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Research groups
  Quantum Chemistry

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General data

Field of study:
Experimental Sciences
E-mail:
Telephone:
+34 965903400 x 2149
Telephone:
+34 96 590 3536

Annual reports

Annual report
  • Application of density functionals to the calculation of excited states
  • Theoretical studies of electronic properties of semiconductor and molecular nanostructures
  • Studies of correlation functionals and their application to atomic and molecular systems
  • Analysis and derivation of new electronic correlation potentials for systems of chemical interest
  • Theoretical studies of chemical reactivity. Calculations of potential energy curves and surfaces

 

 

Services offered

No data.

 

Results

No data.

 

Available relevant infrastructure

No data.

 

RELEVANT CONTRIBUTIONS TO RESEARCH PROJECTS
  • Project title: Advanced quantum phenomena in 2D and carbon based materialsING
    Reference: PROMETEO/2021/017
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2024
  • Project title: CONTRATACION RAMÓN Y CAJAL PARA EL DEPARTAMENTO DE QUÍMICA FÍSICA (I)ING
    Reference: RYC2022-035453-I
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/08/2029
  • Project title: DESARROLLO DE FUNCIONALES DE INTERCAMBIO-CORRELACIÓN NO EMPÍRICOS DE ALTA CALIDAD Y PRECISIÓN. APLICACIÓN A ESTADOS FUNDAMENTALES Y EXCITADOS.ING
    Reference: PID2023-152372NB-I00
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/12/2027
  • Project title: CONTRATACION RAMÓN Y CAJAL PARA EL DEPARTAMENTO DE QUÍMICA FÍSICA (I) (Dotación adicional)ING
    Reference: RYC2022-035453-I
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/09/2024
    Termination date: 31/08/2029
  • Project title: Nanofabricación para una nueva generación de dispositivos opto-electrónicos ING
    Reference: IDIFEDER/2021/016
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2021
  • Project title: Nuevos materiales y arquitecturas para una electrónica sostenible y de bajo consumoING
    Reference: IDIFEDER/2020/005
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2020
    Termination date: 31/12/2020
  • Project title: COMPUESTOS ORGÁNICOS Y NANOGRAFENOS PARA LÁSERES PLÁSTICOS APLICADOS A SENSORIZACIÓNING
    Reference: AICO/2021/093
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/01/2021
    Termination date: 31/12/2023
  • Project title: ESTUDIO TEÓRICO-COMPUTACIONAL DE LAS PROPIEDADES Y PERSPECTIVAS DE APLICACIÓN DE NANOFORMAS ORGÁNICAS (POLI)RADICALARIASING
    Reference: PID2019-106114GB-I00
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE CIENCIA, INNOVACION Y UNIVERSIDADES
    Starting date: 01/06/2020
    Termination date: 31/05/2023
  • Project title: Estudio teórico-computacional de la estabilidad y transporte de carga de los estados multiplete de más baja energía en oligoacenos orgánicos cìclicos conjugados de tamaño creciente y su evolución con la estructura y dinámica del sistema.ING
    Reference: ACIF/2018/198
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: GENERALITAT VALENCIANA
    Starting date: 01/09/2018
    Termination date: 31/08/2021
  • Project title: Desarrollo de nuevos métodos computacionales para sistemas conjugados de interés tecnológico en nanoelectrónica y fotónicaING
    Reference: RYC697/05
    Competitive: Yes
    European: No
    Public: Yes
    Project sponsors: MINISTERIO DE EDUCACION
    Starting date: 01/11/2005
    Termination date: 31/10/2010

