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Buscar por Autor Pérez-Jiménez, Ángel J.
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Mostrando resultados 72 a 85 de 85
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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
20-ene-2022
Stability of the Polyynic Form of C18, C22, C26, and C30 Nanorings: A Challenge Tackled by Range-Separated Double-Hybrid Density Functionals
Brémond, Éric
;
Pérez-Jiménez, Ángel J.
;
Adamo, Carlo
, et al
23-abr-2019
Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite
Pérez-Guardiola, Andrés
;
Pérez-Jiménez, Ángel J.
;
Muccioli, Luca
, et al
30-may-2017
Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions
Pérez-Guardiola, Andrés
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
2015
Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes
Brémond, Éric
;
Savarese, Marika
;
Pérez-Jiménez, Ángel J.
, et al
5-abr-2022
Tackling an accurate description of molecular reactivity with double-hybrid density functionals
Brémond, Éric
;
Li, Hanwei
;
Pérez-Jiménez, Ángel J.
, et al
7-sep-2016
Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules
Reche Tamayo, Manuel
;
Moral, Mónica
;
Pérez-Jiménez, Ángel J.
, et al
oct-2020
Theoretical Insights for Materials Properties of Cyclic Organic Nanorings
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
7-sep-2016
Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings
Moral, Mónica
;
Pérez-Guardiola, Andrés
;
San-Fabián, Emilio
, et al
7-oct-2014
Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
19-ene-2017
Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors
Moral, Mónica
;
Pérez-Jiménez, Ángel J.
;
Sancho-Garcia, Juan-Carlos
2-dic-2021
Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid Methods
Sancho-Garcia, Juan-Carlos
;
Brémond, Éric
;
Ricci, Gaetano
, et al