Zeitschriftenartikel (194)
2021
Zeitschriftenartikel
Sirohiwal, A.; Neese, F.; Pantazis, D. A. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 2021, 17, 1858–1873.
Zeitschriftenartikel
Ouyang, J.; ; ; Dao, Q. M.; ; Dehn, S.; Lingnau, J. B.; De, C. K.; ; List, B. The Smelling Principle of Vetiver Oil, Unveiled by Chemical Synthesis. Angewandte Chemie International Edition 2021, 60, 5666–5672.
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Yu, M.; Li, G.; Fu, C.; Liu, E.; Manna, K.; Budiyanto, E.; Yang, Q.; ; Tüysüz, H. Tunable eg Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction. Angewandte Chemie International Edition 2021, 60, 5800–5805.
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Bhattacharyya, K.; Poidevin, C.; Auer, A. A. Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study. The Journal of Physical Chemistry C 2021, 125, 4379–4390.
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Woeste, A.-L.; Balcerzak, M.; Urbanczyk, R.; Felderhoff, M. Mg‐Based System for H2 Sorption from CH4/H2 Gas Mixture. Energy Technology 2021, 9, 2001079.
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Reetz, M. T. Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation. Chembiochem 2021, 22, 904–914.
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Löffler, L. E.; Wirtz, C.; Fürstner, A. Collective Total Synthesis of Casbane Diterpenes: One Strategy, Multiple Targets. Angewandte Chemie International Edition 2021, 60, 5316–5322.
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Berraud-Pache, R.; ; de Souza, B.; Bistoni, G.; Neese, F.; ; Izsák, R. Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science 2021, 12, 2916–2924.
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Ye, S.; A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity. Nature Communications 2021, 12, 1319.
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Peinecke, K.; Urbanczyk, R.; Felderhoff, M. Influence of Synthesis Gas Components on Hydrogen Storage Properties of Sodium Aluminum Hexahydride. Hydrogen 2021, 2, 147–159.
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Felderhoff, M. Ammonia Synthesis and Mechanochemistry. Joule 2021, 5, 297–299.
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Hess, S. N.; Mo, X.; Wirtz, C.; Fürstner, A. Total Synthesis of Limaol. Journal of the American Chemical Society 2021, 143, 2464–2469.
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Fürstner, A. Lessons from Natural Product Total Synthesis: Macrocyclization and Postcyclization Strategies. Accounts of Chemical Research 2021, 54, 861–874.
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Neese, F.; Bistoni, G. Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. Journal of Computational Chemistry 2021, 42, 293–302.
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Neese, F.; ; Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 2021, 17, 756–766.
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Pantazis, D. A. Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 2021, 60, 3156–3162.
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Altun, A.; Izsák, R.; Bistoni, G. Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 2021, 121, e26339.
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Helmich-Paris, B. Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods. International Journal of Quantum Chemistry 2021, 121, e26559.
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Izsák, R. A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 2021, 121, e26327.
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Lee, J.; ; ; ; ; ; ; ; Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells. Advanced Energy Materials 2021, 11, 2003002.
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