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Mostrando resultados 14 a 33 de 49
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26-ene-2023
Cálculo Computacional de Estructuras Moleculares (enero 2023)
San-Fabián, Emilio
19-jun-2023
Cálculo Computacional de Estructuras Moleculares (junio 2023)
San-Fabián, Emilio
26-oct-2015
Can model Hamiltonians describe the electron–electron interaction in π-conjugated systems?: PAH and graphene
Chiappe, Guillermo
;
Louis, Enrique
;
San-Fabián, Emilio
, et al
sep-2016
Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem
Ferrer Casanova, Juan
;
San-Fabián, Emilio
15-oct-2018
Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads
Vergés Brotons, José Antonio
;
Chiappe, Guillermo
;
San-Fabián, Emilio
, et al
1984
Correlación electrónica: análisis de los métodos del funcional densidad y del factor de correlación
San-Fabián, Emilio
5-jul-2014
Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions
San-Fabián, Emilio
;
Moscardó Llorens, Federico
dic-2019
Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level
Louis, Enrique
;
San-Fabián, Emilio
;
Chiappe, Guillermo
, et al
6-abr-2023
Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
Sandoval-Salinas, María Eugenia
;
Bernabeu-Cabañero, Raúl
;
Pérez-Jiménez, Ángel J.
, et al
3-nov-2019
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
San-Fabián, Emilio
;
Sancho-Garcia, Juan-Carlos
22-ene-2021
Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study
Ferrer Casanova, Juan
;
Simó Cabrera, Lorena
;
San-Fabián, Emilio
18-mar-2013
Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules
Chiappe, Guillermo
;
Louis, Enrique
;
Guijarro, Albert
, et al
4-nov-2016
Herringbone Pattern and CH–π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons
Guijarro, Albert
;
Vergés Brotons, José Antonio
;
San-Fabián, Emilio
, et al
17-oct-2014
Improvements in DFT Calculations of Spin–Spin Coupling Constants
San Fabián Maroto, Jesús
;
García de la Vega, José Manuel
;
San-Fabián, Emilio
18-may-2015
Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
Climent-Medina, José-Vicente
;
Pérez-Jiménez, Ángel J.
;
Moral, Mónica
, et al
10-abr-2020
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
Salvitti, Giovanna
;
Negri, Fabrizia
;
Pérez-Jiménez, Ángel J.
, et al
30-abr-2024
Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons
Louis, Enrique
;
Chiappe, Guillermo
;
Vergés Brotons, José Antonio
, 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
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