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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
2018
116
19-20
2497-2505
Carof, Antoine;Giannini, Samuele;Blumberger, Jochen
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
The Journal of Chemical Physics
2017
147
21
214113
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
2018
9
37
7304-7310
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
2017
139
48
17237-17240
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
2018
9
18
5574-5582
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
2018
9
11
3116-3123
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
2017
121
36
19677-19689
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
2017
121
14
7689-7696
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
2018
15
1
613-624
Oberhofer, Harald;Reuter, Karsten;Blumberger, Jochen
Charge Transport in Molecular Materials: An Assessment of Computational Methods
Chemical Reviews
2017
117
15
10319-10357
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