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Density functional tight binding

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2014-03, Vol.372 (2011), p.20120483-20120483

2014

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Parametrization and Benchmark of DFTB3 for Organic Molecules

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.338-354

2013

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DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

Journal of chemical theory and computation, 2012-04, Vol.7 (4), p.931-948

2012

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Density functional tight binding: values of semi-empirical methods in an ab initio era

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14368-14377

2014

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Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1518-1537

2014

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Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Chemical reviews, 2016-05, Vol.116 (9), p.5301-5337

2016

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Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

The journal of physical chemistry. B, 2015-01, Vol.119 (3), p.1062-1082

2015

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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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Microbial and Animal Rhodopsins: Structures, Functions, and Molecular Mechanisms

Chemical reviews, 2014-01, Vol.114 (1), p.126-163

2014

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Density functional tight binding: application to organic and biological molecules

Wiley interdisciplinary reviews. Computational molecular science, 2014-01, Vol.4 (1), p.49-61

2014

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Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

The Journal of chemical physics, 2015-08, Vol.143 (8), p.084123-084123

2015

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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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Physikalische Chemie II: Quantenmechanik und Spektroskopie

Elstner, Marcus

1st Aufl 2021st edition, 2021

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Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2071-2084

2020

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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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Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer

The Journal of chemical physics, 2018-08, Vol.149 (7), p.072328-072328

2018

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O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism

Proceedings of the National Academy of Sciences - PNAS, 2021-09, Vol.118 (39), p.1-7

2021

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Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

The journal of physical chemistry. B, 2014-09, Vol.118 (38), p.11007-11027

2014

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Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.115-125

2018

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Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

The journal of physical chemistry. B, 2011-05, Vol.115 (20), p.6790-6805

2011

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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1737-1747

2017

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On the mechanism of spontaneous thiol-disulfide exchange in proteins

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (23), p.16222-16230

2018

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Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.15-1518

2020

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Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5068-5082

2015

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Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-10, Vol.111 (42), p.10861-10873

2007

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Density functional tight binding

Parametrization and Benchmark of DFTB3 for Organic Molecules

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

Density functional tight binding: values of semi-empirical methods in an ab initio era

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

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

Microbial and Animal Rhodopsins: Structures, Functions, and Molecular Mechanisms

Density functional tight binding: application to organic and biological molecules

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Physikalische Chemie II: Quantenmechanik und Spektroskopie

Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors

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

Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer

O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

On the mechanism of spontaneous thiol-disulfide exchange in proteins

Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

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