CV

Here is a 1 page overview: Benjamin J. Shields CV PDF

Education

• B.A. in Applied Mathematics, with highest honors, University of North Carolina Asheville, 2014
• B.S. in Chemistry, with highest honors, University of North Carolina Asheville, 2014
• M.A. in Chemistry, with distinction, Princeton University, 2016
• Ph.D. in Chemistry, Princeton University, 2019

Publications

Direct C(sp³)–H Cross Coupling Enabled by Catalytic Generation of Chlorine Radicals

Shields, Benjamin J.; Doyle, Abigail G. “Direct C(sp3)–H Cross Coupling Enabled by Catalytic Generation of Chlorine Radicals” J. Am. Chem. Soc., 2016, 138, 12719–12722.

Mild Redox-Neutral Formylation of Aryl Chlorides through the Photocatalytic Generation of Chlorine Radicals

Nielsen, Matthew K.^; Shields, Benjamin J.^; Liu, Junyi; Williams, M. J.; Zacuto, M. J.; Doyle, Abigail G. “Mild Redox-Neutral Formylation of Aryl Chlorides through the Photocatalytic Generation of Chlorine Radicals” Angew. Chem. Int. Ed. 2017, 56 7191–7194. ^Equal contributions.

Long-Lived Charge Transfer States of Nickel(II) Aryl Halide Complexes Facilitate Bimolecular Photoinduced Electron Transfer

Shields, Benjamin J.; Kudisch, Bryan; Scholes, Gregory, D.; Doyle, Abigail G. “Long-Lived Charge Transfer States of Nickel(II) Aryl Halide Complexes Facilitate Bimolecular Photoinduced Electron Transfer” J. Am. Chem. Soc., 2018, 140, 3035–3039.

³d-d Excited States of Ni(II) Complexes Relevant to Photoredox Catalysis, Spectroscopic Identification and Mechanistic Implications

Ting, Stephen I.; Garakyaraghi, Sofia; Taliaferro, Chelsea M.; Shields, Benjamin J.; Scholes, Gregory D.; Castellano, Felix N.; and Doyle, Abigail G. “3d-d Excited States of Ni(II) Complexes Relevant to Photoredox Catalysis, Spectroscopic Identification and Mechanistic Implications” J. Am. Chem. Soc., 2020, xxx, xxx–xxx.

Nickel/Photoredox-Catalyzed Methylation of (Hetero)aryl Chlorides Using Trimethyl Orthoformate as a Methyl Radical Source

Kariofillis, Stavros K.; Shields, Benjamin J.; Tekle-Smith, Makeda; Zacuto, Michael. J.; Doyle, Abigail G. “Nickel/Photoredox-Catalyzed Methylation of (Hetero)aryl Chlorides Using Trimethyl Orthoformate as a Methyl Radical Source” J. Am. Chem. Soc., 2020, 142, 7683–7689.

Regioselective Cross-Electrophile Coupling of Epoxides and (Hetero)aryl Iodides via Ni/Ti/Photoredox Catalysis

Parasram, Marvin; Shields, Benjamin J.; Ahmad, Omar; Knauber, Thomas; Doyle, Abigail G. “Regioselective Cross-Electrophile Coupling of Epoxides and (Hetero)aryl Iodides via Ni/Ti/Photoredox Catalysis” ACS Catalysis, 2020, 10, 5821–5827.

Bayesian reaction optimization as a tool for chemical synthesis

Shields, Benjamin J.; Stevens, Jason; Li, Jun; Parasram, Marvin; Damani, Farhan; Martinez Alvarado, Jesus; Janey, Jacob; Adams, Ryan; Doyle, Abigail G. "Bayesian Reaction Optimization as A Tool for Chemical Synthesis", Nature, 2021, 590, 89–96.

Predicting Reaction Yields via Supervised Learning

Zuranski, Andrzej M.; Martinez Alvarado, Jesus; Shields, Benjamin J.; Doyle, Abigail G. "Predicting Reaction Yields via Supervised Learning", Acc. Chem. Res., 2021, 54, 1856–1865.

Auto-QChem an automated workflow for the generation and storage of DFT calculations for organic molecules

Zuranski, Andrzej M.; Wang, J. Y.; Shields, Benjamin J.; Doyle, Abigail G. "Auto-QChem an automated workflow for the generation and storage of DFT calculations for organic molecules", React. Chem. Eng., 2022, 7, 1276.

Reinforcement learning prioritizes general applicability in reaction optimization

Wang, Jason Y.; Stevens, Jason M.; Kariofillis, Stavros K.; Tom Mai-Jan; Li, Jun; Tabora, Jose E.; Parasram, Marvin; Shields, Benjamin J.; Primer, David; Hao, Bo; Valle, David D.; DiSomma, Stacey; Furman, Ariel; Zipp, Greg G.; Melnikov, Sergey; Paulson, James; Doyle, Abigail G. "Reinforcement learning prioritizes general applicability in reaction optimization", ChemRxiv, 2023.

Scoring Methods in Lead Optimization of Molecular Glues

Jia, Lei; Weiss, Dahlia; Shields, Benjamin J.; Claus, Brian; Shanmugasundaram, Veerabahu; Johnson, Stephen; Riggs, Jennifer; Zapf, Christoph "Scoring Methods in Lead Optimization of Molecular Glues", ChemRxiv, 2023.

MDFit, Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

Bruechner, Alexander; Shields, Benjamin J.; Kirubakaran, Palani; Suponya, Alexander; Panda, Manoranjan; Posy, Shana; Johnson, Stephen; Lakkaraju, Sirish K. "MDFit, Automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics", ChemRxiv, 2024.

Select Talks

Machine learning in methods development: From reaction outcome prediction to mechanistic understanding

May 01, 2019

Talk at Green Chemistry & Engineering, Invited Speaker, Reston, Virginia

Bayesian optimization as an approach to drug development

July 06, 2021

Talk at Machine Learning and AI in Bio(Chemical) Engineering Conference, Invited Speaker, Cambridge, UK

Teaching

Princeton University

• Chemistry 304: Organic Chemistry (2016)
• Chemistry 201: General Chemistry (2015)

University of North Carolina Asheville

• Chemistry department tutor: general, organic, inorganic, physical (2012-2014)
• Chemistry 222: Organic Chemistry Laboratory TA (2012-2013)
• Chemistry 111: General Chemistry Laboratory TA (2012)