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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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Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

The Journal of chemical physics, 2012-05, Vol.136 (17), p.174103-174103-8

2012

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Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism

Journal of the American Chemical Society, 2017-03, Vol.139 (12), p.4559-4567

2017

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Optical gap and fundamental gap of oligoynes and carbyne

Nature communications, 2020-09, Vol.11 (1), p.4797-4797, Article 4797

2020

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Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]

The Journal of chemical physics, 2015-11, Vol.143 (18)

2015

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On the Supra‐LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence

Chemistry : a European journal, 2021-12, Vol.27 (71), p.17889-17899

2021

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How important is self-consistency for the dDsC density dependent dispersion correction?

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A516-18A516

2014

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Quadratic integrand double-hybrid made spin-component-scaled

The Journal of chemical physics, 2016-03, Vol.144 (12), p.124104-124104

2016

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Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

International journal of quantum chemistry, 2009, Vol.109 (11), p.2542-2553

2009

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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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Are Redox-active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?

Angewandte Chemie International Edition, 2024-07, Vol.63 (31), p.e202406299

International ed. in English, 2024

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Predicting ruthenium catalysed hydrogenation of esters using machine learning

Digital discovery, 2023-06, Vol.2 (3), p.819-827

2023

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TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1882-1892

2011

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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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Boosting the Modeling of Infrared and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Journal of chemical theory and computation, 2024-08

2024

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DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion

Journal of chemical information and modeling, 2023-08, Vol.63 (16), p.5220-5231

2023

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Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

The Journal of chemical physics, 2011-07, Vol.135 (2), p.024106-024106-6

2011

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Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1501-1511

2022

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Accuracy of TD-DFT Geometries: A Fresh Look

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3715-3727

2018

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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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Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" J. Chem. Phys. 159, 224103 (2023)

The Journal of chemical physics, 2024-08, Vol.161 (5)

2024

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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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Range-separated hybrid density functionals made simple

The Journal of chemical physics, 2019-05, Vol.150 (20), p.201102-201102

2019

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Inside Cover: Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent? (Angew. Chem. Int. Ed. 31/2024)

Angewandte Chemie International Edition, 2024-07, Vol.63 (31)

2024

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A power series revisit of the PBE exchange density-functional approximation: The PBEpow model

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244102-244102

Brémond, Éric

2016

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

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism

Optical gap and fundamental gap of oligoynes and carbyne

Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]

On the Supra‐LUMO Interaction: Case Study of a Sudden Change of Electronic Structure as a Functional Emergence

How important is self-consistency for the dDsC density dependent dispersion correction?

Quadratic integrand double-hybrid made spin-component-scaled

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

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

Are Redox-active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?

Predicting ruthenium catalysed hydrogenation of esters using machine learning

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

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

Boosting the Modeling of Infrared and Raman Spectra of Bulk Phase Chromophores with Machine Learning

DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

Accuracy of TD-DFT Geometries: A Fresh Look

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

Comment on "Dispersion-corrected r2SCAN based double-hybrid functionals" J. Chem. Phys. 159, 224103 (2023)

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

Range-separated hybrid density functionals made simple

Inside Cover: Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent? (Angew. Chem. Int. Ed. 31/2024)

A power series revisit of the PBE exchange density-functional approximation: The PBEpow model

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