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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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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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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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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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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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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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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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Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3567-3577

2020

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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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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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Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7543-7549

2017

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Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244124-244124

2020

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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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Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example

The journal of physical chemistry letters, 2012-02, Vol.3 (4), p.468-471

2012

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SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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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, Vol.20 (16), p.7009

2024

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Tackling an accurate description of molecular reactivity with double-hybrid density functionals

The Journal of chemical physics, 2022-04, Vol.156 (16), p.161101-161101

2022

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Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2944-2953

2019

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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

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

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

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

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

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

Range-separated hybrid density functionals made simple

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

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

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

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

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

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

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example

SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional

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

Tackling an accurate description of molecular reactivity with double-hybrid density functionals

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

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