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Brandon Bakr
Group Position: Graduate Student
Epic Systems
 
Educational Background
  • B.S. Chemistry, with Mathematics minor, Auburn University 2013
  • Ph.D. Chemistry, Georgia Tech, 2018
PhD. Thesis

     Symmetry-Adapted Perturbation Theory for Organocatalysis

Awards
  • Presidential Fellowship, Georgia Tech
  • GAANN Fellowship, Georgia Tech
Research Interests
  • Local correlation methods
  • Applications of Symmetry-Adapted Perturbation Theory
 
Representative Publications

``CrystaLattE: Automated Computation of Lattice Energies of Organic Crystals Exploiting the Many-Body Expansion to Achieve Dual-Level Parallelism,'' C. H. Borca, B. W. Bakr, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 151, 144103 (2019) (doi: 10.1063/1.5120520)

``Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF),'' X.-K. Chen, B. W. Bakr, M. Auffray, Y. Tsuchiya, C. D. Sherrill, C. Adachi, and J. L. Brédas, J. Phys. Chem. Lett. 10, 3260-3268 (2019) (doi: 10.1021/acs.jpclett.9b01220)

``Analysis of Transition State Stabilization by Non-Covalent Interactions in Organocatalysis: Application of Atomic and Functional-Group Partitioned Symmetry-Adapted Perturbation Theory to the Addition of Organoboron Reagents to Fluoroketones,'' B. W. Bakr and C. D. Sherrill, Phys. Chem. Chem. Phys. 20, 18241-18251 (2018) (doi: 10.1039/c8cp02029a)

``Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi,'' R. M. Richard, B. W. Bakr, and C. D. Sherrill, J. Chem. Theory Comput. 14, 2386-2400 (2018) (doi: 10.1021/acs.jctc.7b01232)

``Analysis of Transition State Stabilization by Non-Covalent Interactions in the Houk-List Model of Organocatalyzed Intermolecular Aldol Additions Using Functional-Group Symmetry-Adapted Perturbation Theory,'' B. W. Bakr and C. D. Sherrill, Phys. Chem. Chem. Phys. 18, 10297-10308 (2016) (doi: 10.1039/c5cp07281f)


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