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Mostrando resultados 31 a 49 de 49
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Fecha de publicación
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Autor/es
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
14-feb-2022
On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approach
Martínez-Sánchez, Beatriz
;
Quílez-Bermejo, Javier
;
San-Fabián, Emilio
, et al
jun-2016
One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygen
García Aguilar, Jaime
;
Miguel García, Izaskun
;
Juan Juan, Jerónimo
, et al
18-ene-2022
Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT
Sancho-Garcia, Juan-Carlos
;
San-Fabián, Emilio
1-oct-2021
peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical Character
Omist, Alicia
;
Ricci, Gaetano
;
Derradji, Amel
, et al
15-mar-2013
Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbons
San-Fabián, Emilio
;
Moscardó Llorens, Federico
oct-2019
Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties
Quílez-Bermejo, Javier
;
Ghisolfi, Alessio
;
Grau-Marín, Daniel
, et al
1-sep-2021
Probability distribution for heat exchange in plastic deformation
Dednam, Wynand
;
Caturla, Maria J.
;
Botha, André Erasmus
, et al
31-ene-2014
Química Cuántica y Espectroscopía. Problemas de los temas 1-3 (curso 2013-2014)
Pérez-Jiménez, Ángel J.
;
San-Fabián, Emilio
10-jul-2014
Role of potassium orbitals in the metallic behavior of K3picene
Chiappe, Guillermo
;
Louis, Enrique
;
Guijarro, Albert
, et al
8-feb-2018
The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers
Pérez-Guardiola, Andrés
;
Sandoval-Salinas, María Eugenia
;
Casanova, David
, et al
17-mar-2021
Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods
Ricci, Gaetano
;
San-Fabián, Emilio
;
Olivier, Yoann
, et al
2-abr-2012
Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure
Vergés Brotons, José Antonio
;
Andres, Pedro L. de
;
San-Fabián, Emilio
, et al
23-abr-2024
Sulfur-substituted perylenediimides: Easy tunability of the electronic character
Zink-Lorre, Nathalie
;
Font-Sanchis, Enrique
;
San-Fabián, Emilio
, et al
4-abr-2014
Theoretical insights on electron donor-acceptor interactions involving carbon dioxide
San-Fabián, Emilio
;
Ingrosso, Francesca
;
Lambert, Alexandrine
, et al
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
27-sep-2019
Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach
Quílez-Bermejo, Javier
;
Melle-Franco, Manuel
;
San-Fabián, Emilio
, et al
2013
Trabajo de coordinación para la implementación del cuarto curso del Grado en Química
Illán-Gómez, María José
;
Alcañiz-Monge, Juan
;
Bru-Martinez, Roque
, et al
9-feb-2019
Transport and Optical Gaps in Amorphous Organic Molecular Materials
San-Fabián, Emilio
;
Louis, Enrique
;
Díaz-García, María A.
, et al