Manna, Debashree;Blumberger, Jochen;Martin, Jan M. L.;Kronik, LeeorPrediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionalsMolecular Physics201811619-202497-2505
Carof, Antoine;Giannini, Samuele;Blumberger, JochenDetailed balance, internal consistency, and energy conservation in fragment orbital-based surface hoppingThe Journal of Chemical Physics201714721214113
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, DavidDirect evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromesChemical Science20189377304-7310
Jiang, Xiuyun;Futera, Zdenek;Ali, Md. Ehesan;Gajdos, Fruzsina;von Rudorff, Guido F.;Carof, Antoine;Breuer, Marian;Blumberger, JochenCysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STCJournal of the American Chemical Society20171394817237-17240
Gittus, Oliver R.;von Rudorff, Guido Falk;Rosso, Kevin M.;Blumberger, JochenAcidity Constants of the Hematite - Liquid Water Interface from Ab Initio Molecular DynamicsThe Journal of Physical Chemistry Letters20189185574-5582
Giannini, Samuele;Carof, Antoine;Blumberger, JochenCrossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics SimulationThe Journal of Physical Chemistry Letters20189113116-3123
Futera, Zdenek;Blumberger, JochenElectronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization ApproachThe Journal of Physical Chemistry C20171213619677-19689
Yang, Hui;Gajdos, Fruzsina;Blumberger, JochenIntermolecular Charge Transfer Parameters, Electron-Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60The Journal of Physical Chemistry C2017121147689-7696
Futera, Zdenek;Blumberger, JochenAdsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S BondsJournal of Chemical Theory and Computation2018151613-624
Oberhofer, Harald;Reuter, Karsten;Blumberger, JochenCharge Transport in Molecular Materials: An Assessment of Computational MethodsChemical Reviews20171171510319-10357