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 2019, 123, 5081–5090.

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 2019, 21, 11569–11577.

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 2019, 15, 3522–3536.

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 2019, 150, 214102.

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 2019, 9, 4742–4753.

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 2019, 9, 4892–4901.

Seidel, R. W.; Goddard, R.; Nöthling, N.; Lehmann, C. W. In situ cryocrystallization and solid-state structures of furfural and some derivatives. CrystEngComm 2019, 21, 3295–3303.

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 2019, 6, 1796–1800.

Li, G.; Dong, Y.; Reetz, M. T. Can Machine Learning Revolutionize Directed Evolution of Selective Enzymes? Advanced Synthesis & Catalysis 2019, 361, 2377–2386.

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 2019, 58, 7634–7644.

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 2019, 40, 1463–1470.

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 2019, 21, 3496–3505.

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 2019, 123, 4201–4211.

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 2019, 20, 1360–1368.

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 2019, 1184, 59–71.

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 2019, 141, 7731–7735.

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 2019, 141, 7934–7945.

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, 2019, 2247–2257.

Helmich-Paris, B. CASSCF linear response calculations for large open-shell molecules. The Journal of Chemical Physics 2019, 150, 174121.

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 2019, 7, 10723–10728.