J. Blumberger

发表

Multiscale simulation reveals multiple pathways for H2 and O2 transport in a [NiFe]-hydrogenase.

Robert B Best, Jochen Blumberger, R. Best, 2011, Journal of the American Chemical Society.

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment.

Jochen Blumberger, J. Blumberger, 2008, Physical chemistry chemical physics : PCCP.

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions.

J. Blumberger, 2015, Chemical reviews.

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.

H. Oberhofer, J. Blumberger, 2010, The Journal of chemical physics.

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures.

H. Oberhofer, J. Blumberger, 2012, Physical chemistry chemical physics : PCCP.

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM).

H. Oberhofer, M. Dupuis, J. Blumberger, 2013, The journal of physical chemistry letters.

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules.

M. Dupuis, J. Blumberger, F. Gajdos, 2014, Journal of chemical theory and computation.

Emerging opportunities and future directions: general discussion.

Maximilian A C Saller, A. Datta, G. Worth, 2019, Faraday discussions.

Crossover from incoherent to coherent electron tunneling between defects in MgO

K. McKenna, J. Blumberger, 2012 .

Constrained density functional theory applied to electron tunnelling between defects in MgO.

K. McKenna, J. Blumberger, 2013, Physical chemistry chemical physics : PCCP.

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

H. Oberhofer, M. Elstner, J. Blumberger, 2014, The Journal of chemical physics.

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation.

J. Blumberger, M. Sulpizi, F. Costanzo, 2011, Journal of chemical theory and computation.

Dynamic Stabilization of Metal Oxide-Water Interfaces.

K. Rosso, P. Eng, J. Stubbs, 2017, Journal of the American Chemical Society.

Computation of Rate Constants for Diffusion of Small Ligands to and from Buried Protein Active Sites.

R. Best, J. Blumberger, D. de Sancho, 2016, Methods in enzymology.

A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase.

R. Best, Po-hung Wang, J. Blumberger, 2011, Physical chemistry chemical physics : PCCP.

Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60

J. Blumberger, Hui Yang, F. Gajdos, 2017 .

Valence photoemission spectra of aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and their interpretation by DFT calculations.

P. Geerlings, Stephan Thürmer, B. Winter, 2011, The journal of physical chemistry. B.

Free Energy of Oxidation of Metal Aqua Ions by an Enforced Change of Coordination

J. Blumberger, M. Sprik, 2004 .

Frontiers in molecular simulation of solvated ions, molecules and interfaces.

J. Blumberger, M. Sulpizi, M. Gaigeot, 2020, Physical chemistry chemical physics : PCCP.

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

J. Blumberger, J. Butt, Xiuyun Jiang, 2020, The journal of physical chemistry letters.

Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF.

K. Rosso, J. Blumberger, M. Breuer, 2012, Journal of the American Chemical Society.

Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein.

M. Klein, J. Blumberger, 2006, Journal of the American Chemical Society.

Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics

J. Blumberger, Samuele Giannini, 2022, Accounts of chemical research.

Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.

Z. Futera, J. Blumberger, F. Gajdos, 2017, Journal of the American Chemical Society.

Fast Interconversion of Hydrogen Bonding at the Hematite (001)-Liquid Water Interface.

K. Rosso, J. Blumberger, R. Jakobsen, 2016, The journal of physical chemistry letters.

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

J. Blumberger, Hui Yang, Soumya K. Ghosh, 2019, Nature Communications.

Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping.

J. Blumberger, Soumya K. Ghosh, Samuele Giannini, 2019, Faraday discussions.

Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation

J. Blumberger, Samuele Giannini, Antoine Carof, 2018, The journal of physical chemistry letters.

Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor

J. Blumberger, Hui Yang, Samuele Giannini, 2021, Advanced materials.

Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach

J. Blumberger, Samuele Giannini, O. G. Ziogos, 2020 .

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

K. Rosso, J. Blumberger, R. Jakobsen, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory

K. Rosso, J. Blumberger, C. Ahart, 2022, Journal of the American Chemical Society.

Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree

J. Blumberger, I. Burghardt, Samuele Giannini, 2022, The journal of physical chemistry letters.

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

J. Blumberger, Samuele Giannini, Daniele Padula, 2022, Nature Communications.

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

K. Rosso, J. Blumberger, C. Ahart, 2022, Journal of chemical theory and computation.

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.

J. Blumberger, R. Vuilleumier, M. Sprik, 2004, The Journal of chemical physics.

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

I. Tavernelli, Y. Tateyama, J. Blumberger, 2005, The Journal of chemical physics.

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

I. Tavernelli, J. Blumberger, R. Vuilleumier, 2004, Journal of the American Chemical Society.

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

J. Blumberger, O. G. Ziogos, Itsaso Blanco, 2020, The Journal of chemical physics.

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

L. De Gioia, M. Bruschi, C. Léger, 2014, Nature chemistry.

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

K. Reuter, H. Oberhofer, J. Blumberger, 2017, Chemical reviews.

Free energy calculation of water addition coupled to reduction of aqueous RuO4-.

