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Mostrando resultados 9 a 28 de 32
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30-jun-2017
Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
;
Savarese, Marika
, et al
19-abr-2022
Double Hybrids and Noncovalent Interactions: How Far Can We Go?
Brémond, Éric
;
Li, Hanwei
;
Sancho-Garcia, Juan-Carlos
, et al
9-oct-2019
Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases
Brémond, Éric
;
Ciofini, Ilaria
;
Sancho-Garcia, Juan-Carlos
, et al
27-dic-2021
Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
Brémond, Éric
;
Tognetti, Vincent
;
Chermette, Henry
, et al
23-ene-2023
Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
Sandoval-Salinas, María Eugenia
;
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
, et al
22-feb-2016
Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
;
Savarese, Marika
, et al
20-jun-2013
Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets
Bousquet, Diane
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
28-oct-2022
Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations
Sancho-Garcia, Juan-Carlos
;
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
, et al
ene-2015
Non-parametrized functionals with empirical dispersion corrections: A happy match?
Bousquet, Diane
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
5-jun-2020
Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
Hernández-Martínez, Laura
;
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
, et al
5-ago-2016
Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists
Brémond, Éric
;
Ciofini, Ilaria
;
Sancho-Garcia, Juan-Carlos
, et al
29-jul-2021
Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons
Li, Hanwei
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
7-jun-2017
Partnering dispersion corrections with modern parameter-free double-hybrid density functionals
Sancho-Garcia, Juan-Carlos
;
Brémond, Éric
;
Savarese, Marika
, et al
22-mar-2016
Quadratic integrand double-hybrid made spin-component-scaled
Brémond, Éric
;
Savarese, Marika
;
Sancho-Garcia, Juan-Carlos
, et al
20-jun-2018
Range-Separated Double-Hybrid Functional from Nonempirical Constraints
Brémond, Éric
;
Savarese, Marika
;
Pérez-Jiménez, Ángel J.
, et al
26-jun-2020
Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
, et al
28-may-2019
Range-separated hybrid density functionals made simple
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
, et al
15-dic-2023
SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
, et al
4-dic-2019
sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
;
Adamo, Carlo
, et al
4-oct-2017
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases
Brémond, Éric
;
Savarese, Marika
;
Pérez-Jiménez, Ángel J.
, et al