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Mostrando resultados 1 a 20 de 32
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30-may-2021
Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
Brémond, Éric
;
Ottochian, Alistar
;
Pérez-Jiménez, Ángel J.
, et al
9-oct-2023
Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
Brémond, Éric
;
Rodríguez-Mayorga, Mauricio
;
Pérez-Jiménez, Ángel J.
, et al
15-feb-2024
Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
Li, Hanwei
;
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
, et al
5-ene-2016
Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
Brémond, Éric
;
Savarese, Marika
;
Su, Neil Qiang
, et al
6-abr-2021
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach
Li, Hanwei
;
Tirri, Bernardino
;
Brémond, Éric
, et al
25-jul-2018
Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models
Pérez-Jiménez, Ángel J.
;
Brémond, Éric
;
Adamo, Carlo
, et al
17-jul-2014
Communication: Double-hybrid functionals from adiabatic-connection:The QIDH model
Brémond, Éric
;
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
, et al
1-jul-2020
Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD method
Tirri, Bernardino
;
Ciofini, Ilaria
;
Sancho-Garcia, Juan-Carlos
, et al
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