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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.459-465

2016

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Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

Journal of materials chemistry. C, Materials for optical and electronic devices, 2017, Vol.5 (23), p.5718-5729

2017

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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981

2021

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Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence

Molecules (Basel, Switzerland), 2020-02, Vol.25 (4), p.1006

2020

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Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

The Journal of chemical physics, 2014-07, Vol.141 (3), p.031101-031101

2014

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Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Accounts of chemical research, 2016-08, Vol.49 (8), p.1503-1513

2016

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Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes

ACS applied materials & interfaces, 2018-10, Vol.10 (39), p.33360-33372

2018

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Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors

Journal of physical chemistry. C, 2017-12, Vol.121 (51), p.28249-28261

2017

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sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

The Journal of chemical physics, 2019-12, Vol.151 (21), p.211104-211104

2019

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Modeling of Multiresonant Thermally Activated Delayed Fluorescence EmittersProperly Accounting for Electron Correlation Is Key

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.4903-4918

2022

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Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery

Nature chemistry, 2021-06, Vol.13 (6), p.581-586

2021

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Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.293-308

2022

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Bis(arylene-ethynylene)‑s‑tetrazines: A Promising Family of n‑Type Organic Semiconductors?

Journal of physical chemistry. C, 2015-08, Vol.119 (33), p.18945-18955

2015

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Double Hybrids and Noncovalent Interactions: How Far Can We Go?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-04, Vol.126 (16), p.2590-2599

2022

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Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (21), p.4743-4757

2023

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Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4052-4062

2018

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Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach

Journal of organic chemistry, 2021-04, Vol.86 (8), p.5538-5545

2021

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Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

Computation, 2022-02, Vol.10 (2), p.13

2022

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N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

International journal of quantum chemistry, 2018-06, Vol.118 (12), p.n/a

2018

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Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5539-5551

2017

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Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (31), p.6581-6592

2024

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Formation of Cyclophane Macrocycles in Carbazole-Based Biradicaloids: Impact of the Dicyanomethylene Substitution Position

ACS omega, 2019-03, Vol.4 (3), p.4761-4769

2019

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Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Journal of computational chemistry, 2017-06, Vol.38 (17), p.1509-1514

2017

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Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

The journal of physical chemistry letters, 2015-09, Vol.6 (18), p.3540-3545

2015

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Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (46), p.10040-10046

2019

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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes

Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

Modeling of Multiresonant Thermally Activated Delayed Fluorescence EmittersProperly Accounting for Electron Correlation Is Key

Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

Bis(arylene-ethynylene)‑s‑tetrazines: A Promising Family of n‑Type Organic Semiconductors?

Double Hybrids and Noncovalent Interactions: How Far Can We Go?

Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach

Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

Formation of Cyclophane Macrocycles in Carbazole-Based Biradicaloids: Impact of the Dicyanomethylene Substitution Position

Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

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