Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities by Vogiatzis, Konstantinos D, Polynski, Mikhail V, Kirkland, Justin K, Townsend, Jacob, Hashemi, Ali, Liu, Chong, Pidko, Evgeny A

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Ligand field effects on the ground and excited states of reactive FeO2+ species by Kirkland, Justin K, Khan, Shahriar N, Casale, Bryan, Miliordos, Evangelos, Vogiatzis, Konstantinos D

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Computational investigation of functionalized carbenes on dinitrogen activation by Kirkland, Justin K., Johnson, Sophia K., Vogiatzis, Konstantinos D.

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Experimental Demonstration and Density Functional Theory Mechanistic Analysis of Arene C–H Bond Oxidation and Product Protection by Osmium Tetroxide in a Strongly Basic/Nucleophili... by Koppaka, Anjaneyulu, Kirkland, Justin K., Periana, Roy A., Ess, Daniel H.

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Dynamic-dependent selectivity in a bisphosphine iron spin crossover C-H insertion/π-coordination reaction by Davenport, Michael T, Kirkland, Justin K, Ess, Daniel H

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Redox states of dinitrogen coordinated to a molybdenum atom by White, Maria V., Kirkland, Justin K., Vogiatzis, Konstantinos D.

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Ligand field effects on the ground and excited states of reactive FeO species by Kirkland, Justin K, Khan, Shahriar N, Casale, Bryan, Miliordos, Evangelos, Vogiatzis, Konstantinos D

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Machine Learning Models for Predicting Zirconocene Properties and Barriers by Kirkland, Justin K., Kumawat, Jugal, Shaban Tameh, Maliheh, Tolman, Tyson, Lambert, Allison C., Lief, Graham R., Yang, Qing, Ess, Daniel H.

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Nature of the Short Rh–Li Contact between Lithium and the Rhodium ω‑Alkenyl Complex [Rh(CH2CMe2CH2CHCH2)2] by Liu, Sumeng, Smith, Brett A, Kirkland, Justin K, Vogiatzis, Konstantinos D, Girolami, Gregory S

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Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes: Radical Carbenes versus Nucleophilic Carbenes by Clapson, Marissa L, Kirkland, Justin K, Piers, Warren E, Ess, Daniel H, Gelfand, Benjamin, Lin, Jian-Bin

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Forging structural complexity: diastereoselective synthesis of densely substituted β-lactams with dual functional handles for enhanced core modifications by Rodriguez Treviño, Agustin M, Loch-Temzelides, Pierre, Pandiri, Sanjay, Kirkland, Justin K, Davenport, Michael T, Aguinaga, Ulises, Yousufuddin, Muhammed, Ess, Daniel H, Kürti, László

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Dinickel-Catalyzed Vinylidene–Alkene Cyclization Reactions by Steiman, Talia J, Kalb, Annah E, Coombs, James C, Kirkland, Justin K, Torres, Hector, Ess, Daniel H, Uyeda, Christopher

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Data-driven ligand field exploration of Fe(iv)–oxo sites for C–H activation by Jones, Grier M, Smith, Brett A, Kirkland, Justin K, Vogiatzis, Konstantinos D

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Ligand field effects on the ground and excited states of reactive FeO 2+ species by Kirkland, Justin K, Khan, Shahriar N, Casale, Bryan, Miliordos, Evangelos, Vogiatzis, Konstantinos D

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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 and Th... by Archipov, Tatjana, Kirkland, Justin K, Vogiatzis, Konstantinos D, Steiner, Annika, Niedner-Schatteburg, Gereon, Weis, Patrick, Fink, Karin, Hampe, Oliver, Kappes, Manfred M

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Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion by Kennedy, Brandon J, Lato, Ashley M, Fisch, Alexander R, Burke, Susan J, Kirkland, Justin K, Prevatte, Carson W, Dunlap, Lee E, Smith, Russell T, Vogiatzis, Konstantinos D, Collier, J. Jason, Campagna, Shawn R

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Dynamic-dependent selectivity in a bisphosphine iron spin crossover CH insertion/-coordination reaction by Davenport, Michael T, Kirkland, Justin K, Ess, Daniel H

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Tolman Electronic Parameter Predictions from a Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects by Stevens, Harlan P., Olsen, Jeffrey, Kirkland, Justin K., Ess, Daniel H.

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Carbene Character in a Series of Neutral PC carbene P Cobalt(I) Complexes: Radical Carbenes versus Nucleophilic Carbenes by Clapson, Marissa L., Kirkland, Justin K., Piers, Warren E., Ess, Daniel H., Gelfand, Benjamin, Lin, Jian-Bin

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Rate-Limiting Spin Crossover and Cp Ligand Involvement During Ir(III) Retro-Hydroformylation Catalysis by Kirkland, Justin K., Joy, Jyothish, Small, Brooke L., Leseberg, Julie A., Bischof, Steven M., Webster-Gardiner, Michael S., Ess, Daniel H.

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