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Now showing items 101-105 of 105
Symmetry-breaking and topology in correlated and amorphous matter
(2023-12-22)
En esta Tesis, hemos utilizado las simetrías y la topología para clasificar distintas fases y las transiciones entre ellas en tres sistemas diferentes. En el primer capítulo, hemos estudiado el estado de onda de densidad ...
Two aspects of electron correlation: multireference diagnostics and london dispersion interactions
(2023-11-23)
Electron correlation arises from the instantaneous interactions among electrons in atoms ormolecules. Its ubiquitous nature beyond any one-electron system and its essential role in characterizingelectronic structure render ...
Reducing the carbon footprint of polyurethanes by chemical and biological depolymerization: Fact or fiction?
(Elsevier, 2023-06)
Polyurethanes (PUs) are one of the most widely employed classes of polymers, with a continuously increasing production demand that is expected to reach around 21 million tons in 2022. Due to the simple polymerization process ...
The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis
(Wiley, 2023-07)
The quest for enhanced electrocatalysts can be boosted by descriptor-based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute-force routines that comb ...
One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis
(Wiley, 2023-08)
The unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two-electron redox reaction of the ...