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Activities

Employment (1)

Universidad de Alicante : Alicante, ES

(Instituto de Ciencias de Materiales)
Employment
Source: Self-asserted source
San-Fabián, E.

Education and qualifications (2)

Universidad de Alicante Facultad de Ciencias: Alicante, ES

1984-10-30 | Doctorado en Ciencias Químicas (Química Física)
Education
Source: Self-asserted source
San-Fabián, E.

Universidad Autónoma de Madrid: Madrid, ES

1973-09 to 1979-03-01 | Licenciatura en Ciencias Químicas
Education
Source: Self-asserted source
San-Fabián, E.

Funding (6)

ESTUDIO TEORICO-COMPUTACIONAL DE LAS PROPIEDADES Y PERSPECTIVAS DE APLICACION DE NANOFORMAS ORGANICAS (POLI)RADICALARIAS

2020-09 to 2023-12 | Grant
Ministerio de Ciencia e Innovación (Madrid, ES)
GRANT_NUMBER:

PID2019-106114GB-I00

Source: Self-asserted source
San-Fabián, E.

Estudio de fenómenos de fisisorción, autoensamblaje y dinámica supramolecular entre superficies de grafeno y nanoanillos orgánicos: Origen molecular y variación de las interacciones energéticas entre nanoformas de carbono para su optimización en procesos...

2018-01 to 2020-01 | Grant
Conselleria de Educación, Investigación, Cultura y Deporte. (Valencia, ES)
GRANT_NUMBER:

AICO/2018/175

Source: Self-asserted source
San-Fabián, E.

Propiedades eléctricas, magnéticas y de transporte en materiales nanoestructurados

2016-01 to 2018-12 | Grant
Ministerio de Economía y Competitividad (Madrid, ES)
GRANT_NUMBER:

FIS2015-64222-C2-2-P

Source: Self-asserted source
San-Fabián, E.

Propiedades mecánicas, eléctricas y ópticas de moléculas orgánicas y materiales nanoestruturados

2012-01 to 2016-12 | Grant
Ministerio de Ciencia y Tecnología (Madrid, ES)
GRANT_NUMBER:

FIS2012-35880

Source: Self-asserted source
San-Fabián, E.

ESTUDIO ESPECTROSCÓPICO DE MOLÉCULAS DIATÓMICAS Y TRIATÓMICAS EN PRESENCIA DE CAMPOS EXTERNOS

2011-11 to 2012-04 | Contract
CIRTA EMISIONS S.L. (Mdrtid, ES)
GRANT_NUMBER:

CIRTA2-11I

Source: Self-asserted source
San-Fabián, E.

Estudio espectroscópico de moléculas diatómicas y triatómicas en presencia de campos externos

2011-01 to 2011-04 | Contract
CIRTA EMISSIONS, S.L. (Madrid, ES)
GRANT_NUMBER:

CIRTA1-11I

Source: Self-asserted source
San-Fabián, E.

Works (50 of 121)

Items per page:
Page 1 of 3

Functionalization of Clar’s Goblet Diradical with Heteroatoms: Tuning the Excited-State Energies to Promote Triplet-to-Singlet Conversion

The Journal of Physical Chemistry A
2025-02-11 | Journal article
Contributors: Amel Derradji; María Eugenia Sandoval-Salinas; Gaetano Ricci; Ángel José Pérez-Jiménez; Emilio San-Fabián; Yoann Olivier; Juan Carlos Sancho-García
Source: check_circle
Crossref

Sulfur-substituted perylenediimides: Easy tunability of the electronic character

Dyes and Pigments
2024-08 | Journal article
Part of ISSN: 0143-7208
Contributors: Nathalie Zink Lorre; Enrique Font-Sanchis; Emilio San-Fabián; Fernando Fernández-Lázaro
Source: Self-asserted source
San-Fabián, E.

Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study

Theoretical Chemistry Accounts
2024-07 | Journal article
Part of ISSN: 1432-881X
Part of ISSN: 1432-2234
Contributors: Juan Ferrer; Emilio San-Fabián
Source: Self-asserted source
San-Fabián, E.

Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons

Nanomaterials
2024-04-30 | Journal article
Contributors: Enrique Louis; Guillermo Chiappe; José A. Vergés; Emilio San-Fabián
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

Physical Chemistry Chemical Physics
2023 | Journal article
Contributors: M. E. Sandoval-Salinas; R. Bernabeu-Cabañero; A. J. Pérez-Jiménez; E. San-Fabián; J. C. Sancho-García
Source: check_circle
Crossref

On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers: an experimental and computational approach

Journal of Materials Chemistry A
2022 | Journal article
Contributors: Beatriz Martínez-Sánchez; Javier Quílez-Bermejo; Emilio San-Fabián; Diego Cazorla-Amorós; Emilia Morallón
Source: check_circle
Crossref

Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

Computation
2022-01-18 | Journal article
Contributors: Juan-Carlos Sancho-García; Emilio San-Fabián
Source: check_circle
Crossref

peri-Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character

Physical Chemistry Chemical Physics
2021 | Journal article
Contributors: A. Omist; G. Ricci; A. Derradji; A. J. Pérez-Jiménez; E. San-Fabián; Y. Olivier; J. C. Sancho-García
Source: check_circle
Crossref

Probability distribution for heat exchange in plastic deformation

Physical Review E
2021-09-01 | Journal article
Contributors: W. Dednam; M. J. Caturla; A. E. Botha; E. SanFabián; J. A. Miralles; E. Louis
Source: check_circle
Crossref

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

ChemPhysChem
2021-03-17 | Journal article
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Source: Self-asserted source
San-Fabián, E.

Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study

Theoretical Chemistry Accounts
2021-02 | Journal article
Contributors: Juan Ferrer; Lorena Simó-Cabrera; Emilio San-Fabián
Source: check_circle
Crossref

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

International Journal of Quantum Chemistry
2020-06-05 | Journal article
Source: Self-asserted source
San-Fabián, E.

Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

The Journal of Physical Chemistry A
2020-05-07 | Journal article
Contributors: Giovanna Salvitti; Fabrizia Negri; Ángel J. Pérez-Jiménez; Emilio San-Fabián; David Casanova; Juan Carlos Sancho-García
Source: check_circle
Crossref

Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach

Journal of Materials Chemistry A
2019 | Journal article
Contributors: Javier Quílez-Bermejo; Manuel Melle-Franco; Emilio San-Fabián; Emilia Morallón; Diego Cazorla-Amorós
Source: check_circle
Crossref

Electron enrichment of zigzag edges in armchair–oriented graphene nano–ribbons increases their stability and induces pinning of the Fermi level

Carbon
2019-12 | Journal article
Contributors: E. Louis; E. San-Fabián; G. Chiappe; J.A. Vergés
Source: check_circle
Crossref

Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Computation
2019-11-03 | Journal article
Source: Self-asserted source
San-Fabián, E.
grade
Preferred source (of 2)‎

Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties

European Polymer Journal
2019-10 | Journal article
Part of ISSN: 0014-3057
Source: Self-asserted source
San-Fabián, E.

Transport and Optical Gaps in Amorphous Organic Molecular Materials

Molecules
2019-02-09 | Journal article
Contributors: Emilio San-Fabián; Enrique Louis; María A. Díaz-García; Guillermo Chiappe; José A. Vergés
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads

Physical Review B
2018 | Journal article
Source: Self-asserted source
San-Fabián, E.

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Physical Chemistry Chemical Physics
2018 | Journal article
Contributors: A. Pérez-Guardiola; M. E. Sandoval-Salinas; D. Casanova; E. San-Fabián; A. J. Pérez-Jiménez; J. C. Sancho-García
Source: check_circle
Crossref

Theoretical Study of Strained Carbon-based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes

Advanced Magnetic and Optical Materials
2017 | Book chapter
Source: Self-asserted source
San-Fabián, E.

