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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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) density functionals applied to atomic excitation energies: A systematic basis set investigation

International journal of quantum chemistry, 2020-06, Vol.120 (11), p.n/a

2020

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DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3082-3088

2012

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Communication: one third: a new recipe for the PBE0 paradigm

The Journal of chemical physics, 2013-01, Vol.138 (2), p.021104-021104

2013

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

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

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

Accuracy of TD-DFT Geometries: A Fresh Look

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

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

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

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

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

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

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

Range-separated hybrid density functionals made simple

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

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

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

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

Optical gap and fundamental gap of oligoynes and carbyne

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

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

Communication: one third: a new recipe for the PBE0 paradigm

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

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

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

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