Publications See search box

RELEVANT CONTRIBUTIONS IN JOURNALS
  • Title: Comment on 'Dispersion-corrected r2SCAN based double-hybrid functionals"    
    Authors: , Brémond, E.; Pérez-Jiménez, A. J.; , Adamo, C.; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 161
    Pages: 057101-1 - 057101-3
    Date: 2024
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0217811
  • Title: Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States    
    Authors: Pu, Yong-Jin; Valverde, Danillo; Sancho-García, J.C.; , Yoann Olivier
    Journals The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
    Volume: 127
    Pages: 10189 - 10196
    Date: 2023
    ISSN: 1089-5639
    DOI: http://dx.doi.org/10.1021/acs.jpca.3c06573
  • Title: Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets
    Authors: Brémond, Eric; Rodriguez-Mayorga, M. A. ; Pérez-Jiménez, A. J.; Adamo, Carlo; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 159
    Pages: 141101-1 - 141101-5
    Date: 2023
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0157259
  • Title: Design Strategies for Diradical Boron/Nitrogen Doped Carbon¿Based Materials  
    Authors: , Yoann Olivier; Sancho-García, J.C.
    Journals Angewandte Chemie - International Edition
    Volume: 135
    Pages: e202305501 -
    Date: 2023
    ISSN: 1433-7851
    DOI: http://dx.doi.org/10.1002/ange.202305501
  • Title: Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
    Authors: Sandoval-Salinas, M.E.; Bernabeu-Cabañero, R.; Pérez-Jiménez, A. J.; San-Fabián, E.; Sancho-García, J.C.
    Journals Physical Chemistry Chemical Physics
    Volume: 25
    Pages: 11697 - 11706
    Date: 2023
    ISSN: 1463-9076
    DOI: http://dx.doi.org/10.1039/D3CP01103H
  • Title: Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions
    Authors: , Sandoval-Salinas, M.E.; Brémond, Eric; Pérez-Jiménez, A. J.; Adamo, Carlo; Sancho-García, J.C.
    Journals Journal of Chemical Physics
    Volume: 158
    Pages: 044105-1 - 044105-13
    Date: 2023
    ISSN: 0021-9606
    DOI: http://dx.doi.org/10.1063/5.0134946
  • Title: RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties
    Authors: Besalú Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, A. J.; Sancho-García, J.C.; Rodriguez-Mayorga, M. A.
    Journals Journal of Chemical Theory and Computation
    Volume: 19
    Pages: 6062 - 6069
    Date: 2023
    ISSN: 1549-9618
    DOI: http://dx.doi.org/10.1021/acs.jctc.3c00674
  • Title: SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
    Authors: Brémond, Eric; Pérez-Jiménez, A. J.; Sancho-García, J.C.; Adamo, Carlo
    Journals Journal of Chemical Physics
    Volume: 159
    Pages: 234104-1 - 234104-12
    Date: 2023
    ISSN: 0021-9606
    DOI: 10.1063/5.0174048
  • Title: Chiral Ligands Based on Binaphthyl Scaffolds for Pd-Catalyzed Enantioselective C-H Activation/Cycloaddition Reactions
    Authors: , González, J.M.; Ortuño, M. A.; , Vidal, X.; , Mascareñas, J.L.; , Gulías, M.
    Journals Journal of the American Chemical Society
    Volume: 144
    Pages: 21437 - 21442
    Date: 2022
    ISSN: 0002-7863
    DOI: http://dx.doi.org/10.1021/jacs.2c09479
  • Title: Establishing design strategies for emissive materials with an inverted singlet¿triplet energy gap (INVEST): a computational perspective on how symmetry rules the interplay between triplet harvesting and light emission
    Authors: Ricci, Gaetano; Sancho-García, J.C.; , Yoann Olivier
    Journals Journal of Materials Chemistry C
    Volume: 10
    Pages: 12680 - 12698
    Date: 2022
    ISSN: 2050-7526
    DOI: http://dx.doi.org/10.1039/D2TC02508F
RELEVANT PUBLISHED BOOKS
  • Title: La teoria del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportacion de nuevos aspectos sobre sus posibilidades y limitaciones
    Authors: Sancho-García, J.C.
    Editorial: Biblioteca Virtual Miguel de Cervantes (Universidad de Alicante)
    Date: 2004
    ISBN: 84-688-8031-0
  • Title: Nuevas expresiones para aproximar la energia de correlacion en atomos y moleculas
    Authors: Pérez-Jiménez, A. J.; , Moscardó Lloréns, federico
    Editorial: Generalitat Valenciana-Instituto de Cultura Juan Gil-Albert
    Date: 1999
    ISBN: 84-7784-338-4
  • Title: Research in Atomic Structure.
    Authors: , Fraga, S.; , Klobukowski, M.; , Muszynska, J.; San-Fabián, E.; , Saxena, K.M.S.; , Sordo, J.A.; , Sordo, T.L.
    Editorial: Springer-Verlag
    Date: 1993
    ISBN: 0-387-56237-0
    DOI: https://doi.org/10.1007/978-3-642-93532-9
RELEVANT PUBLISHED BOOK CHAPTERS
  • Book chapter title: Non-empirical quadratic-integrand double-hybrid (QIDH) functionals: Merging DFT and wavefunction methods through parameter-free expressions    
    Authors: Sancho-García, J.C.; Adamo, Carlo; , Brémond, E.; Pérez-Jiménez, A. J.
    Editorial: ELSEVIER, B.V.
    Pages: 87 - 119
    Date: 2023
    ISBN:
    Book title: Annual Reports in Computational Chemistry

