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.

Selected 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

  • Futera, Zdenek; Blumberger, Jochen: Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au–S Bonds. Journal of Chemical Theory and Computation 15 (1), 2018, 613-624 more… BibTeX Full text ( DOI )
  • Blumberger, Jochen: Electron transfer and transport through multi-heme proteins: recent progress and future directions. Current Opinion in Chemical Biology 47, 2018, 24-31 more… BibTeX Full text ( DOI )
  • Gittus, Oliver R.; von Rudorff, Guido Falk; Rosso, Kevin M.; Blumberger, Jochen: Acidity Constants of the Hematite–Liquid Water Interface from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 9 (18), 2018, 5574-5582 more… BibTeX Full text ( DOI )
  • Manna, Debashree; Blumberger, Jochen; Martin, Jan M. L.; Kronik, Leeor: Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals. Molecular Physics 116 (19-20), 2018, 2497-2505 more… BibTeX Full text ( DOI )
  • Giannini, Samuele; Carof, Antoine; Blumberger, Jochen: Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation. The Journal of Physical Chemistry Letters 9 (11), 2018, 3116-3123 more… BibTeX Full text ( DOI )
  • Bobeth, Christoph; Buras, Andrzej J.: Leptoquarks meet ε′/ε and rare Kaon processes. Journal of High Energy Physics 2018 (2), 2018 more… BibTeX Full text ( DOI )
  • Garg, Kavita; Ghosh, Mihir; Eliash, Tamar; van Wonderen, Jessica H.; Butt, Julea N.; Shi, Liang; Jiang, Xiuyun; Zdenek, Futera; Blumberger, Jochen; Pecht, Israel; Sheves, Mordechai; Cahen, David: Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes. Chemical Science 9 (37), 2018, 7304-7310 more… BibTeX Full text ( DOI )
  • Carof, Antoine; Giannini, Samuele; Blumberger, Jochen: Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping. The Journal of Chemical Physics 147 (21), 2017, 214113 more… BibTeX Full text ( DOI )
  • Jiang, Xiuyun; Futera, Zdenek; Ali, Md. Ehesan; Gajdos, Fruzsina; von Rudorff, Guido F.; Carof, Antoine; Breuer, Marian; Blumberger, Jochen: Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC. Journal of the American Chemical Society 139 (48), 2017, 17237-17240 more… BibTeX Full text ( DOI )
  • Futera, Zdenek; Blumberger, Jochen: Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach. The Journal of Physical Chemistry C 121 (36), 2017, 19677-19689 more… BibTeX Full text ( DOI )
  • Oberhofer, Harald; Reuter, Karsten; Blumberger, Jochen: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), 2017, 10319-10357 more… BibTeX Full text ( DOI )
  • Yang, Hui; Gajdos, Fruzsina; Blumberger, Jochen: Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60. The Journal of Physical Chemistry C 121 (14), 2017, 7689-7696 more… BibTeX Full text ( DOI )
  • 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 )