Pinski, P.; Neese, F.: Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2). The Journal of Chemical Physics 150 (16), 164102 (2019)

Morais, E. K. L.; Jiménez-Sánchez, S.; Hernando, H.; Ochoa-Hernández, C.; Pizarro, P.; Araujo, A. S.; Serrano, D. P.: Catalytic Copyrolysis of Lignocellulose and Polyethylene Blends over HBeta Zeolite. Industrial and Engineering Chemistry Research 58, pp. 6243 - 6254 (2019)

Pantazis, D. A.: The S₃ State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics 7 (4), 55 (2019)

Džambaski, Z.; Tzaras, D.-I.; Lee, S.; Kokotos, C. G.; Bondzic, B. P.: Enantioselective Organocatalytic Enamine C−H Oxidation/Diels‐ Alder Reaction. Advanced Synthesis & Catalysis 361 (8), pp. 1792 - 1797 (2019)

Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M.: Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 58 (8), pp. 5111 - 5125 (2019)

Chrysina, M.; De Mendonça Silva, J. C.; Zahariou, G.; Pantazis, D. A.; Ionnidis, N.: Proton Translocation via Tautomerization of Asn298 During the S₂–S₃ State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry B 123 (14), pp. 3068 - 3078 (2019)

Yu, D.; Wang, J.-b.; Reetz, M. T.: Exploiting Designed Oxidase–Peroxygenase Mutual Benefit System for Asymmetric Cascade Reactions. Journal of the American Chemical Society 141 (14), pp. 5655 - 5658 (2019)

Haldar, S.; Riplinger, C.; Demoulin, B. F. F.; Neese, F.; Izsak, R.; Dutta, A. K.: Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation 15 (4), pp. 2265 - 2277 (2019)

Ma, W.; Qiao, Y.; Theyssen, N.; Zhou, Q.; Li, D.; Ding, B.; Wang, D.; Hou, Z.: A mononuclear tantalum catalyst with a peroxocarbonate ligand for olefin epoxidation in compressed CO₂. Catalysis Science & Technology 9 (7), pp. 1621 - 1630 (2019)

Breidung, J.; Thiel, W.: Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 123 (13), pp. 7940 - 7951 (2019)

Oberem, E.; Roesel, A. F.; Rosas-Hernández, A.; Kull, T.; Fischer, S.; Spannenberg, A.; Junge, H.; Beller, M.; Ludwig, R.; Roemelt, M. et al.; Francke, R.: Mechanistic Insights into the Electrochemical Reduction of CO₂ Catalyzed by Iron Cyclopentadienone Complexes. Organometallics 38 (6), pp. 1236 - 1247 (2019)

Makepeace, J. W.; He, T.; Weidenthaler, C.; Jensen, T. R.; Chang, F.; Vegge, T.; Ngene, P.; Kojima, Y.; de Jongh, P. E.; Chen, P. et al.; David, W. I.F.: Reversible ammonia-based and liquid organic hydrogen carriers for high-density hydrogen storage: Recent progress. International Journal of Hydrogen Energy 44 (15), pp. 7746 - 7767 (2019)

Manickam, K.; Mistry, P.; Walker, G.; Grant, D.; Buckley, C. E.; Humphries, T. D.; Paskevicius, M.; Jensen, T.; Albert, R.; Peinecke, K. et al.; Felderhoff, M.: Future perspectives of thermal energy storage with metal hydrides. International Journal of Hydrogen Energy 44 (15), pp. 7738 - 7745 (2019)

Schüth, F.: Making more from methane. Science 363 (6433), pp. 1282 - 1283 (2019)

Yartys, V.A.; Lototskyy, M.V.; Akiba, E.; Albert, R.; Antonov, V.E.; Ares, J.R.; Baricco, M.; Bourgeois, N.; Buckley, C.E.; Belosta von Colbe, J.M. et al.; Crivello, J.-C.; Cuevas, F.; Denys, R.V.; Dornheim, M.; Felderhoff, M.; Grant, D.M.; Hauback, B.C.; Humphries, T.D.; Jacob, I.; Jensen, T.R.; de Jongh, P.E.; Joubert, J.-M.; Kuzovnikov, M.A.; Latroche, M.; Paskevicius, M.; Pasquini, L.; Popilevsky, L.; Skripnyuk, V.M.; Rabkin, E.; Sofianos, M.V.; Stuart, A.; Walker, G.; Wang, H.; Webb, C.J.; Zhu, M.: Magnesium based materials for hydrogen based energy storage: Past, present and future. International Journal of Hydrogen Energy 44 (15), pp. 7809 - 7859 (2019)

Berger, F.; Plutschack, M. B.; Riegger, J.; Yu, W.; Speicher, S.; Ho, M.; Frank, N.; Ritter, T.: Site-selective and versatile aromatic C−H functionalization by thianthrenation. Nature 567 (7747), pp. 223 - 228 (2019)

Lang, L.; Neese, F.: Spin-dependent properties in the framework of the dynamic correlation dressed complete active space method. The Journal of Chemical Physics 150 (10), 104104 (2019)

Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F.: Comparison of multireference ab initio wavefunction methodologies for X- ray absorption edges: A case study on [Fe(II/III)Cl₄]^2-/1- molecules. The Journal of Chemical Physics 150 (10), 104106 (2019)

Wang, F.; Planas, O.; Cornella, J.: Bi(I)-Catalyzed Transfer-Hydrogenation with Ammonia-Borane. Journal of the American Chemical Society 141 (10), pp. 4235 - 4240 (2019)

Altun, A.; Saitow, M.; Neese, F.; Bistoni, G.: Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 15 (3), pp. 1616 - 1632 (2019)