| Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4 K Lee, WC Isley III, AL Dzubak, P Verma, SJ Stoneburner, LC Lin, ... Journal of the American Chemical Society 136 (2), 698-704, 2014 | 180 | 2014 |
| Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis CA Gaggioli, SJ Stoneburner, CJ Cramer, L Gagliardi ACS catalysis 9 (9), 8481-8502, 2019 | 94 | 2019 |
| Systematic expansion of active spaces beyond the CASSCF limit: A GASSCF/SplitGAS benchmark study KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi Journal of chemical theory and computation 11 (7), 3010-3021, 2015 | 55 | 2015 |
| Automation of active space selection for multireference methods via machine learning on chemical bond dissociation WS Jeong, SJ Stoneburner, D King, R Li, A Walker, R Lindh, L Gagliardi Journal of Chemical Theory and Computation 16 (4), 2389-2399, 2020 | 54 | 2020 |
| MC-PDFT can calculate singlet–triplet splittings of organic diradicals SJ Stoneburner, DG Truhlar, L Gagliardi The Journal of chemical physics 148 (6), 2018 | 43 | 2018 |
| Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation H Demir, SJ Stoneburner, WS Jeong, D Ray, X Zhang, OK Farha, ... The Journal of Physical Chemistry C 123 (20), 12935-12946, 2019 | 37 | 2019 |
| Origin of the strong interaction between polar molecules and copper (II) paddle-wheels in metal organic frameworks D Ongari, D Tiana, SJ Stoneburner, L Gagliardi, B Smit The Journal of Physical Chemistry C 121 (28), 15135-15144, 2017 | 33 | 2017 |
| Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled … SJ Stoneburner, J Shen, AO Ajala, P Piecuch, DG Truhlar, L Gagliardi The Journal of chemical physics 147 (16), 2017 | 27 | 2017 |
| Catechol-ligated transition metals: a quantum chemical study on a promising system for gas separation SJ Stoneburner, V Livermore, ME McGreal, D Yu, KD Vogiatzis, RQ Snurr, ... The Journal of Physical Chemistry C 121 (19), 10463-10469, 2017 | 23 | 2017 |
| Full correlation in a multiconfigurational study of bimetallic clusters: Restricted active space pair-density functional theory study of [2Fe–2S] systems D Presti, SJ Stoneburner, DG Truhlar, L Gagliardi The Journal of Physical Chemistry C 123 (18), 11899-11907, 2019 | 21 | 2019 |
| Air separation by catechol-ligated transition metals: A quantum chemical screening SJ Stoneburner, L Gagliardi The Journal of Physical Chemistry C 122 (39), 22345-22351, 2018 | 20 | 2018 |
| Transition metal spin-state energetics by MC-PDFT with high local exchange SJ Stoneburner, DG Truhlar, L Gagliardi The Journal of Physical Chemistry A 124 (6), 1187-1195, 2020 | 19 | 2020 |
| Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” SJ Stoneburner, V Livermore, ME McGreal, D Yu, KD Vogiatzis, RQ Snurr, ... The Journal of Physical Chemistry C 121 (37), 20553-20553, 2017 | 2 | 2017 |
| Metal-Catecholate Incorporated UiO Type MOFs for Natural Gas Upgrading and Toxic Gas Capture H Demir, SJ Stoneburner, C Cramer, J Siepmann, L Gagliardi 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Automatic active space selection in multiconfigurational self consistent field methods with multi-step machine learning for calculating bond dissociation energies WS Jeong, S Stoneburner, L Gagliardi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Modeling catalytic reactions with multireference electronic structure theories S Stoneburner, C Gaggioli, L Gagliardi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Active Space Methods in Electronic Structure Theory and Applications to Gas Separations in Metal-Organic Frameworks SJ Stoneburner University of Minnesota, 2019 | | 2019 |
| Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems SJ Stoneburner, D Presti, DG Truhlar, L Gagliardi | | 2019 |
| Beyond Density Functional Theory: the Multiconfigurational Approach to Model Heterogeneous Catalysis SJ Stoneburner, CA Gaggioli, CJ Cramer, L Gagliardi | | 2019 |
| Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation SJ Stoneburner, H Demir, WS Jeong, D Ray, X Zhang, OK Farha, ... | | 2019 |
Christopher J. CramerUL Research InstitutesVerified email at ul.org
