Current filters:
Start a new search

Add filters:

Use filters to refine the search results.

Results 1-10 of 46.
Item hits:
AccessPreviewIssue DateTitleAuthor(s)
Open access2017_Moral_etal_JPhysChemC_final.pdf.jpg19-Jan-2017Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic SemiconductorsMoral, Mónica; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Open access2018_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; San-Fabián, Emilio; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Open access2016_Sancho_etal_TheorChemAcc_rev.pdf.jpgJan-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.
Open access2017_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; Brémond, Éric; Adamo, Carlo
Open access2016_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.; Sancho-Garcia, Juan-Carlos
Open access2015_Bremond_etal_JPCL_final.pdf.jpg2015Systematic Improvement of Density Functionals through Parameter-Free Hybridization SchemesBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
Open access2016_Bremond_etal_JChemPhys.pdf.jpg22-Mar-2016Quadratic integrand double-hybrid made spin-component-scaledBrémond, Éric; Savarese, Marika; Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Adamo, Carlo
Open access2018_Reche-Tamayo_etal_ChemPhysLett_final.pdf.jpgApr-2018Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methodsReche Tamayo, Manuel; Pérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Open access2016_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; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Open access2016_Bremond_etal_JCTC_rev.pdf.jpg5-Jan-2016Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic MoleculesBrémond, Éric; Savarese, Marika; Su, Neil Qiang; Pérez-Jiménez, Ángel J.; Xu, Xin; Sancho-Garcia, Juan-Carlos; Adamo, Carlo