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Journal of Chemical Theory and Computation|June 22, 2023
Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based ApproachesRoohollah Hafizi, Jan Elsner, Jochen BlumbergerThe Journal of Physical Chemistry Letters|June 17, 2021
Mechanoelectric Response of Single-Crystal Rubrene from Ab Initio Molecular DynamicsJan Elsner, Samuele Giannini, Jochen BlumbergerPhysical Review Letters|December 9, 2017
Band Structure and Contact Resistance of Carbon Nanotubes Deformed by a Metal ContactRoohollah Hafizi, Jerry Tersoff, Vasili PerebeinosScience Advances|October 23, 2024
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorderJan Elsner, Yucheng Xu, Elliot D Goldberg, et al.Physical Chemistry Chemical Physics : PCCP|October 29, 2008
Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessmentJochen BlumbergerCurrent Opinion in Chemical Biology|July 18, 2018
Electron transfer and transport through multi-heme proteins: recent progress and future directionsJochen BlumbergerJournal of the American Chemical Society|November 27, 2008
Cu(aq)+/Cu(aq)2+ redox reaction exhibits strong nonlinear solvent response due to change in coordination numberJochen BlumbergerNanomaterials (Basel, Switzerland)|June 10, 2023
Metal Contact Induced Unconventional Field Effect in Metallic Carbon NanotubesGeorgy Fedorov, Roohollah Hafizi, Vyacheslav Semenenko, et al.Nature Communications|August 15, 2025
Long spin lifetimes of charge carriers in rubrene crystals due to fast transient-localization motionRemington L Carey, Xinglong Ren, Ian E Jacobs, et al.Journal of Chemical Theory and Computation|December 13, 2018
Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S BondsZdenek Futera, Jochen BlumbergerPageof 12