T. Ohno, Y. Tateyama, J. Blumberger, 2007, The Journal of chemical physics.

Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities

Jochen Blumberger, Marian Breuer, Kevin M Rosso, 2015, Journal of The Royal Society Interface.

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

K. Rosso, J. Blumberger, G. F. von Rudorff, 2018, The journal of physical chemistry letters.

Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme

I. Sazanovich, M. Towrie, S. Meech, 2021, Proceedings of the National Academy of Sciences.

Electron transfer parameters for Methemoglobin formation in mutant Hemoglobin α-chains

Vaibhav A. Dixit, J. Blumberger, S. K. Vyas, 2021, bioRxiv.

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

John B. O. Mitchell, Pedro J. Ballester, Jochen Blumberger, 2012, Journal of The Royal Society Interface.

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

H. Oberhofer, M. Elstner, J. Blumberger, 2015, Physical chemistry chemical physics : PCCP.

Mechanism of O2 diffusion and reduction in FeFe hydrogenases.

R. Best, C. Léger, J. Blumberger, 2017, Nature chemistry.

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

M. Bruschi, C. Léger, P. Bertrand, 2014 .

Photoemission spectra and density functional theory calculations of 3d transition metal-aqua complexes (Ti-Cu) in aqueous solution.

B. Winter, R. Seidel, J. Blumberger, 2014, The journal of physical chemistry. B.

Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach

Z. Futera, J. Blumberger, 2017 .

Non-adiabatic reactions: general discussion.

T. F. Miller, Timothy J. H. Hele, R. Astumian, 2016, Faraday discussions.

Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthase.

L. De Gioia, M. Bruschi, Po-hung Wang, 2013, Journal of the American Chemical Society.

Transiently delocalized states enhance hole mobility in organic molecular semiconductors

M. Bonn, D. Beljonne, G. Schweicher, 2023, Nature Materials.

Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals

L. Kronik, J. Blumberger, Jan M. L. Martin, 2018, Molecular Physics.

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 (FODFTB) Level.

Jochen Blumberger, Marcus Elstner, Natacha Gillet, 2016, Journal of chemical theory and computation.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level

J. Blumberger, Laura Berstis, F. Gajdos, 2016 .

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

Z. Futera, J. Blumberger, Xiuyun Jiang, 2019, The journal of physical chemistry. B.

Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials

Jochen Blumberger, Marian Breuer, Kevin M Rosso, 2014, Proceedings of the National Academy of Sciences.

Kinetics of the terminal electron transfer step in cytochrome c oxidase.

Jochen Blumberger, J. Blumberger, Varomyalin Tipmanee, 2012, The journal of physical chemistry. B.

Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein.

Kwang Soo Kim, H. Oberhofer, Mina Park, 2010, Journal of the American Chemical Society.

Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction

Michiel Sprik, Jochen Blumberger, J. Blumberger, 2006 .

The AZO chromophor(X)

J. Blumberger, 2010 .

Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution

M. Klein, J. Blumberger, 2006 .

Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations.

Bernd Ensing, Jochen Blumberger, Michael L Klein, 2006, Angewandte Chemie.

Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation

K. Rosso, J. Blumberger, M. Breuer, 2015, Biophysical journal.

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

K. Rosso, J. Blumberger, C. Ahart, 2020, Physical chemistry chemical physics : PCCP.

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

K. Reuter, H. Oberhofer, J. Blumberger, 2019, Journal of chemical theory and computation.

FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

J. Blumberger, F. Gajdos, Jacob N. Spencer, 2016 .

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

Z. Futera, C. Bortolotti, J. Blumberger, 2019, Proceedings of the National Academy of Sciences.

Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulation.

P. Geerlings, M. Faubel, B. Winter, 2010, The journal of physical chemistry. B.

Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials.

J. Blumberger, Philipp Schienbein, 2022, Physical chemistry chemical physics : PCCP.

Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase.

M. Klein, H. Oberhofer, M. Alfonso-Prieto, 2011, Journal of the American Chemical Society.

Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism.

Guillaume Lamoureux, Jochen Blumberger, Michael L Klein, 2007, Journal of chemical theory and computation.

Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation

Po-hung Wang, J. Blumberger, 2012, Proceedings of the National Academy of Sciences.

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

M. Sheves, D. Cahen, Z. Futera, 2020, The journal of physical chemistry letters.

Off-resonant coherent electron transport over three nanometers in multi-heme protein bioelectronic junctions

M. Sheves, D. Cahen, Z. Futera, 2020, 2007.10384.

Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions.

Z. Futera, J. Blumberger, Xiaojing Wu, 2023, The journal of physical chemistry letters.

Electron transfer and transport through multi-heme proteins: recent progress and future directions.