    DOI: https://doi.org/10.1016/bs.arcc.2023.10.002
  • Book chapter title: Theoretical study of strained carbon-based nanobelts: structural, energetical, electronic, and magnetic properties of [n]cyclacenes
    Authors: , Moral, M.; , Pérez-Guardiola, A.; San-Fabián, E.; Pérez-Jiménez, A. J.; Sancho-García, J.C.
    Editorial: Wiley-Scrivener
    Pages: 165 - 180
    Date: 2017
    ISBN:
    Book title: Advanced Magnetic and Optical Materials

    DOI: 10.1002/9781119241966.CH6
  • Book chapter title: Electronic Properties and Transport in Finite-Size Two-Dimensional Carbons
    Authors: Sancho-García, J.C.; Pérez-Jiménez, A. J.
    Editorial: CRC Press
    Pages: 91 - 103
    Date: 2016
    ISBN:
    Book title: Graphene Science Handbook: Electrical and Optical Properties

    DOI: 10.1201/B19642-9
  • Book chapter title: Modeling Nanocontacts and nanowires with Molecular Dynamics
    Authors: Caturla M. J.; Chiappe, G; Louis, E.; San-Fabián, E.; Untiedt,C.; Sabater C.
    Editorial: Universitat d'Alacant
    Pages: 237 - 247
    Date: 2015
    ISBN:
    Book title: Recent Advances within the field of Materials Science in Spain
  • Book chapter title: The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions
    Authors: , Calbo, J.; , Ortí, E.; Sancho-García, J.C.; , Aragó, J.
    Editorial: Elsevier Science
    Pages: 37 - 102
    Date: 2015
    ISBN:
    Book title: Annual Reports in Computational Chemistry

    DOI: 10.1016/bs.arcc.2015.09.002
  • Book chapter title: Charge generation and transport in organic materials
    Authors: Sancho-García, J.C.
    Editorial: Woodhead Publishing
    Pages: 219 - 244
    Date: 2013
    ISBN:
    Book title: Handbook of organic materials for optical and optoelectronic devices

    DOI: 10.1533/9780857098764.2.219
  • Book chapter title: Trabajo de coordinación para la implementación del cuarto curso del Grado en Química
    Authors: Alcañiz-Monge, J.; , Bru, Roque; Cazorla-Amorós, D.; Chinchilla, R.; Feliu, J. M.; Fernández-Torres, M.J.; Gras, L.; Guijarro, D.; Illán-Gómez, M.J.; Juárez, M.; MOLTO BERENGUER, JULIA; Mora, J.; Ramón, D. J.; San-Fabián, E.; Silvestre-Albero, J.; Todolí, J.L.
    Editorial:
    Pages: 804 - 825
    Date: 2013
    ISBN:
    Book title: Producción científica y actividad de innovación docente
  • Book chapter title: Diseño de nuevos guiones de prácticas de química con actividades no presenciales en el Grado de Nutrición Humana y Dietética
    Authors: Sánchez-Sánchez, C.M.; Pérez-Jiménez, A. J.
    Editorial: UNIVERSIDAD DE ALICANTE
    Pages: 2394 - 2408
    Date: 2010
    ISBN:
    Book title: Nuevas Titulaciones y Cambio Universitario

    RUA: http://hdl.handle.net/10045/19881
  • Book chapter title: Molecular Electronics with Gaussian98/03
    Authors: Palacios, J. J.; Pérez-Jiménez, A. J.; , Louis, E.; San-Fabián, E.; , Vergés, J.A.; , García, Y.
    Editorial: World Scientific Publishing
    Pages: 1 - 46
    Date: 2005
    ISBN:
    Book title: Computational Chemistry: Reviews of Current Trends. Vol. 9

