Small, Yolanda

Assistant Professor

Phone: 718-262-2592
Office Location: AC-3F01J

Office Hours 
Spring 2016: Wednesdays 10:00am-12:00pm 
Or by appointment send email to 


PhD Penn State University Chemistry 2007 
BS University of Houston Applied Math & Chemistry 1998 
Dr. Small’s research is at the interface of biology, chemistry and condensed matter physics where she applies computational techniques to address questions ranging from reactions in enzymes, which impact the design of pharmaceuticals for a variety of diseases, to reactions at the aqueous/semiconductor interface, which are necessary for the design novel renewable energy materials. Her scientific expertise is in two main areas: (1) Quantum Mechanical/Molecular Mechanical (QM/MM) modeling and simulations and (2) electronic structure methods using Gaussian-based Density Functional Theory (DFT).

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.

" Water Splitting Chemistry using Photocatalytic Semiconductors and Molecular Co-Catalysts " 3/6/2014: Long Island Section of the American Chemical Society.

" Computational Materials Design - Semiconductors, Molecular Co-Catalysts and Tunable Fluorophores " 2/18/2015: Hofstra University.

" Water splitting chemistry using photocatalytic semiconductors and molecular co-catalysts " 2/25/2015: CUNY Lehman College.

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.

PSC-CUNY-45, Designing a new class of materials. 7/1/2014 - 12/30/2015: $3500.

DOE, CFN User Facility. 2/2/2014-1/2/2017: $8500.

PSC-CUNY-46, Tuning superbright fluorescent materials for biological probes. 7/1/2015 - 6/30/2016: $3500.

Offices Held In Professional Societies

Co-Chair Undergraduate Research Symposium (URS) New York Section of the American Chemical Society: Fall 2011 - Spr 2015.

Member Undergraduate Research Symposium Committee (URS) New York Section of the American Chemical Society: Fall 2015 - Spr 2016.

Session Chair - MARM 2016 - New York Section of the American Chemical Society: Fall 2015 - Summ 2016.

Other Professional Activities and Public Service

American Chemical Society - Member: 2002 - present.

Journal of Physical Chemistry B - Referee: 2007.

Session Chair - Mid-Atlantic Regional Meeting (MARM): 2016.

Small, Yolanda

Small, Yolanda
Assistant Professor