James Shee
Email: js4564-at-columbia-dot-eduResearch Interests
Electronic structure theories for strongly correlated molecular systems. Recent focus on the development and application of auxiliary-field quantum Monte Carlo to transition metal systems and (potentially biradicaloid) organic molecules relevant to photocatalysis.
Education
- Ph.D. Candidate, Chemical Physics, Columbia University (jointly advised by Prof.s Richard Friesner and David Reichman)
- B.A. Chemistry, Princeton University (2014)
Honors
- Louis Hammett Award for Excellence in Graduate Research
- DOE Leadership Computing INCITE award
- Blanche R. and David Kasindorf Fellowship in Physical Chemistry
- NSF GRFP Honorable Mention
- Inducted into Sigma Xi research society
Publications
- , Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo. J. Chem. Theory Comput. 13(6), 2667–2680 (2017).
- , Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units. J. Chem. Theory Comput. 14(8), 4109–4121 (2018).
- , Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods. J. Phys. Chem. Lett. 9(21), 6185–6190 (2018).
- , On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules. J. Chem. Theory Comput. 15(4), 2346-2358 (2019).
- , Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition. J. Chem. Theory Comput. 15(6), 3510-3521 (2019).
- , Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication. Angew. Chem. Int. Ed. , (2019).