Jochen Blumberger

Short CV

Jochen Blumberger has been a Royal Society University Research Fellow at the University of Cambridge (2006-2009) and at University College London (2009-2014) where he was appointed Lecturer (2009), Reader (2013) and Professor of Chemical Physics (2015). JB’s work is focused on the development and application of molecular simulation methods including density functional theory (DFT) based-, classical- and quantum mechanics-molecular mechanics (QM/MM) simulation. He has made major contributions to the development of novel density functional theory based molecular dynamics methods for computer simulation of redox and electron transfer (ET) reactions. These works have opened up a new molecular-scale understanding of ET in solutions, redox proteins, organic materials and simple transition metal oxides. He currently serves as an Editorial Board Member for J. R. Soc. INTERFACE and is a Scientific Advisory Board Member for the Italian Institute of Technology.

His TUM Co-Host is Prof. Peter Mueller-Buschbaum.

Awards

2016-2021: ERC Consolidator Grant

2006-2014: Royal Society University Research Fellowship

2001-2004: PhD Scholarship, Austrian Academy of Sciences

Research Interests

Molecular simulation, density functional theory, electron transfer, redox reactions, organic semiconductors, electrochemistry, oxide materials.

Selected Publications

  • Kubas, Adam; Orain, Christophe; De Sancho, David; Saujet, Laure; Sensi, Matteo; Gauquelin, Charles; Meynial-Salles, Isabelle; Soucaille, Philippe; Bottin, Hervé; Baffert, Carole; Fourmond, Vincent; Best, Robert B.; Blumberger, Jochen; Léger, Christophe: Mechanism of O2 diffusion and reduction in FeFe hydrogenases. Nature Chemistry, 2016 more… BibTeX Full text ( DOI )
  • Spencer, J.; Gajdos, F.; Blumberger, J.: FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials. The Journal of Chemical Physics 145 (6), 2016, 064102 more… BibTeX Full text ( DOI )
  • von Rudorff, Guido Falk; Jakobsen, Rasmus; Rosso, Kevin M.; Blumberger, Jochen: Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface. J. Phys. Chem. Lett. 7 (7), 2016, 1155-1160 more… BibTeX Full text ( DOI )
  • Blumberger, Jochen: Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions. Chemical Reviews 115 (20), 2015, 11191-11238 more… BibTeX Full text ( DOI )
  • Fourmond, Vincent; Greco, Claudio; Sybirna, Kateryna; Baffert, Carole; Wang, Po-Hung; Ezanno, Pierre; Montefiori, Marco; Bruschi, Maurizio; Meynial-Salles, Isabelle; Soucaille, Philippe; Blumberger, Jochen; Bottin, Hervé; De Gioia, Luca; Léger, Christophe: The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster. Nature Chemistry 6 (4), 2014, 336-342 more… BibTeX Full text ( DOI )
  • Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen: Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations. The Journal of Chemical Physics 140 (10), 2014, 104105 more… BibTeX Full text ( DOI )
  • Breuer, M.; Rosso, K. M.; Blumberger, J.: Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials. Proceedings of the National Academy of Sciences 111 (2), 2014, 611-616 more… BibTeX Full text ( DOI )
  • Gajdos, Fruzsina; Oberhofer, Harald; Dupuis, Michel; Blumberger, Jochen: On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM). J. Phys. Chem. Lett. 4 (6), 2013, 1012-1017 more… BibTeX Full text ( DOI )
  • McKenna, Keith P.; Blumberger, Jochen: Crossover from incoherent to coherent electron tunneling between defects in MgO. Phys. Rev. B 86 (24), 2012 more… BibTeX Full text ( DOI )
  • Breuer, Marian; Zarzycki, Piotr; Blumberger, Jochen; Rosso, Kevin M.: Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF. J. Am. Chem. Soc. 134 (24), 2012, 9868-9871 more… BibTeX Full text ( DOI )