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

Chemical reviews, 2015-10, Vol.115 (20), p.11191-11238

Blumberger, Jochen

2015

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

Current opinion in chemical biology, 2018-12, Vol.47, p.24-31

Blumberger, Jochen

2018

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

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (37), p.5651-5667

BLUMBERGER, Jochen

2008

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Charge Transport in Molecular Materials: An Assessment of Computational Methods

Chemical reviews, 2017-08, Vol.117 (15), p.10319-10357

2017

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

The Journal of chemical physics, 2021-12, Vol.155 (24), p.244110-244110

2021

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Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044702-044702

2020

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

The Journal of chemical physics, 2014-03, Vol.140 (10), p.104105-104105

2014

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Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Nature communications, 2019-08, Vol.10 (1), p.3843-12, Article 3843

2019

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

Proceedings of the National Academy of Sciences - PNAS, 2014-01, Vol.111 (2), p.611-616

2014

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

The Journal of chemical physics, 2010-12, Vol.133 (24), p.244105-244105-10

2010

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

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14342-14354

2015

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Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Nature communications, 2022-05, Vol.13 (1), p.2755-2755, Article 2755

2022

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

The Journal of chemical physics, 2009-08, Vol.131 (6), p.064101-064101-11

2009

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

Journal of physical chemistry. C, 2017-04, Vol.121 (14), p.7689-7696

2017

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

Proceedings of the National Academy of Sciences - PNAS, 2019-02, Vol.116 (9), p.3425-3430

2019

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Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Nature communications, 2024-09, Vol.15 (1), p.8192-12, Article 8192

2024

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

The Journal of chemical physics, 2021-12, Vol.155 (23), p.234115-234115

2021

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Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Nature Communications, 2024-04, Vol.15 (1), p.3135-3135, Article 3135

2024

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

Accounts of chemical research, 2022-03, Vol.55 (6), p.819-830

2022

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

The journal of physical chemistry letters, 2020-11, Vol.11 (22), p.9766-9774

2020

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Mechanism of O2 diffusion and reduction in FeFe hydrogenases

Nature chemistry, 2017-01, Vol.9 (1), p.88-95

2017

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

The journal of physical chemistry letters, 2013-03, Vol.4 (6), p.1012-1017

2013

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Crossover from incoherent to coherent electron tunneling between defects in MgO

Physical review. B, Condensed matter and materials physics, 2012-12, Vol.86 (24), Article 245110

2012

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

Proceedings of the National Academy of Sciences - PNAS, 2012-04, Vol.109 (17), p.6399-6404

2012

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

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

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

Charge Transport in Molecular Materials: An Assessment of Computational Methods

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

Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI

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

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

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

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

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

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

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

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

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

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

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

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

Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

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

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

Mechanism of O2 diffusion and reduction in FeFe hydrogenases

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

Crossover from incoherent to coherent electron tunneling between defects in MgO

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

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