Publications 2019

Journal Article

  1. Dral, P. O.: MLatom: A program package for quantum chemical research assisted by machine learning. Journal of Computational Chemistry 40 (26), pp. 2339 - 2347 (2019)
  2. Krewald, V.; Neese, F.; Pantazis, D. A.: Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry 199 (10), p. 110797 (2019)
  3. Sharma, M. K.; Rottschäfer, D.; Blomeyer, S.; Neumann, B.; Stammler, H.-G.; van Gastel, M.; Hinz, A.; Ghadwal, R. S.: Diphosphene radical cations and dications with a π-conjugated C2P2C2-framework. Chemical Communications 55 (70), pp. 10408 - 10411 (2019)
  4. Wang, Q.-N.; Zhou, B.-C.; Weng, X.-F.; Lv, S.-P.; Schüth, F.; Lu, A.-H.: Hydroxyapatite nanowires rich in [Ca–O–P] sites for ethanol direct coupling showing high C6–12 alcohol yield. Chemical Communications 55 (70), pp. 10420 - 10423 (2019)
  5. Schreyer, L.; Properzi, R.; List, B.: IDPi Catalysis. Angewandte Chemie International Edition 58 (37), pp. 12761 - 12777 (2019)
  6. Engl, P. S.; Häring, A. P.; Berger, F.; Berger, G.; Pérez-Bitrián, A.; Ritter, T.: C–N Cross-Couplings for Site-Selective Late-Stage Diversification via Aryl Sulfonium Salts. Journal of the American Chemical Society 141 (34), pp. 13346 - 13351 (2019)
  7. Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W. et al.; Cox, N.: Five-coordinate MnIV intermediate in the activation of nature’s water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America 116 (34), pp. 16841 - 16846 (2019)
  8. Li, G.; Xu, Q.; Shi, W.; Fu, C.; Jiao, L.; Kamminga, M. E.; Yu, M.; Tüysüz, H.; Kumar, N.; Süß, V. et al.; Saha, R.; Srivastava, A. K.; Wirth, S.; Auffermann, G.; Gooth, J.; Parkin, S.; Sun, Y.; Liu, E.; Felser, C.: Surface states in bulk single crystal of topological semimetal Co3Sn2S2 toward water oxidation. Science Advances 5 (8) (2019)
  9. Dzialkowski, K.; Gehlhaar, A.; Wölper, C.; Auer, A. A.; Schulz, S.: Structure and Reactivity of 1,8-Bis(naphthalenediyl)dipnictanes. Organometallics 38 (15), pp. 2927 - 2942 (2019)
  10. Mandrelli, F.; Blond, A.; James, T.; Kim, H.; List, B.: Deracemizing α‐Branched Carboxylic Acids by Catalytic Asymmetric Protonation of bis‐Silyl Ketene Acetals with Water or Methanol. Angewandte Chemie International Edition 58 (33), pp. 11479 - 11482 (2019)
  11. Schreyer, H.; Eckert, R.; Immohr, S.; de Bellis, J.; Felderhoff, M.; Schüth, F.: Milling Down to Nanometers: A General Process for the Direct Dry Synthesis of Supported Metal Catalysts. Angewandte Chemie International Edition 58 (33), pp. 11262 - 11265 (2019)
  12. Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R.: Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters 10 (2019)
  13. Spanos, I.; Tesch, M. F.; Yu, M.; Tüysüz, H.; Zhang, J.; Feng, X.; Müllen, K.; Schlögl, R.; Mechler, A. K.: Facile Protocol for Alkaline Electrolyte Purification and Its Influence on a Ni–Co Oxide Catalyst for the Oxygen Evolution Reaction. ACS Catalysis 9 (2019)
  14. Lin, Y.-H.; Cramer, H. H.; van Gastel, M.; Tsai, Y.-H.; Chu, C.-Y.; Kuo, T.-S.; Lee, I.-R.; Ye, S.; Bill, E.; Lee, W.-Z.: Mononuclear Manganese(III) Superoxo Complexes: Synthesis, Characterization, and Reactivity. Inorganic Chemistry 58 (15), pp. 9756 - 9765 (2019)
  15. van Rijn, J.; Escorcia Cabrera, A. M.; Thiel, W.: QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry 40 (21), pp. 1902 - 1910 (2019)
  16. Wang, Q.-N.; Weng, X.-F.; Zhou, B.-C.; Lv, S.-P.; Miao, S.; Zhang, D.; Han, Y.; Scott, S. L.; Schüth, F.; Lu, A.-H.: Direct, Selective Production of Aromatic Alcohols from Ethanol Using a Tailored Bifunctional Cobalt–Hydroxyapatite Catalyst. ACS Catalysis 9 (8) (2019)
  17. Longobardi, L. E.; Fürstner, A.: trans‐Hydroboration of Propargyl Alcohol Derivatives and Related Substrates. Chemistry – A European Journal 25 (43) (2019)
  18. Garcia-Ratés, M.; Neese, F.: Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model. Journal of Computational Chemistry 40 (20), pp. 1816 - 1828 (2019)
  19. Li, A.; Qu, G.; Sun, Z.; Reetz, M. T.: Statistical Analysis of the Benefits of Focused Saturation Mutagenesis in Directed Evolution Based on Reduced Amino Acid Alphabets. ACS Catalysis 9 (7) (2019)
  20. Tredwell, M.: Expanding the 18F-Radiochemical Space: Synthesis and Applications of 1,1-18F-Difluorinated Alkenes. Synlett 30 (12), pp. 1371 - 1376 (2019)
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