J. Blumberger, 2018, Current opinion in chemical biology.

Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc01716f

M. Sheves, D. Cahen, J. Blumberger, 2018, Chemical science.

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

Z. Futera, J. Blumberger, Xiuyun Jiang, 2020, The journal of physical chemistry. B.

Ultra-Fast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labelled Multiheme Cytochrome.

I. Sazanovich, M. Towrie, S. Meech, 2019, Journal of the American Chemical Society.

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

I. Sazanovich, M. Towrie, S. Meech, 2019 .

Redox free energies from vertical energy gaps : Ab initio molecular dynamics implementation

J. Blumberger, M. Sprik, 2006 .

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions.

Jochen Blumberger, Harald Oberhofer, H. Oberhofer, 2009, The Journal of chemical physics.

Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF.

Piotr Zarzycki, Liang Shi, Jochen Blumberger, 2012, Biochemical Society transactions.

Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin.

R. Best, Po-hung Wang, J. Blumberger, 2015, Journal of chemical theory and computation.

Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals

J. Blumberger, Samuele Giannini, Antoine Carof, 2020, Advanced Theory and Simulations.

Cu(aq)+/Cu(aq)2+ redox reaction exhibits strong nonlinear solvent response due to change in coordination number.

J. Blumberger, 2008, Journal of the American Chemical Society.

Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.

Michiel Sprik, Jochen Blumberger, J. Blumberger, 2005, The journal of physical chemistry. B.

Mechanoelectric Response of Single-Crystal Rubrene from Ab Initio Molecular Dynamics

J. Blumberger, J. Elsner, Samuele Giannini, 2021, The journal of physical chemistry letters.

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

Michiel Sprik, Ivano Tavernelli, Jochen Blumberger, 2006, The Journal of chemical physics.

Single-ion reorganization free energy of aqueous Ru(bpy)32+/3+ and Ru(H2O)62+/3+ from photoemission spectroscopy and density functional molecular dynamics simulation.

M. Faubel, B. Winter, R. Seidel, 2009, Journal of the American Chemical Society.

Ab initio molecular dynamics simulation of redox reactions in solution

Michiel Sprik, Yoshitaka Tateyama, Jochen Blumberger, 2005, Comput. Phys. Commun..

Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system.

J. Blumberger, Jacob N. Spencer, Antoine Carof, 2016, Faraday discussions.

Towards first-principles-level polarization energies in force fields. A Gaussian basis for the atom-condensed Kohn-Sham method (ACKS2)

K. Reuter, H. Oberhofer, J. Blumberger, 2019 .

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

Z. Futera, J. Blumberger, 2018, Journal of Chemical Theory and Computation.

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

J. Blumberger, Samuele Giannini, Antoine Carof, 2019, Physical chemistry chemical physics : PCCP.

Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models

J. Blumberger, G. Lamoureux, 2008 .

Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches.

R. Hafizi, J. Blumberger, Jan Elsner, 2023, Journal of chemical theory and computation.

Insight into the mechanism of the Ru2+-Ru3+ electron self-exchange reaction from quantitative rate calculations.

H. Oberhofer, J. Blumberger, 2010, Angewandte Chemie.

Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II.

J. Blumberger, O. G. Ziogos, 2021, The Journal of chemical physics.

Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities

F. Cacialli, G. Evans, J. Blumberger, 2013 .

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

M. Elstner, Z. Futera, J. Blumberger, 2021, The Journal of chemical physics.

Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.

J. Blumberger, Samuele Giannini, Antoine Carof, 2017, The Journal of chemical physics.

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase.

John B. O. Mitchell, Jochen Blumberger, John B O Mitchell, 2009, Journal of chemical theory and computation.

Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree-Fock Exchange Forces.

Jochen Blumberger, Guido Falk von Rudorff, Rasmus Jakobsen, 2017, Journal of chemical theory and computation.

Correction to “Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach”

Z. Futera, J. Blumberger, 2022, Journal of Physical Chemistry C.

First principles modeling of electron tunneling between defects in m-HfO2

K. McKenna, J. Blumberger, 2015 .

Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)].

H. Oberhofer, M. Elstner, J. Blumberger, 2015, The Journal of chemical physics.

Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2

R. Best, J. Blumberger, A. Kubas, 2014, Angewandte Chemie.

An iterative fragment-scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains.

H. Oberhofer, J. Blumberger, Patrick Gütlein, 2020, Journal of chemical theory and computation.

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

M. Bruschi, C. Léger, P. Bertrand, 2014 .

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment.

J. Blumberger, 2008, Physical chemistry chemical physics : PCCP.

Electron transfer and transport through multi-heme proteins: recent progress and future directions.

J. Blumberger, 2018, Current opinion in chemical biology.

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

K. Reuter, H. Oberhofer, J. Blumberger, 2017, Chemical reviews.

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

K. Rosso, J. Blumberger, R. Jakobsen, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3.

Vaibhav A. Dixit, S. D. de Visser, J. Blumberger, 2022, The journal of physical chemistry. B.

Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction

I. Tavernelli, J. Blumberger, R. Vuilleumier, 2004 .