Lista de obras - Éric Brémond - Dominio Público Uruguay

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

artículo científico publicado en 2016

Accuracy of TD-DFT Geometries: A Fresh Look

artículo científico publicado en 2018

Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

artículo científico publicado en 2014

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

artículo científico publicado en 2016

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

scientific article published on 01 July 2018

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

Communication: rationale for a new class of double-hybrid approximations in density-functional theory

scientific article published on 01 September 2011

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

scientific article published on 12 November 2015

Cover Image

artículo científico publicado en 2021

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

artículo científico publicado en 2012

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

artículo científico publicado en 2017

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

artículo científico publicado en 2019

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

scientific article published on 01 May 2012

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

artículo científico publicado en 2021

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

artículo científico publicado en 2016

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

artículo científico publicado en 2022

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

artículo científico publicado en 2016

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.

artículo científico publicado en 2013

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

artículo científico publicado en 2017

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

artículo científico publicado en 2016

Optical gap and fundamental gap of oligoynes and carbyne

artículo científico publicado en 2020

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

artículo científico publicado en 2017

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

artículo científico publicado en 2013

Quadratic integrand double-hybrid made spin-component-scaled.

artículo científico publicado en 2016

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

artículo científico publicado en 2018

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

scientific article published on 01 June 2020

Range-separated hybrid density functionals made simple

scientific article published on 01 May 2019

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

artículo científico publicado el 14 de julio de 2011

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

scientific article published on 12 April 2019

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

artículo científico publicado en 2017

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

artículo científico publicado en 2011

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

scientific article published on 01 July 2014

Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores

artículo científico publicado en 2020

Visualizing and Quantifying Interactions in the Excited State

scientific article published on 07 November 2016

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

artículo científico publicado en 2019

Lista de obras de Éric Brémond

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

Accuracy of TD-DFT Geometries: A Fresh Look

Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

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

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

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

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

Communication: rationale for a new class of double-hybrid approximations in density-functional theory

Computational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine Dyes

Cover Image

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

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

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

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

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

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

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

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

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

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.

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

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

Optical gap and fundamental gap of oligoynes and carbyne

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT

Quadratic integrand double-hybrid made spin-component-scaled.

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

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

Range-separated hybrid density functionals made simple

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

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

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

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

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

Triangulenium dyes: the comprehensive photo-absorption and emission story of a versatile family of chromophores

Visualizing and Quantifying Interactions in the Excited State

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