Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
Kubas, Adam, Hoffmann, Felix, Heck, Alexander, Oberhofer, Harald, Elstner, Marcus, Blumberger, Jochen
Published in The Journal of chemical physics (14.03.2014)
Published in The Journal of chemical physics (14.03.2014)
Get more information
Journal Article
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Kubas, Adam, Gajdos, Fruzsina, Heck, Alexander, Oberhofer, Harald, Elstner, Marcus, Blumberger, Jochen
Published in Physical chemistry chemical physics : PCCP (14.06.2015)
Published in Physical chemistry chemical physics : PCCP (14.06.2015)
Get full text
Journal Article
Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60
Yang, Hui, Gajdos, Fruzsina, Blumberger, Jochen
Published in Journal of physical chemistry. C (13.04.2017)
Published in Journal of physical chemistry. C (13.04.2017)
Get full text
Journal Article
Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF
Jiang, Xiuyun, Burger, Bastian, Gajdos, Fruzsina, Bortolotti, C., Futera, Zdenek, Breuer, Marian, Blumberger, Jochen
Published in Proceedings of the National Academy of Sciences - PNAS (26.02.2019)
Published in Proceedings of the National Academy of Sciences - PNAS (26.02.2019)
Get full text
Journal Article
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
Ziogos, Orestis George, Kubas, Adam, Futera, Zdenek, Xie, Weiwei, Elstner, Marcus, Blumberger, Jochen
Published in The Journal of chemical physics (21.12.2021)
Published in The Journal of chemical physics (21.12.2021)
Get full text
Journal Article
Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Giannini, Samuele, Peng, Wei-Tao, Cupellini, Lorenzo, Padula, Daniele, Carof, Antoine, Blumberger, Jochen
Published in Nature Communications (11.04.2024)
Published in Nature Communications (11.04.2024)
Get full text
Journal Article
Publication
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins
Futera, Zdenek, Ide, Ichiro, Kayser, Ben, Garg, Kavita, Jiang, Xiuyun, van Wonderen, Jessica H, Butt, Julea N, Ishii, Hisao, Pecht, Israel, Sheves, Mordechai, Cahen, David, Blumberger, Jochen
Published in The journal of physical chemistry letters (19.11.2020)
Published in The journal of physical chemistry letters (19.11.2020)
Get full text
Journal Article
Mechanism of O2 diffusion and reduction in FeFe hydrogenases
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
Published in Nature chemistry (2017)
Published in Nature chemistry (2017)
Get full text
Journal Article