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Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

Accounts of chemical research, 2014-11, Vol.47 (11), p.3284-3291

2014

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Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.605-614

2016

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Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.615-626

2016

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Long-Range Corrected DFT Meets GW: Vibrationally Resolved Photoelectron Spectra from First Principles

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5391-5400

2015

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Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2906-2916

2016

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Size-Dependence of Nonempirically Tuned DFT Starting Points for G 0 W 0 Applied to π‑Conjugated Molecular Chains

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4962-4971

2017

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How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π‑Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1872-1882

2016

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Benchmark of GW methods for azabenzenes

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

2012

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Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction

Journal of physical chemistry. C, 2015-03, Vol.119 (10), p.5747-5751

2015

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Accurate Valence Ionization Energies from Kohn–Sham Eigenvalues with the Help of Potential Adjustors

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4726-4740

2017

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Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters

The journal of physical chemistry letters, 2014-07, Vol.5 (14), p.2395-2401

2014

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On the relationship between bond-length alternation and many-electron self-interaction error

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124305-124305

2012

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Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems

Journal of physical chemistry. C, 2014-02, Vol.118 (8), p.3925-3934

2014

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Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units

Journal of the American Chemical Society, 2011-11, Vol.133 (46), p.18634-18645

2011

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Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays

Scientific reports, 2014-12, Vol.4 (1), Article 7391

2014

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Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Physical review. B, Condensed matter and materials physics, 2012-11, Vol.86 (20), Article 205110

2012

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Reply to “Comment on ‘Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction’”

Journal of physical chemistry. C, 2015-08, Vol.119 (32), p.18818-18820

2015

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A Highly K+-Selective Phenylaza-[18]crown-6-Lariat-Ether-Based Fluoroionophore and Its Application in the Sensing of K+ Ions with an Optical Sensor Film and in Cells

Chemistry : a European journal, 2013-10, Vol.19 (44), p.14911-14917

2013

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Alkylpyridinium Tetrahalidometallate Ionic Liquids and Ionic Liquid Crystals: Insights into the Origin of Their Phase Behavior

European journal of inorganic chemistry, 2017-12, Vol.2017 (48), p.5640-5649

2017

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Metal Sulfide Nanoparticle Synthesis with Ionic Liquids - State of the Art and Future Perspectives

ChemistryOpen (Weinheim), 2021-02, Vol.10 (2), p.272-295

2021

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Cover Feature: The 1,6,7,12‐Tetraazaperylene Bridging Ligand as an Electron Reservoir and Its Disulfonato Derivative as Redox Mediator in an Enzyme–Electrode Process (Chem. Eur. J. 62/2017)

Chemistry : a European journal, 2017-11, Vol.23 (62), p.15539-15539

2017

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Efficient Palladium(II) Precatalysts Bearing 4,5-Dicyanoimidazol-2-ylidene for the Mizoroki-Heck Reaction

European journal of inorganic chemistry, 2014-06, Vol.2014 (18), p.2952-2960

2014

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Size-Dependence of Nonempirically Tuned DFT Starting Points for G^sub 0^W^sub 0^ Applied to π-Conjugated Molecular Chains

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4962

2017

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Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

The Journal of chemical physics, 2011-11, Vol.135 (20), p.204107-204107-6

2011

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Size-Dependence of Nonempirically Tuned DFT Starting Points for G0W0 Applied to π-Conjugated Molecular Chains

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4962-4971

2017

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Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Long-Range Corrected DFT Meets GW: Vibrationally Resolved Photoelectron Spectra from First Principles

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Size-Dependence of Nonempirically Tuned DFT Starting Points for G 0 W 0 Applied to π‑Conjugated Molecular Chains

How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π‑Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study

Benchmark of GW methods for azabenzenes

Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction

Accurate Valence Ionization Energies from Kohn–Sham Eigenvalues with the Help of Potential Adjustors

Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters

On the relationship between bond-length alternation and many-electron self-interaction error

Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems

Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units

Sequence dependence of electron-induced DNA strand breakage revealed by DNA nanoarrays

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Reply to “Comment on ‘Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction’”

A Highly K+-Selective Phenylaza-[18]crown-6-Lariat-Ether-Based Fluoroionophore and Its Application in the Sensing of K+ Ions with an Optical Sensor Film and in Cells

Alkylpyridinium Tetrahalidometallate Ionic Liquids and Ionic Liquid Crystals: Insights into the Origin of Their Phase Behavior

Metal Sulfide Nanoparticle Synthesis with Ionic Liquids - State of the Art and Future Perspectives

Cover Feature: The 1,6,7,12‐Tetraazaperylene Bridging Ligand as an Electron Reservoir and Its Disulfonato Derivative as Redox Mediator in an Enzyme–Electrode Process (Chem. Eur. J. 62/2017)

Efficient Palladium(II) Precatalysts Bearing 4,5-Dicyanoimidazol-2-ylidene for the Mizoroki-Heck Reaction

Size-Dependence of Nonempirically Tuned DFT Starting Points for G^sub 0^W^sub 0^ Applied to π-Conjugated Molecular Chains

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

Size-Dependence of Nonempirically Tuned DFT Starting Points for G0W0 Applied to π-Conjugated Molecular Chains

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