Listar QFA_Articles por tipo de documento "info:eu-repo/semantics/book"
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Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach
American Chemical Society (2018-08)Very recently, we have analyzed the nature of chemical interactions in a wide variety of molecules and materials using the chemical pressure (CP) approach. We have shown how this newly developed formalism can be used to ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Water-Soluble Mo3S4 Clusters Bearing Hydroxypropyl Diphosphine Ligands: Synthesis, Crystal Structure, Aqueous Speciation, and Kinetics of Substitution Reactionss
Elsevier (2012-06)The [Mo3S4Cl3(dhprpe)3]+ (1+) cluster cation has been prepared by reaction between Mo3S4Cl4(PPh3)3 (solvent)2 and the water-soluble 1,2-bis(bis(hydroxypropyl)phosphino)ethane (dhprpe, L) ligand. The crystal structure of ...