| Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities KD Vogiatzis, MV Polynski, JK Kirkland, J Townsend, A Hashemi, C Liu, ... Chemical reviews 119 (4), 2453-2523, 2018 | 327 | 2018 |
| Ligand field effects on the ground and excited states of reactive FeO 2+ species JK Kirkland, SN Khan, B Casale, E Miliordos, KD Vogiatzis Physical Chemistry Chemical Physics 20 (45), 28786-28795, 2018 | 38 | 2018 |
| Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory J Townsend, JK Kirkland, KD Vogiatzis Mathematical Physics in Theoretical Chemistry, 63-117, 2019 | 37 | 2019 |
| Infrared nano-spectroscopy of ferroelastic domain walls in hybrid improper ferroelectric Ca3Ti2O7 KA Smith, EA Nowadnick, S Fan, O Khatib, SJ Lim, B Gao, NC Harms, ... Nature communications 10 (1), 5235, 2019 | 24 | 2019 |
| Gas-phase Ion Chemistry of Metalloporphyrin Anions with molecular oxygen: probing the influence of the oxidation and spin state of the central transition metal by experiment … T Archipov, JK Kirkland, KD Vogiatzis, A Steiner, G Niedner-Schatteburg, ... The Journal of Physical Chemistry A 122 (17), 4357-4365, 2018 | 14 | 2018 |
| Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes: Radical Carbenes versus Nucleophilic Carbenes ML Clapson, JK Kirkland, WE Piers, DH Ess, B Gelfand, JB Lin Organometallics 41 (3), 235-245, 2022 | 4 | 2022 |
| Data-driven ligand field exploration of Fe (iv)–oxo sites for C–H activation GM Jones, BA Smith, JK Kirkland, KD Vogiatzis Inorganic Chemistry Frontiers 10 (4), 1062-1075, 2023 | 3 | 2023 |
| Dinickel-catalyzed vinylidene–alkene cyclization reactions TJ Steiman, AE Kalb, JC Coombs, JK Kirkland, H Torres, DH Ess, ... ACS catalysis 11 (23), 14408-14416, 2021 | 3 | 2021 |
| Potent anti-inflammatory, arylpyrazole-based glucocorticoid receptor agonists that do not impair insulin secretion BJ Kennedy, AM Lato, AR Fisch, SJ Burke, JK Kirkland, CW Prevatte, ... ACS Medicinal Chemistry Letters 12 (10), 1568-1577, 2021 | 3 | 2021 |
| Redox states of dinitrogen coordinated to a molybdenum atom MV White, JK Kirkland, KD Vogiatzis The Journal of Chemical Physics 154 (22), 2021 | 3 | 2021 |
| Nature of the Short Rh–Li Contact between Lithium and the Rhodium ω-Alkenyl Complex [Rh(CH2CMe2CH2CH═CH2)2]− S Liu, BA Smith, JK Kirkland, KD Vogiatzis, GS Girolami Inorganic Chemistry 60 (12), 8790-8801, 2021 | 2 | 2021 |
| Mathematical Physics in Theoretical Chemistry J Townsend, JK Kirkland, KD Vogiatzis Elsevier, 2019 | 2 | 2019 |
| Dynamic-dependent selectivity in a bisphosphine iron spin crossover C–H insertion/π-coordination reaction MT Davenport, JK Kirkland, DH Ess Chemical Science 14 (35), 9400-9408, 2023 | 1 | 2023 |
| Experimental Demonstration and Density Functional Theory Mechanistic Analysis of Arene C–H Bond Oxidation and Product Protection by Osmium Tetroxide in a Strongly Basic … A Koppaka, JK Kirkland, RA Periana, DH Ess The Journal of Organic Chemistry 87 (21), 13573-13582, 2022 | 1 | 2022 |
| Intramolecular Heteroatom and Styryl Diels–Alder Reactions, Asymmetric Cycloadditions of Chiral 3-Phenylallyl Maleic Esters P Mpaata, CR Miller, DK Bonsrah, AB Camp, KM Ballard, L Angelie, ... The Journal of Organic Chemistry 89 (6), 3883-3893, 2024 | | 2024 |
| Machine Learning Models for Predicting Zirconocene Properties and Barriers JK Kirkland, J Kumawat, M Shaban Tameh, T Tolman, AC Lambert, ... Journal of Chemical Information and Modeling, 2024 | | 2024 |
| Tolman Electronic Parameter Predictions from a Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects HP Stevens, J Olsen, JK Kirkland, DH Ess Organometallics 43 (1), 40-47, 2023 | | 2023 |
| Rapid and Highly Diastereoselective Synthesis of α-Bromo N-Alkoxy β-Lactams from α, β-Unsaturated Silyl Imino Ethers AR Trevino, S Pandiri, P Loch-Temzelides, J Kirkland, M Davenport, ... | | 2023 |
| Tolman Electronic Parameter Predictions from a Fast, Accurate, and Robust Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects D Ess, J Kirkland, H Stevens, J Olsen | | 2023 |
| Rate-Limiting Spin Crossover and Cp Ligand Involvement During Ir (III) Retro-Hydroformylation Catalysis JK Kirkland, J Joy, BL Small, JA Leseberg, SM Bischof, ... ACS Catalysis 13 (16), 10895-10907, 2023 | | 2023 |
Konstantinos D. VogiatzisAssociate Professor, University of Tennessee, KnoxvilleVerified email at utk.edu
