List of works - Jochen Blumberger

Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics

scientific article published on 12 September 2018

Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S Bonds

scientific article published on 26 December 2018

Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins

scientific article published on 03 November 2020

Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes

Direct evidence for heme-assisted solid-state electronic conduction in multi-heme -type cytochromes

scientific article published on 27 July 2018

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding

scientific article published on 9 September 2016

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.

scientific article published on June 2015

Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II

scientific article published on 30 March 2020

Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited

scientific article published on 26 August 2019

HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level <i>ab initio</i> calculations

scientific article published on 27 November 2021

How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm

scientific article published on 01 December 2019

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

scientific article published on 14 June 2022

Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF

scientific article published on 12 February 2019

Polaronic structure of excess electrons and holes for a series of bulk iron oxides

scientific article published on 24 February 2020

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

scientific article published on 16 March 2014

Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method

scientific article published on 05 July 2019

Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome

scientific article published on 10 September 2019

Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications

scientific article published on 01 July 2020

Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter

scientific article published on 26 October 2020

List of works by Jochen Blumberger