The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use

Theoretical Chemistry Accounts
2017-07 | Journal article
Contributors: Elisa Hernández-Verdugo; Juan Carlos Sancho-García; Emilio San-Fabián
Source: check_circle
Crossref

Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?

The Journal of Physical Chemistry Letters
2017-06-01 | Journal article
Contributors: Enrique Louis; Emilio San-Fabián; María A. Díaz-García; Guillermo Chiappe; José A. Vergés
Source: check_circle
Crossref

Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings

The Journal of Physical Chemistry C
2016 | Journal article
WOSUID:

WOS:000384626800107

Contributors: Moral, M.; Pérez-Guardiola, A.; San-Fabián, E.; Pérez-Jiménez, A. J.; Sancho-García, J. C.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Theoretical study of strained carbon-based nanobelts: structural, energetical, electronic, and magnetic properties of [n]cyclacenes.

Advanced Magnetic and Optical Materials.
2016 | Book chapter
Source: Self-asserted source
San-Fabián, E.

Herringbone Pattern and CH–π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons

ChemPhysChem
2016-11-04 | Journal article
Contributors: Albert Guijarro; José A. Vergés; Emilio San‐Fabián; Guillermo Chiappe; Enrique Louis
Source: check_circle
Crossref

Competition for water between protein (from Haloferax mediterranei) and cations $$\hbox {Na}^+$$ Na + and $$\hbox {K}^+$$ K + : a quantum approach to problem

Theoretical Chemistry Accounts
2016-09 | Journal article
Contributors: Juan Ferrer; Emilio San-Fabián
Source: check_circle
Crossref

One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygen

Journal of Catalysis
2016-06 | Journal article
Contributors: J. García-Aguilar; I. Miguel-García; J. Juan-Juan; I. Such-Basáñez; E. San Fabián; D. Cazorla-Amorós; Á. Berenguer-Murcia
Source: check_circle
Crossref

Can model Hamiltonians describe the electron-electron interaction in π-conjugated systems?: PAH and graphene

Journal of Physics Condensed Matter
2015 | Journal article
EID:

2-s2.0-84947750568

Contributors: Chiappe, G.; Louis, E.; San-Fabián, E.; Vergés, J.A.
Source: Self-asserted source
San-Fabián, E. via Scopus - Elsevier

Intra- and Intermolecular Dispersion Interactions in n Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Chemphyschem
2015 | Journal article
WOSUID:

WOS:000354367500025

Contributors: Climent-Medina, Jose-Vicente; Perez-Jimenez, Angel-Jose; Moral, Monica; San-Fabian, Emilio; Sancho-Garcia, Juan-Carlos
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions.

Journal of computational chemistry
2014 | Journal article
Contributors: San-Fabian, Emilio; Moscardo, Federico
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Improvements in DFT Calculations of Spin–Spin Coupling Constants

Journal of Chemical Theory and Computation
2014 | Journal article
WOSUID:

WOS:000344905300018

Contributors: Fabián, J. San; García de la Vega, J. M.; San Fabián, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Role of potassium orbitals in the metallic behavior of K(3)picene

Physical Review B
2014 | Journal article
Contributors: Chiappe, G; Louis, E; Guijarro, A; San-Fabian, E; Verges, JA
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Theoretical insights on electron donor-acceptor interactions involving carbon dioxide

Chemical Physics Letters
2014 | Journal article
Contributors: San-Fabian, Emilio; Ingrosso, Francesca; Lambert, Alexandrine; Bernal-Uruchurtu, Margarita I.; Ruiz-Lopez, Manuel F.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

Physical Review B
2013 | Journal article
Contributors: Chiappe, G.; Louis, E.; Guijarro, A.; San-Fabian, E.; Verges, J. A.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons

International Journal of Quantum Chemistry
2013 | Journal article
Contributors: San-Fabian, E.; Moscardo, F.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

