Journal Article (183)
2019
Journal Article
Lee, Y. H.; Morandi, B. Palladium‐Catalyzed Intermolecular Aryliodination of Internal Alkynes. Angewandte Chemie International Edition 2019, 58, 6444–6448.
Journal Article
Tarrago, M. F. X.; ; ; Bill, E.; ; ; Ye, S.; ; Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes. Inorganic Chemistry 2019, 58, 6199–6214.
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Jin, H.; Fürstner, A. Regioselective Trans-Carboboration of Propargyl Alcohols. Organic Letters 2019, 21, 3446–3450.
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Fang, X.; Yu, P.; Willems, S.; Morandi, B. Nickel‐Catalyzed Cascade Annulation for the Rapid Synthesis of Carbocyclic Nitriles. Helvetica Chimica Acta 2019, 102, e1900059.
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Lee, Y. H.; Morandi, B. Transition Metal-Mediated Metathesis between P–C and M–C Bonds: Beyond a Side Reaction. Coordination Chemistry Reviews 2019, 386, 96–118.
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Dral, P. O. What is Semiempirical Molecular Orbital Theory Approximating? Journal of Molecular Modeling 2019, 25, 119.
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Pantazis, D. A. Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics 2019, 7, 57.
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Roemelt, M.; Pantazis, D. A. Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations 2019, 2, 1800201.
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Demoulin, B. F. F.; Neese, F.; Izsák, R. A Domain-Based Local Pair Natural Orbital Implementation of the Equation of Motion Coupled Cluster Method for Electron Attached States. The Journal of Chemical Physics 2019, 150, 164123.
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Pinski, P.; Neese, F. Analytical Gradient for the Domain-Based Local Pair Natural Orbital Second Order Møller-Plesset Perturbation Theory Method (DLPNO-MP2). The Journal of Chemical Physics 2019, 150, 164102.
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Ochoa-Hernández, C.; ; ; Catalytic Copyrolysis of Lignocellulose and Polyethylene Blends over HBeta Zeolite. Industrial and Engineering Chemistry Research 2019, 58, 6243–6254.
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Pantazis, D. A. The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics 2019, 7, 55.
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Lee, S.; ; Enantioselective Organocatalytic Enamine C−H Oxidation/Diels‐ Alder Reaction. Advanced Synthesis & Catalysis 2019, 361, 1792–1797.
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Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-Dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 2019, 58, 5111–5125.
Journal Article
Chrysina, M.; De Mendonça Silva, J. C.; ; Pantazis, D. A.; Proton Translocation Via Tautomerization of Asn298 During the S2–S3 State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry B 2019, 123, 3068–3078.
Journal Article
Reetz, M. T. Exploiting Designed Oxidase–Peroxygenase Mutual Benefit System for Asymmetric Cascade Reactions. Journal of the American Chemical Society 2019, 141, 5655–5658.
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Demoulin, B. F. F.; Neese, F.; Izsak, R.; Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation 2019, 15, 2265–2277.
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Qiao, Y.; Theyssen, N.; ; ; ; ; A Mononuclear Tantalum Catalyst with a Peroxocarbonate Ligand for Olefin Epoxidation in Compressed CO2. Catalysis Science & Technology 2019, 9, 1621–1630.
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Journal Article
Breidung, J.; Thiel, W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2019, 123, 7940–7951.
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Kull, T.; ; ; ; ; ; Roemelt, M.; Mechanistic Insights into the Electrochemical Reduction of CO2 Catalyzed by Iron Cyclopentadienone Complexes. Organometallics 2019, 38, 1236–1247.
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