclusters Using DNA as a Scaffold " 7/18/2012: Brookhaven National Laboratory.
Professional Honors, Prizes, Fellowships
Sloan Foundation Pre-doctoral Award: 2003-2006.
Bunton Waller Graduate Fellowship: 2001-2003.
DOE/NSF/LSAMP Collaborative, Faculty and Student Teams (FaST) Program at BNL. 6/6/2011 - 8/12/2011: $22000.
DOE, CFN User Facility. 1/2012 - 1/2014: $8500.
DOE, Visiting Faculty Program. 6/4/2012 - 8/10/2012: $12000.
Offices Held In Professional Societies
Co-Chair Undergraduate Research Symposium (URS) New York Section of the American Chemical Society: Fall 2011 - Spr 2014.
Other Professional Activities and Public Service
American Chemical Society - Member: 2002 - present.
Journal of Physical Chemistry B - Referee: 2007.