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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto2015_Trouillas_etal_Tetrahedron_final.pdf.jpg20-may-2015Optical properties of wine pigments: theoretical guidelines with new methodological perspectivesTrouillas, Patrick; Di Meo, Florent; Gierschner, Johannes; Linares, Mathieu; Sancho-Garcia, Juan-Carlos; Otyepka, Michal
Acceso abierto2015_Calbo_etal_JCTC_final.pdf.jpg2015Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals CorrectionsCalbo, Joaquín; Ortí Guillén, Enrique; Sancho-Garcia, Juan-Carlos; Aragó March, Juan
Acceso abierto2015_Wykes_etal_JCTC_final.pdf.jpg2015Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF MethodsWykes, Michael; Su, Neil Qiang; Xu, Xin; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_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
Acceso abierto2015_Bousquet_etal_TheorChemAcc_final.pdf.jpgene-2015Non-parametrized functionals with empirical dispersion corrections: A happy match?Bousquet, Diane; Brémond, Éric; Sancho-Garcia, Juan-Carlos; Ciofini, Ilaria; Adamo, Carlo
Acceso abierto2015_Sancho_etal_JChemPhys_final.pdf.jpg3-feb-2015Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Olivier, Yoann
Acceso abierto2015_Di-Meo_etal_JMolModel_final.pdf.jpgnov-2015Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenolsDi Meo, Florent; Bayach, Imène; Trouillas, Patrick; Sancho-Garcia, Juan-Carlos
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_Moral_etal_JCTC_final.pdf.jpg2015Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer CharacterMoral, Mónica; Muccioli, Luca; Son, W.-J.; Olivier, Yoann; 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; Sancho-Garcia, Juan-Carlos

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