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.
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
Blumberger, Jochen: Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions. Chemical Reviews 115 (20), 2015, 11191-11238.
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.
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.
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.
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.
McKenna, Keith P.; Blumberger, Jochen: Crossover from incoherent to coherent electron tunneling between defects in MgO. Phys. Rev. B 86 (24), 2012.
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.
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
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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
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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
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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
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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
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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
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2017
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
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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
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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
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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
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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
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2016
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
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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
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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
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