Physical Review B - Condensed Matter and Materials Physics
2012 | Journal article
Source: Self-asserted source
San-Fabián, E. via Scopus - Elsevier

Abnormal stress drop at the yield point of aluminum nanowires: A molecular dynamics study

Physical Review B
2011 | Journal article
Contributors: Pastor-Abia, L.; Caturla, M. J.; SanFabian, E.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings

European Physical Journal D
2011 | Journal article
Contributors: San-Fabian, E.; Moscardo, F.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

PPP Hamiltonian for polar polycyclic aromatic hydrocarbons

European Physical Journal B
2011 | Journal article
Contributors: San-Fabian, E.; Guijarro, A.; Verges, J. A.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Fit of Pariser-Parr-Pople and Hubbard model Hamiltonians to charge and spin states of polycyclic aromatic hydrocarbons

Physical Review B
2010 | Journal article
Contributors: Verges, J. A.; SanFabian, E.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Asymmetry between Absorption and Photoluminescence Line Shapes of TPD: Spectroscopic Fingerprint of the Twisted Biphenyl Core

Journal of Physical Chemistry A
2009 | Journal article
Contributors: Scholz, Reinhard; Gisslen, Linus; Himcinschi, Cameliu; Vragovic, Igor; Calzado, Eva A.; Louis, Enrique; Fabian Maroto, Emilio San; Diaz-Garcia, Maria A.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Magnetic molecules created by hydrogenation of polycyclic aromatic hydrocarbons

Physical Review B
2009 | Journal article
Contributors: Verges, J. A.; Chiappe, G.; Louis, E.; Pastor-Abia, L.; SanFabian, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Magnetism in hydro- and dehydrogenated benzene

Physica Status Solidi C - Current Topics in Solid State Physics, Vol 6, No 10
2009 | Book chapter
Contributors: Verges, J. A.; San-Fabian, E.; Pastor-Abia, L.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Non-Gaussian tails in the probability distribution function of heat exchanged during isothermal stretching of aluminum and gold nanowires

Physical review. E, Statistical, nonlinear, and soft matter physics
2009 | Journal article
Contributors: Pastor-Abia, L.; Caturla, M. J.; Sanfabian, E.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

On the existence of a spin-polarized state in the n-periacene molecules

Chemical Physics Letters
2009 | Journal article
Contributors: Moscardo, F.; San-Fabian, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

On the stress-strain curves in gold and aluminum nanowires

Physica Status Solidi C - Current Topics in Solid State Physics, Vol 6, No 10
2009 | Book chapter
Contributors: Pastor-Abia, L.; Caturla, M. J.; SanFabian, E.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts

International Journal of Quantum Chemistry
2008 | Journal article
WOSUID:

WOS:000256689900004

Contributors: García, Y.; San-fabián, E.; Louis, E.; Vergés, J. A.
Source: Self-asserted source
San-Fabián, E. via ResearcherID
grade
Preferred source (of 2)‎

Stress-strain curves of aluminum nanowires: Fluctuations in the plastic regime and absence of hardening

Physical Review B
2008 | Journal article
Contributors: Pastor-Abia, L.; Caturla, M. J.; SanFabian, E.; Chiappe, G.; Louis, E.
Source: Self-asserted source
San-Fabián, E. via ResearcherID

Hubbard Hamiltonian for the hydrogen molecule

Physical Review B
2007 | Journal article
Contributors: Chiappe, G.; Louis, E.; SanFabian, E.; Verges, J. A.
Source: Self-asserted source
San-Fabián, E. via ResearcherID
Items per page:
Page 1 of 3

Peer review (10 reviews for 8 publications/grants)

Review activity for Chemistry (1)
Review activity for Chemistry - an Asian journal. (1)
Review activity for Computation. (1)
Review activity for International journal of molecular sciences. (1)
Review activity for Journal of chemical theory and computation : (1)
Review activity for Molecules. (3)
Review activity for Nanomaterials. (1)
Review activity for Theoretical Chemistry accounts. (1)