Brett A Smith

Bio

Dr. Brett A. Smith received his PhD in Physical Chemistry in 2022 from the University of Tennessee - Knoxville under the guidance of Dr. Konstantinos Vogiatzis. His dissertation, titled, "Transition Metal Computational Catalysis: Mechanistic Approaches and Development of Novel Performance Metrics," which focuses on identifying and formulating structure-function relationships within transition metal catalysts. His works involve data-driven approaches to ligand field exploration of iron(IV)-oxo sites, elucidation of competitive catalytic aziridination pathways with iron tetra N-heterocyclic carbenes and σ-donation and π-backdonation effects in dative bonds of main-group elements. Dr. Smith wishes to continue work that combines theory and experiment into real world chemical applications. 

Education

• August 2018 - December 2022: Ph.D., Chemistry, Supervised by Dr. Konstantinos Vogiatzis; The University of Tennessee - Knoxville

• August 2014 - May 2018: Bachelor of Science, Chemistry Supervised by Dr. Gerard T. Rowe; The University of South Carolina - Aiken

Skills

• PROGRAMMING: Python • Unix/Linux (BASH) • Mathematica

• TECHNOLOGIES: Microsoft Office• Pandas •Jupyter Lab • NumPy • Scikit- Learn • Matplotlib • TURBOMOLE • Gaussian09/16 • ORCA • xTB • NBO 7.0

• MISCELLANEOUS: Scientific Computing • Technical Writing • Independent Research Design • Public Speaking • Scientific Writing • Cross- Disciplinary Collaboration • Spanish (Conversational)

Selected Presentations

• “High-throughput screening of metal tetracarbene complexes for enantioselective aziridination catalysis”, National ACS Meeting. March, 2022. Oral Presentation.

• “Highly Accurate Benchmarking and Characterization of Donor-Acceptor Interactions in Molecular Systems Containing Dative Bonds”, National ACS Meeting. April, 2021. Virtual Oral Presentation.

• “Computational Study of Multi-Nuclear Copper Pyridyl Amide Clusters”, 91st Annual South Carolina Academy of Science Meeting (SCAS). April, 2018. Oral Presentation.

• “Computational Study of Multi-Nuclear Mixed Valence Copper Pyridyl Amide Clusters”, Southeastern Regional American Chemical Society Meeting (SERMACS). October, 2017, Poster Presentation.

Manuscripts In Preparation

• Wilson, B.J.; Smith, B. A.; Vogiatzis, K. D.; Brantley, J. Selectivity and Tacticity of Asymmetrically Metal Carbonyl Functionalized Norbornene in Ring Opening Polymerization Metathesis Polymerization Manuscript in Preparation.

• Smith, B.A.; Jenkins, D.M., Vogiatzis, K.D. Computational Examination of Iron Tetra N-Heterocyclic Carbene Reactivity for Catalytic Aziridination. Manuscript In Preparation.

• Russell, J.J.; Smith, B.A.; Vogiatzis, K.D.; Jenkins, D.M. Reactivity and Mechanism of Imide Insertion in Chiral Iron Tetracarbene Fused Macrocycle. Manuscript in Preparation.

Other Publications

Schneider, J. D.; Smith, B. A.; Williams, G. A.; Powell, D. R.; Perez, F.; Rowe, G. T.; Yang, L. Synthesis and Characterization of Cu(II) and Mixed-Valence Cu(I)Cu(II) Clusters Supported by Pyridylamide Ligands Inorg. Chem., 2020, 59, 5433-5446.

Liu, S.; Smith, B. A.; Kirkland, J. K.; Vogiatzis, K. D.; Girolami, G. S. Nature of the Short Rh-Li Contact between Lithium and the Rhodium ω-Alkenyl Complex [Rh(CH2CMe2CH2CH═CH2)2]-. Inorg. Chem. 2021, 60 (12), 8790–8801.

Smith, B. A.; Vogiatzis, K. D. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. J. Phys. Chem. A 2021, 125 (36), 7956–7966.

Jones*, G. J.; Smith*, B. A.; Kirkland, J.K.; Townsend, J. A.; Vogiatzis, K.D. Data Driven Ligand Field Exploration of Fe(IV)-oxo Sites for C-H Activation. Inorg. Chem. Front., 2022, Advance Article.

Awards

2013 - 2014: 2 x South Carolina Highschool Soccer All State Team

2012 - 2014: 3 x South Carolina Highschool Soccer Region IV Team

2016 - 2018: USCA Men’s Soccer Team Leader

Spring 2018: First Place Outstanding Student Research at the South Carolina Academy of Science
Annual Meeting. “Computational Study of Multi-Nuclear Copper Pyridyl Amide Clusters”, 91st Annual South Carolina Academy of Science Meeting (SCAS). Oral Presentation.

2019 - 2021: NSF Chemical Catalysis Research Grant Award “In Silico Design of Molecular Catalysts for C-H Functionalization via Machine Learning Algorithms”

2020 - 2022: NIH R15 Research Grant Award “Catalytic Chiral Aziridination with Earth Abundant Metals”

2022 - Present:NSF Chemical Catalysis Research Grant Award “Chiral Epoxidation and Oxaziridination Catalysis with First-row Transition Metals”

Other Publications