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Charting the Lattice Thermal Conductivities of I-III-VI<inf>2</inf>Chalcopyrite Semiconductors
ArticleAbstract: Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materialsPalabras claves:Autores:Grau-Crespo R., Márquez A.M., Plata J.J., Sanz J.F., Víctor PosliguaFuentes:scopusBand Structures of Periodic Porphyrin Nanostructures
ArticleAbstract: Recent progress in the synthesis of π-conjugated porphyrin arrays of different shapes and dimensionaPalabras claves:Autores:Anderson H., Aziz A., Grau-Crespo R., Haver R., Peeks M., Víctor PosliguaFuentes:scopusEmerging properties from mechanical tethering within a post-synthetically functionalised catenane scaffold
ArticleAbstract: Maintaining close spatial proximity of functional moieties within molecular systems can result in faPalabras claves:Autores:Fuchter M.J., Greenfield J.L., Hoyas Pérez N., Jelfs K.E., Kuimova M.K., Lewis J.E.M., Sherin P.S., Víctor PosliguaFuentes:scopusEngineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks
ArticleAbstract: Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface arePalabras claves:artificial photosynthesis, Chlorin, density functional theory simulations, Metal-organic frameworks, photocatalysis, Porphyrin, time-dependent DFT simulationsAutores:Aziz A., Grau-Crespo R., Hamad S., Otero R.C., Pandya D., Rivera M., Víctor PosliguaFuentes:scopusNon-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system
ArticleAbstract: Based on the exact solutions for a non-Born-Oppenheimer (nBO) Hooke-Coulomb model for a four-particlPalabras claves:Molecular structure, Non-Born-Oppenheimer, one-particle densityAutores:Eduardo V. Ludeña, Marcos Becerra, Víctor PosliguaFuentes:scopusOperando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon
ArticleAbstract: The carbon-carbon coupling via electrochemical reduction of carbon dioxide represents the biggest chPalabras claves:Autores:Ampelli C., Arrigo R., Centi G., Cibin G., Garai D., Genovese C., Gianolio D., Gibson E.K., Grau-Crespo R., Held G., Krick Calderon S., Perathoner S., Schuster M.E., Solokha V., Velasco-Velez J.J., Víctor Posligua, Wells P.P.Fuentes:scopusOrientational self-sorting in cuboctahedral Pd cages
ArticleAbstract: Cuboctahedral coordination cages of the general formula [Pd12L24]24+ (L = low-symmetry ligand) werePalabras claves:Autores:Baksi A., Clever G.H., Fadaei-Tirani F., Jelfs K.E., Li R.J., Marcus A., Sanchez N., Severin K., Tarzia A., Víctor PosliguaFuentes:scopusInto the Unknown: How Computation Can Help Explore Uncharted Material Space
ReviewAbstract: Novel functional materials are urgently needed to help combat the major global challenges facing humPalabras claves:Autores:Jelfs K.E., Mroz A.M., Tarzia A., Víctor Posligua, Wolpert E.H.Fuentes:scopusThe closed-edge structure of graphite and the effect of electrostatic charging
ArticleAbstract: The properties of graphite, and of few-layer graphene, can be strongly influenced by the edge structPalabras claves:Autores:César H. Zambrano, Grau-Crespo R., Harris P.J.F., Joana Bustamante, Víctor PosliguaFuentes:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopus