Samuel J. Stoneburner, Ph.D.

Computational chemistry, quantum chemistry, physical chemistry, gas separations, transition metals, electronic structure theory

A.A.S., Chemical Technology, Kalamazoo Valley Community College
B.S., Chemistry and Mathematics, Hillsdale College
M.S., Chemistry, University of Minnesota – Twin Cities
Ph.D., Chemistry, University of Minnesota – Twin Cities

Dr. Samuel Stoneburner grew up in Kalamazoo, MI, where he attended community college while working at a local hardware store. He earned his bachelor’s degree at Hillsdale College in southeast Michigan where he studied chemistry, math, ancient Greek, and anything else he could force into his schedule. In graduate school at the University of Minnesota he used computational chemistry to study transition metal compounds for gas separations. He completed his Ph. D. in June of 2019 and moved with his wife and four children to Pennsylvania to start teaching at Messiah College.

Dr. Stoneburner’s research interests include applying theory to astrochemistry and to molecules containing transition metals.

Stoneburner, S. J.; Truhlar, D. G.; Gagliardi, L. Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange. J. Phys. Chem. A 2020, [Online early access]. DOI: 10.1021/acs.jpca.9b10772. Published Online: January 21,2020. https://pubs.acs.org (accessed Feb 2, 2020).

Gaggioli, C. A.; Stoneburner, S. J.; Cramer, C. J.; Gagliardi, L. Beyond Density Functional Theory: the Multiconfigurational Approach to Model Heterogeneous Catalysis. ACS Catal., 2019, 9, 8481–8502.

Presti, D.; Stoneburner, S. J.; Truhlar, D. G.; Gagliardi, L. Full Correlation in a Multiconfigurational Study of Bimetallic Clusters : Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems. J. Phys. Chem. C 2019, 123, 11899–11907.

Demir, H.; Stoneburner, S. J.; Jeong, W.; Ray, D.; Zhang, X.; Farha, O. K.; Cramer, C. J.; Siepmann, J. I.; Gagliardi, L. Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation. J. Phys. Chem. C 2019, 123, 12935-12946.

Stoneburner, S. J.; Gagliardi, L. Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening. J. Phys. Chem. C 2018, 122, 22345–22351.

Stoneburner, S. J.; Truhlar, D. G.; Gagliardi, L. MC-PDFT Can Calculate Singlet-Triplet Splittings of Organic Diradicals. J. Chem. Phys. 2018, 148, 064108.

Stoneburner, S. J.; Shen, J.; Ajala, A. O.; Piecuch, P.; Truhlar, D. G.; Gagliardi, L. Systematic Design of Active Spaces for Multi-Reference Calculations of Singlet–Triplet Gaps of Organic Diradicals, with Benchmarks Against Doubly Electron-Attached Coupled-Cluster Data. J. Chem. Phys. 2017, 147, 164120.

Ongari, D.; Tiana, D.; Stoneburner, S. J.; Gagliardi, L.; Smit, B. Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks. J. Phys. Chem. C 2017, 121, 15135–15144.

Stoneburner, S. J.; Livermore, V.; McGreal, M. E.; Yu, D.; Vogiatzis, K. D.; Snurr, R. Q.; Gagliardi, L. Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation. J. Phys. Chem. C 2017, 121, 10463–10469.