Publications 2019

Journal Article

  1. Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G.: Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 123 (24), pp. 5081 - 5090 (2019)
  2. Lu, Q.; Neese, F.; Bistoni, G.: London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study. Physical Chemistry Chemical Physics 21 (22), pp. 11569 - 11577 (2019)
  3. Khedkar, A.; Roemelt, M.: Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. Journal of Chemical Theory and Computation 15 (6), pp. 3522 - 3536 (2019)
  4. de Souza, B.; Farias, G.; Neese, F.; Izsák, R.: Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics 150 (21), 214102 (2019)
  5. Losch, P.; Huang, W.; Vozniuk, O.; Goodman, E. D.; Schmidt, W.; Cargnello, M.: Modular Pd/Zeolite Composites Demonstrating the Key Role of Support Hydrophobic/Hydrophilic Character in Methane Catalytic Combustion. ACS Catalysis 9 (6) (2019)
  6. Lu, Q.; Song, J.; Wu, P.; Li, C.; Thiel, W.: Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1. ACS Catalysis 9 (6), pp. 4892 - 4901 (2019)
  7. Seidel, R. W.; Goddard, R.; Nöthling, N.; Lehmann, C. W.: In situ cryocrystallization and solid-state structures of furfural and some derivatives. CrystEngComm 21 (21) (2019)
  8. Shao, W.; Lux, M.; Breugst, M.; Klußmann, M.: Radical addition of ketones and cyanide to olefins via acid catalyzed formation of intermediate alkenyl peroxides. Organic Chemistry Frontiers 6 (11), pp. 1796 - 1800 (2019)
  9. Li, G.; Dong, Y.; Reetz, M. T.: Can Machine Learning Revolutionize Directed Evolution of Selective Enzymes? Advanced Synthesis & Catalysis 361 (11), pp. 2377 - 2386 (2019)
  10. Cheng, J.; Liu, J.; Leng, X.; Lohmiller, T.; Schnegg, A.; Bill, E.; Ye, S.; Deng, L.: A Two-Coordinate Iron(II) Imido Complex with NHC Ligation: Synthesis, Characterization, and Its Diversified Reactivity of Nitrene Transfer and C–H Bond Activation. Inorganic Chemistry 58 (11), pp. 7634 - 7644 (2019)
  11. Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F.: A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry 40 (14), pp. 1463 - 1470 (2019)
  12. Owens, A.; Yachmenev, A.; Küpper, J.; Yurchenko, S. N.; Thiel, W.: The rotation–vibration spectrum of methyl fluoride from first principles. Physical Chemistry Chemical Physics 21 (7), pp. 3496 - 3505 (2019)
  13. Jerabek, P.; Smits, O. R.; Mewes, J.-M.; Peterson, K. A.; Schwerdtfeger, P.: Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. The Journal of Physical Chemistry A 123 (19), pp. 4201 - 4211 (2019)
  14. Ortmeyer, J.; Bodach, A.; Sandig-Predzymirska, L.; Zibrowius, B.; Mertens, F.; Felderhoff, M.: Direct Hydrogenation of Aluminum via Stabilization with Triethylenediamine: A Mechanochemical Approach to Synthesize the Triethylenediamine ⋅ AlH3 Adduct. ChemPhysChem 20 (10), pp. 1360 - 1368 (2019)
  15. Cuenú, F.; Restrepo-Acevedo, A.; Isabel-Murillo, M.; Torres, J. E.; Moreno-Fuquen, R.; Abonia, R.; Kennedy, A. R.; Tenorio, J. C.; Lehmann, C. W.: Synthesis, structural characterization, and theoretical studies of new pyrazole (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol. Journal of Molecular Structure 1184 (5), pp. 59 - 71 (2019)
  16. Wang, D.; Leng, X.; Ye, S.; Deng, L.: Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C–N Bond Cleavage on Low-Coordinate Cobalt(0) Species. Journal of the American Chemical Society 141 (19), pp. 7731 - 7735 (2019)
  17. Xu, J.; Cen, Y.; Singh, W.; Fan, J.; Wu, L.; Lin, X.; Zhou, J.; Huang, M.; Reetz, M. T.; Wu, Q.: Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters. Journal of the American Chemical Society 141 (19), pp. 7934 - 7945 (2019)
  18. Salla, C. A. M.; Teixeira dos Santos, J.; Farias, G.; Bortoluzi, A. J.; Curcio, S. F.; Cazati, T.; Izsák, R.; Neese, F.; de Souza, B.; Bechthold, I. H.: New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry 2019 (17), pp. 2247 - 2257 (2019)
  19. Helmich-Paris, B.: CASSCF linear response calculations for large open-shell molecules. The Journal of Chemical Physics 150 (17), 174121 (2019)
  20. Zhong, H.; Ouyang, L.; Zeng, M.; Liu, J.; Wang, H.; Shao, H.; Felderhoff, M.; Zhu, M.: Realizing facile regeneration of spent NaBH4 with Mg–Al alloy. Journal of Materials Chemistry A 7 (17), pp. 10723 - 10728 (2019)
Go to Editor View