    DOI: http://dx.doi.org/10.1142/9789812701305_0001
  • Book chapter title: Description of pi-conjugation effects by means of torsional energy profiles
    Authors: Sancho-García, J.C.; Pérez-Jiménez, A. J.
    Editorial: Transworld Research Network
    Pages: 151 - 171
    Date: 2004
    ISBN:
    Book title: Recent Research Developments in Chemical Physics

    DOI: 10.1002/chin.200519282
RELEVANT CONFERENCE PAPERS
  • Title: Non-empirical double-hybrid density functionals applied to ground- and excited-state problems: the right answer for the right reason at the right cost?
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 20th International Conference on Density-Functional Theory and its Applications
    Event type: Internacional
    City of performance: Paris (FRANCIA)
    Date of performance: 24/08/2024
  • Title: Role of Computational Chemistry for accurately describing non-covalent interactions driving molecular materials and beyond
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Simposio "Un diálogo experimental-teórico sobre materiales moleculares"
    Event type: Internacional
    City of performance: Valencia (VALENCIA/ VALÈNCIA) (ESPAÑA)
    Date of performance: 10/11/2022
  • Title: Targeted Materials Design: Inverting Excited-States Energies to Boost Efficiency of Light-Emission Processes
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: CMS - Computer and Simulation Workshop
    Event type: Internacional
    City of performance: Aveiro (PORTUGAL)
    Date of performance: 24/03/2021
  • Title: Science and Society: Skills and prospects for employability
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 11th European Symposium on Computing Pi-Conjugated Compounds"
    Event type: Internacional
    City of performance: Zagreb (CROACIA)
    Date of performance: 30/01/2020
  • Title: Modern double-hybrid density functionals for DFT applications
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: XXXVIII Bienal Real Sociedad Española de Química
    Event type: Internacional
    City of performance: Donostia-San Sebastian (GUIPÚZCOA) (ESPAÑA)
    Date of performance: 26/05/2019
  • Title: Disclosing (poly)radicalism in SWCNT by modern DFT methods
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: Discussion meeting "Progress in Organic Optoelectronics" (3rd edition)
    Event type: Internacional
    City of performance: Malaga (MÁLAGA) (ESPAÑA)
    Date of performance: 13/12/2018
  • Title: Elucidating the (poly-)radical character of organic molecules by the Fermi-smearing finite-temperature DFT method
    Authors: Sancho-García, J.C.; , Pérez Jiménez, A.J.; , Casanova, D.; , Pérez-Guardiola, A.; , Sandoval-Salinas, M.E.
    Type of participation: Ponencia invitada
    Conference name: 8th European Symposium on Computing Pi-Conjugated Compounds
    Event type: Internacional
    City of performance: Nápoles (ITALIA)
    Date of performance: 18/01/2018
  • Title: Thermally Activated Delayed Fluorescence (TADF): Insights from Theory and Simulations at the Nanoscale
    Authors: Sancho-García, J.C.; , Muccioli, L.; , Olivier, Y.
    Type of participation: Ponencia invitada
    Conference name: Discussion meeting "Progress in Organic Optoelectronics" (2nd edition)
    Event type: Europeo
    City of performance: (ESPAÑA)
    Date of performance: 17/12/2017
  • Title: Benchmark and Application Studies of Double-Hybrid Density Functionals Based on the Adiabatic Connection Model
    Authors: Sancho-García, J.C.
    Type of participation: Ponencia invitada
    Conference name: 17th International Conference on Density-Functional Theory and its Applications
    Event type: Internacional
    City of performance: Tällberg (SUECIA)
    Date of performance: 21/08/2017
  • Title: Benchmark and application studies of double-hybrid density functionals based on the adiabatic connection model
    Authors: SANCHO GARCIA, JUAN CARLOS; , Savarese, M.; , Adamo, C.; , Brémond, E.; Pérez-Jiménez, A. J.
    Type of participation: Ponencia invitada
    Conference name: 17th International Conference on Density Functional Theory and its Applications
    Event type: Europeo
    City of performance: Tällberg (SUECIA)
    Date of performance: 21/08/2017