Publications of the MPI für Kohlenforschung

Denton, E. H.; Lee, Y. H.; Roediger, S.; Boehm, P.; Fellert, M.; Morandi, B. Catalytic Carbochlorocarbonylation of Unsaturated Hydrocarbons Via C−COCl Bond Cleavage. Angewandte Chemie International Edition 2021, 60, 23435–23443.

Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit Solvation in Domain Based Pair Natural Orbital Coupled Cluster (DLPNO-CCSD) Theory. Journal of Computational Chemistry 2021, 42, 1959–1973.

Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the Complex Pattern of Intermolecular Interactions Responsible for the Stability of the DNA Duplex. Chemical Science 2021, 12, 12785–12793.

Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 2021, 17, 6366–6386.

Hillenbrand, J.; Korber, J. N.; Leutzsch, M.; Nöthling, N.; Fürstner, A. Canopy Catalysts for Alkyne Metathesis: Investigations into a Bimolecular Decomposition Pathway and the Stability of the Podand Cap. Chemistry – A European Journal 2021, 27, 14025–14033.

Fürstner, A. The Ascent of Alkyne Metathesis to Strategy-Level Status. Journal of the American Chemical Society 2021, 143, 15538–15555.

Guan, Y.; Zhang, W.; Wang, Q.; Weidenthaler, C.; Wu, A.; Gao, W.; Pei, Q.; Yan, H.; Cui, J.; Wu, H.; Feng, S.; Wang, R.; Cao, H.; Ju, X.; Lui, L.; He, T.; Guo, J.; Chen, P. Barium Chromium Nitride-Hydride for Ammonia Synthesis. Chem Catalysis 2021.

Sönmez, T.; Belthle, K. S.; Iemhoff, A.; Uecker, J.; Artz, J.; Bisswanger, T.; Stampfer, C.; Hamzah, H. H.; Nicolae, S. A.; Titirici, M.-M.; Palkovits, R. Metal Free-Covalent Triazine Frameworks as Oxygen Reduction Reaction Catalysts – Structure–Electrochemical Activity Relationship. Catalysis Science & Technology 2021, 11, 6191–6204.

Bhattacharyya, K. Can TDDFT Render the Electronic Excited States Ordering of Azine Derivative? A Closer Investigation with DLPNO-STEOM-CCSD. Chemical Physics Letters 2021, 779.

Koehler, T.; Strauss, I.; Mundstock, A.; Caro, J.; Marlow, F. Reversible Photoalignment of Azobenzene in the SURMOF HKUST-1. The Journal of Physical Chemistry Letters 2021, 12, 8903–8908.

Amatov, T.; Tsuji, N.; Maji, R.; Schreyer, L.; Zhou, H.; Leutzsch, M.; List, B. Confinement-Controlled, Either Syn- or Anti-Selective Catalytic Asymmetric Mukaiyama Aldolizations of Propionaldehyde Enolsilanes. Journal of the American Chemical Society 2021, 143, 14475–14481.

Luo, R.; Schrader, W. Getting a Better Overview of a Highly PAH Contaminated Soil: A non-Targeted Approach Assessing the Real Environmental Contamination. Journal of Hazardous Materials 2021, 418.

Schwengers, S. A.; De, C. K.; Grossmann, O.; Grimm, J. A. A.; Sadlowski, N. R.; Gerosa, G. G.; List, B. Unified Approach to Imidodiphosphate-Type Brønsted Acids with Tunable Confinement and Acidity. Journal of the American Chemical Society 2021, 143, 14835–14844.

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155.

Dopilka, A.; Childs, A.; Bobev, S.; Chan, C. K. Electrochemical Lithium Alloying Behavior of Guest-Free Type II Silicon Clathrates. The Journal of Physical Chemistry C 2021, 125, 19110–19118.

Meng, Z.; Spohr, S. M.; Tobegen, S.; Farès, C.; Fürstner, A. A Unified Approach to Polycyclic Alkaloids of the Ingenamine Estate: Total Syntheses of Keramaphidin B, Ingenamine, and Nominal Njaoamine I. Journal of the American Chemical Society 2021, 143, 14402–14414.

Bähr, A.; Petersen, H.; Tüysüz, H. Large-Scale Production of Carbon-Supported Cobalt-Based Functional Nanoparticles for Oxygen Evolution Reaction. ChemCatChem 2021, 13, 3824–3835.

Drosou, M.; Pantazis, D. A. Redox Isomerism in the S₃ State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory. Chemistry – A European Journal 2021, 27, 12815–12825.

Klemenz, S.; Stegmüller, A.; Yoon, S.; Felser, C.; Tüysüz, H.; Weidenkaff, A. Holistic View on Materials Development: Water Electrolysis as a Case Study. Angewandte Chemie International Edition 2021, 60, 20094–20100.

Reetz, M. T. Effective Mentoring and the Problem of Assessing Quality in Science. Helvetica Chimica Acta 2021.