Buscar "Investigación" por Autor Pérez-Jiménez, Ángel J.

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Embargado2018_Perez-Jimenez_etal_JChemPhys_final.pdf.jpg25-jul-2018Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH modelsPérez-Jiménez, Ángel J.; Brémond, Éric; Adamo, Carlo, et al
Embargado2018_Bremond_etal_JChemTheoryComput_final.pdf.jpg20-jun-2018Range-Separated Double-Hybrid Functional from Nonempirical ConstraintsBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al
Acceso restringido2018_Graham_etal_IntJQuantumChem_final.pdf.jpg15-jun-2018N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescenceGraham, Christina; Moral, Mónica; Muccioli, Luca, et al
Embargado2018_Reche-Tamayo_etal_ChemPhysLett_final.pdf.jpgabr-2018Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methodsReche Tamayo, Manuel; Pérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J., et al
Embargado2018_Perez-Guardiola_etal_PCCP_final.pdf.jpg8-feb-2018The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomersPérez-Guardiola, Andrés; Sandoval-Salinas, María Eugenia; Casanova, David, et al
Acceso abierto2017_Bremond_etal_JChemTheoryComput_revised.pdf.jpg4-oct-2017Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test CasesBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al
Acceso abierto2017_Sancho_etal_JComputChem_final.pdf.jpg30-jun-2017Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionalsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al
Acceso abierto2017_Sancho_etal_PhysChemChemPhys_final.pdf.jpg7-jun-2017Partnering dispersion corrections with modern parameter-free double-hybrid density functionalsSancho-Garcia, Juan-Carlos; Brémond, Éric; Savarese, Marika, et al
Acceso abierto2017_Perez-Guardiola_etal_MolSystDesEng_revised.pdf.jpg30-may-2017Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactionsPérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2017_Moral_etal_JPhysChemC_final.pdf.jpg19-ene-2017Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic SemiconductorsMoral, Mónica; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2016_Moral_etal_JPhysChemC_rev.pdf.jpg7-sep-2016Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic NanoringsMoral, Mónica; Pérez-Guardiola, Andrés; San-Fabián, Emilio, et al
Acceso abierto2016_Reche_etal_JPhysChemC_rev.pdf.jpg7-sep-2016Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene MoleculesReche Tamayo, Manuel; Moral, Mónica; Pérez-Jiménez, Ángel J., et al
Acceso abierto2016_Sancho-Garcia_etal_JPhysChemC_final.pdf.jpg12-abr-2016Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene MoleculesSancho-Garcia, Juan-Carlos; Moral, Mónica; Pérez-Jiménez, Ángel J.
Acceso abierto2016_Bremond_etal_JChemPhys.pdf.jpg22-mar-2016Quadratic integrand double-hybrid made spin-component-scaledBrémond, Éric; Savarese, Marika; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2016_Sancho_etal_JPhysChemA_final.pdf.jpg22-feb-2016Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell SystemsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al
Acceso abierto2016_Bremond_etal_JCTC_rev.pdf.jpg5-ene-2016Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic MoleculesBrémond, Éric; Savarese, Marika; Su, Neil Qiang, et al
Acceso abierto2016_Sancho_etal_TheorChemAcc_rev.pdf.jpgene-2016Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting moleculesSancho-Garcia, Juan-Carlos; Adamo, Carlo; Pérez-Jiménez, Ángel J.
Acceso abierto2015_Perez_Sancho_ChemPhys_final.pdf.jpg28-sep-2015Extracting dimer structures from simulations of organic-based materials using QM/MM methodsPérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Wykes_etal_JChemPhys_final.pdf.jpg10-jun-2015The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?Wykes, Michael; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al
Acceso abierto2015_Climent_etal_ChemPhysChem_final.pdf.jpg18-may-2015Intra- 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