Search Results - "García García, J. C."

Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting by Sanz-Rodrigo, J, Ricci, G, Olivier, Y, Sancho-García, J. C

“…The full harvesting of both singlet and triplet excitons can pave the way toward more efficient molecular light-emission mechanisms (i.e., TADF or thermally…”
Get full text

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods by Ricci, G., San‐Fabián, E., Olivier, Y., Sancho‐García, J. C.

“…We have investigated the origin of the S1‐T1 energy levels inversion for heptazine, and other N‐doped π‐conjugated hydrocarbons, leading thus to an unusually…”
Get full text

Something that matters by Sancho-García, J. C.

Get full text

On the shoulder of giants by Sancho-García, J. C.

Get full text

Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character by Moral, M, Muccioli, L, Son, W.-J, Olivier, Y, Sancho-García, J. C

“…New materials for OLED applications with low singlet–triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet…”
Get full text

Kinetic and hydrogen production analysis in the sequential valorization of a Populus clone by cold alkaline extraction and pyrolysis by Lozano-Calvo, S., Loaiza, J. M., García, J. C., Tapias, R., López, F.

“…This work employed a two-step biorefining process, consisting of a hemicellulose-rich liquor production through ultrasound-assisted cold alkaline extraction…”
Get full text

Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional by Rodríguez‐Mayorga, M., Besalú‐Sala, P., Pérez‐Jiménez, Á. J., Sancho‐García, J. C.

“…The effective calculation of static nonlinear optical properties requires a considerably high accuracy at a reasonable computational cost, to tackle…”
Get full text

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops by Van Raden, Jeff M, Leonhardt, Erik J, Zakharov, Lev N, Pérez-Guardiola, A, Pérez-Jiménez, A. J, Marshall, Checkers R, Brozek, Carl K, Sancho-García, J. C, Jasti, Ramesh

“…The scalable production of homogeneous, uniform carbon nanomaterials represents a key synthetic challenge for contemporary organic synthesis as nearly all…”
Get full text

Bilateral facial nerve palsy associated with COVID‐19 and Epstein–Barr virus co‐infection by Cabrera Muras, A., Carmona‐Abellán, M. M., Collía Fernández, A., Uterga Valiente, J. M., Antón Méndez, L., García‐Moncó, J. C.

“…COVID‐19 can occasionally be associated with cranial nerve involvement, but facial palsy, particularly if bilateral, is exceptional. We here report a patient…”
Get full text

Belatacept‐Based Immunosuppression in De Novo Liver Transplant Recipients: 1‐Year Experience From a Phase II Randomized Study by Klintmalm, G. B., Feng, S., Lake, J. R., Vargas, H. E., Wekerle, T., Agnes, S., Brown, K. A., Nashan, B., Rostaing, L., Meadows‐Shropshire, S., Agarwal, M., Harler, M. B., García‐Valdecasas, J.‐C.

“…This exploratory phase II study evaluated the safety and efficacy of belatacept in de novo adult liver transplant recipients. Patients were randomized (N =…”
Get full text

A review of thermochemical conversion of microalgae by Marcilla, A., Catalá, L., García-Quesada, J.C., Valdés, F.J., Hernández, M.R.

“…Microalgae are very effective microorganisms for CO2 capturing and a promising source of lipids for biodiesel as well as other interesting compounds. Many…”
Get full text

Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds by Moral, M, Navarro, A, Pérez-Jiménez, A. J, Sancho-García, J. C

“…We theoretically investigate here by means of DFT methods how the selective substitution in cyclic organic nanorings composed of pyrene units may promote…”
Get full text

Ultrasound-Assisted Cold Alkaline Extraction: Increasing Hemicellulose Extraction and Energy Production from Populus Wood by S. Lozano-Calvo, J. M. Loaiza, J. C. García, M. T. García, F. López

“…Alkaline pretreatments are considered highly effective for the separation of the different components of lignocellulosic biomass. However, cold alkaline…”
Get full text

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems by Sancho-García, J. C, Pérez-Jiménez, A. J, Savarese, M, Brémond, E, Adamo, C

“…We assess here the reliability of orbital optimization for modern double-hybrid density functionals such as the parameter-free PBE-QIDH model. We select for…”
Get full text

A bioinspired metal-organic approach to cross-linked functional 3D nanofibrous hydro- and aero-gels with effective mixture separation of nucleobases by molecular recognition by Vegas, V G, Beobide, G, Castillo, O, Reyes, E, Gómez-García, C J, Zamora, F, Amo-Ochoa, P

“…The direct reaction between Cu(CH3COO)2 and uracil-1-acetic acid in water gives rise to the formation of a hydrogel consisting of entangled nanometric ribbons…”
Get more information

Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules by Sancho-García, J. C, Moral, M, Pérez-Jiménez, A. J

“…We have studied the role played by cyclic topology on charge-transfer properties of recently synthesized π -conjugated molecules, namely the set of…”
Get full text

Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors by Moral, M, Pérez-Jiménez, A. J, Sancho-García, J. C

“…We discuss here the relationship between the structure of a set of halogenated and cyanated molecules containing the rubicene moiety and a set of relevant…”
Get full text

Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds by Di Meo, F, Trouillas, P, Adamo, C, Sancho-García, J C

“…The present work assesses some recently developed double-hybrid density functionals (B2π-PLYP, PBE0-DH, and PBE0-2) using linear-response Tamm-Dancoff…”
Get more information

Cold alkaline extraction of Elephant grass for optimal subsequent extraction of hemicelluloses and energy production by García, J. C., Alfaro, A., Loaiza, J. M., Lozano-Calvo, S., López, F.

“…There is growing scientific and industrial interest in obtaining useful substances by fractionating lignocellulosic biomass from non-food plant crops for use…”
Get full text

Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules by Reche-Tamayo, M, Moral, M, Pérez-Jiménez, A. J, Sancho-García, J. C

“…We investigate here, by applying dispersion-corrected theoretical methods, the energy stability of dimers formed by [n]­cycloparaphenylene molecules (n = 5, 6,…”
Get full text