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Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

Journal of chemical theory and computation, 2011-03, Vol.7 (3), p.602-609

2011

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Hole transporting materials for perovskite solar cells: molecular versus polymeric carbazole-based derivatives

Journal of materials science, 2020-04, Vol.55 (11), p.4820-4829

2020

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Can Fluorenone-Based Compounds Emit in the Blue Region? Impact of the Conjugation Length and the Ground-State Aggregation

Chemistry of materials, 2017-02, Vol.29 (4), p.1695-1707

2017

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Structure Properties Relationship of Donor–Acceptor Derivatives of Triphenylamine and 1,8-Naphthalimide

Journal of physical chemistry. C, 2012-07, Vol.116 (28), p.14811-14819

2012

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Can hydrogen bonds improve the hole-mobility in amorphous organic semiconductors? Experimental and theoretical insights

Journal of materials chemistry. C, Materials for optical and electronic devices, 2015-01, Vol.3 (44), p.11660-11674

2015

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Structure and Disorder in Squaraine-C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface

Advanced functional materials, 2014-06, Vol.24 (24), p.3790-3798

2014

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Remarkable conductivity enhancement in P-doped polythiophenes via rational engineering of polymer-dopant interactions

Materials today advances, 2023-06, Vol.18, p.100360, Article 100360

2023

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Di(p-methoxyphenyl)amine end-capped tri(p-thiophenylphenyl)amine based molecular glasses as hole transporting materials for solid-state dye-sensitized solar cells

RSC advances, 2015-01, Vol.5 (61), p.49590-49597

2015

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Preferential C-Binding versus N-Binding in Imidazole Depends on the Metal Fragment Involved

Inorganic chemistry, 2002-02, Vol.41 (3), p.602-604

2002

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Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

Theoretical chemistry accounts, 2012-10, Vol.131 (10), Article 1273

2012

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Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

Advanced functional materials, 2021-11, Vol.32 (10)

2021

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TADF versus TTA emission mechanisms in acridan and carbazole-substituted dibenzo[a,c]phenazines: Towards triplet harvesting emitters and hosts

Chemical engineering journal (Lausanne, Switzerland : 1996), 2021-08, Vol.417, p.127902, Article 127902

2021

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Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

Advanced functional materials, 2022-03, Vol.32 (10), p.n/a

2022

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Bipolar highly solid-state luminescent phenanthroimidazole derivatives as materials for blue and white organic light emitting diodes exploiting either monomer, exciplex or electroplex emission

Dyes and pigments, 2017-11, Vol.146, p.425-437

2017

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Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks

Chemistry, an Asian journal, 2021-10, Vol.16 (22), p.3781-3789

2021

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Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks

Chemistry, an Asian journal, 2021-11, Vol.16 (22), p.3781-3789

2021

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Arylfluorenyl-substituted metoxytriphenylamines as deep blue exciplex forming bipolar semiconductors for white and blue organic light emitting diodes

Dyes and pigments, 2017-05, Vol.140, p.187-202

2017

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TADF versus TTA emission mechanisms in acridan and carbazole-substituted dibenzo[a,c]phenazines: Towards triplet harvesting emitters and hosts

Chemical engineering journal (Lausanne, Switzerland : 1996), 2021-08, Vol.417

2021

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Aggregation, thermal annealing, and hosting effects on performances of an acridan-based TADF emitter

Organic electronics, 2018-12, Vol.63, p.29-40

2018

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Effect of Ethynyl Linkages on the Properties of the Derivatives of Triphenylamine and 1,8-Naphthalimide

Journal of physical chemistry. C, 2015-12, Vol.119 (51), p.28335-28346

2015

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Fast and Accurate Determination of the Singlet–Triplet Gap in Donor–Acceptor and Multiresonance TADF Molecules by Using Hole–Hole Tamm–Dancoff Approximated Density Functional Theory

Advanced theory and simulations, 2022-06, Vol.5 (8)

2022

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Sensitivity of Redox and Optical Properties of Electroactive Carbazole Derivatives to the Molecular Architecture and Methoxy Substitutions

Journal of physical chemistry. C, 2018-05, Vol.122 (18), p.10138-10152

2018

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Computational and spectral analysis of derivatives of 9,9-dimethyl-9,10-dihydroacridine and 10-Phenyl-10H-phenothiazine-5,5-dioxide with hybridized local and charge-transfer excited states for optoelectronic applications

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-12, Vol.303, p.123200, Article 123200

2023

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Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies

Energy & environmental science, 2020-01, Vol.13 (2), p.61-615

2020

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Exploring the Charge-Transport and Optical Characteristics of Organic Doublet Radicals: A Theoretical and Experimental Study with Photovoltaic Applications

ACS applied materials & interfaces, 2024-08, Vol.16 (31), p.41230-41243

2024

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Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

Hole transporting materials for perovskite solar cells: molecular versus polymeric carbazole-based derivatives

Can Fluorenone-Based Compounds Emit in the Blue Region? Impact of the Conjugation Length and the Ground-State Aggregation

Structure Properties Relationship of Donor–Acceptor Derivatives of Triphenylamine and 1,8-Naphthalimide

Can hydrogen bonds improve the hole-mobility in amorphous organic semiconductors? Experimental and theoretical insights

Structure and Disorder in Squaraine-C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface

Remarkable conductivity enhancement in P-doped polythiophenes via rational engineering of polymer-dopant interactions

Di(p-methoxyphenyl)amine end-capped tri(p-thiophenylphenyl)amine based molecular glasses as hole transporting materials for solid-state dye-sensitized solar cells

Preferential C-Binding versus N-Binding in Imidazole Depends on the Metal Fragment Involved

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

TADF versus TTA emission mechanisms in acridan and carbazole-substituted dibenzo[a,c]phenazines: Towards triplet harvesting emitters and hosts

Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

Bipolar highly solid-state luminescent phenanthroimidazole derivatives as materials for blue and white organic light emitting diodes exploiting either monomer, exciplex or electroplex emission

Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks

Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks

Arylfluorenyl-substituted metoxytriphenylamines as deep blue exciplex forming bipolar semiconductors for white and blue organic light emitting diodes

TADF versus TTA emission mechanisms in acridan and carbazole-substituted dibenzo[a,c]phenazines: Towards triplet harvesting emitters and hosts

Aggregation, thermal annealing, and hosting effects on performances of an acridan-based TADF emitter

Effect of Ethynyl Linkages on the Properties of the Derivatives of Triphenylamine and 1,8-Naphthalimide

Fast and Accurate Determination of the Singlet–Triplet Gap in Donor–Acceptor and Multiresonance TADF Molecules by Using Hole–Hole Tamm–Dancoff Approximated Density Functional Theory

Sensitivity of Redox and Optical Properties of Electroactive Carbazole Derivatives to the Molecular Architecture and Methoxy Substitutions

Computational and spectral analysis of derivatives of 9,9-dimethyl-9,10-dihydroacridine and 10-Phenyl-10H-phenothiazine-5,5-dioxide with hybridized local and charge-transfer excited states for optoelectronic applications

Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies

Exploring the Charge-Transport and Optical Characteristics of Organic Doublet Radicals: A Theoretical and Experimental Study with Photovoltaic Applications

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