Analysis of Functional Compounds

We have been involved in the development of tailored approaches for the study of various compounds. Recent projects in collaboration with other groups have, for example, concerned the investigation of electronic communication in dirhenium complexes, photoinduced proton-coupled electron transfer, and the development of refinement procedures for improved agreement of computational models and experimental data using e.g. X-ray absorption and Moessbauer spectroscopy. Other directions have concerned the calculation of properties using high-performance ab initio molecular dynamics, investigation of entire reaction pathways using complete active space calculations or machine learning.

Selected Publications

• Kishore, S.; Luber, S.; Zavolan, M. Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression Brief. Funct. Genomics 2010, 9, 391-404.
• Luber, S.; Rivalta, I.; Umena, Y.; Kawakami, K.; Shen, J.-R.; Kamiya, N.; Brudvig, G.W.; Batista, V. S. S₁-State Model of the O₂-Evolving Complex of Photosystem II Biochemistry 2011, 50, 6308-6311.
• Luber, S.; Adamczyk, K.; Nibbering, E. T. J.; Batista, V. S. Photoinduced Proton Coupled Electron Transfer in 2-(2’-Hydroxyphenyl)-Benzothiazole J. Phys. Chem. A 2013, 117, 5269-5279.
• Luber, S.; Leung, S.; Herrmann, C.; Han Du, W.; Noodleman, L.; Batista, V. S. EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)–Fe(III) center of class I RNR from Clamydia trachomatis Dalton Trans. 2014, 43, 576-583.
• Li, Y.; Blacque,O.; Fox, T.; Luber, S.; Politc,W.; Winter, R. F.; Venkatesan, K.; Berke, H. Electronic communication in phosphine substituted bridged dirhenium complexes — clarifying ambiguities raised by the redox non-innocence of the C₄H₂- and C₄-Bridges Dalton Trans. 2016, 45, 5783-5799.
• Schilling, M., Luber, S. Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts Inorganics, 2019, 7 (6), 73
• Han, R., Luber, S.  Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation J. Comput. Chem., 2020, 1-12
• Han, R., Luber, S. Trajectory-based machine learning method and its application to molecular dynamics Molecular Physics., 2020, 118:19-20