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This Perspective aims at providing a road map to computational heterogeneous photocatalysis highlighting the knowledge needed to boost the design of efficient photocatalysts. A plausible computational framework is suggested focusing on static and dynamic properties of the relevant excited states as well of the involved chemistry for the reactions of interest. This road map calls for explicitly exploring the nature of the charge carriers, the excited-state potential energy surface, and its time evolution. Excited-state descriptors are introduced to locate and characterize the electrons and holes generated upon excitation. Nonadiabatic molecular dynamics simulations are proposed as a convenient tool to describe the time evolution of the photogenerated species and their propagation through the crystalline structure of photoactive material, ultimately providing information about the charge carrier lifetime. Finally, it is claimed that a detailed understanding of the mechanisms of heterogeneously photocatalyzed reactions demands the analysis of the excited-state potential energy surface.

Kinetic rate constants are evaluated computationally for the spin-forbidden thermal relaxations of SCO complexes, unveiling their mechanism, and retrieving accurate TLIESST predictions.

El propósito del presente artículo es revisitar, desde otra perspectiva, la de la maternidad, el papel que dos de las temáticas centrales del Surrealismo, las mujeres y el amor, tuvieron en el movimiento. Para el Surrealismo, la maternidad, necesariamente opuesta al deseo, constituía una barrera para la liberación absoluta de las pasiones a la que confiaban el proyecto revolucionario. Desde el punto de vista femenino, la anulación del sujeto que suponía la maternidad era también la de sus deseos y, por tanto, una limitación para su desarrollo como artistas. Ironizando sobre las fórmulas anteriores y creando otras nuevas, la iconografía surrealista de la maternidad será ante todo la de una deconstrucción: la de la imagen que la presentaba como sinónimo de felicidad femenina., The aim of this article is to revise the role of women and love in surrealism from another perspective: that of motherhood. For the surrealists, motherhood, inevitably opposed to desire, was a barrier to the absolute liberation of the passions, a liberation on which they relied in their revolutionary project. From the feminine point of view, the annulment of the subject that motherhood entailed was also an annulment of her desires and so a limitation for the development of artists. While ironizing on previous iconographies and establishing new formulas, the surrealist iconography of motherhood will be, above all, that of a deconstruction: that of the image presenting the mother as a synonym of female happiness.

MXenes compounds, a recently discovered family of 2D materials, have been found to become semiconductors and photoactive when their pristine surfaces are functionalized with an electronegative termination. MXenes may present...

The O(1s) and C(1s) XPS core-level binding energies. BEs, have been studied as a function of the C–O internuclear distance for a large range of distances. The BE(r) for both BEs show considerable variation over the distances studied which is, however, different for the O(1s) and C(1s) BEs. The origin of the dependence on C–O distance is established and shown to involve more than the electric field generated because of the charge separation within CO being C+q and O−q . Furthermore, the BE(r) is shown to be different for Hartree–Fock and correlated wavefunctions indicating that the BE(r) can provide evidence of how electron correlation modifies the valence charge distribution. The difference between the O(1s) and C(1s) BEs is examined and it is proposed that this difference can be used as a measure of the accuracy of theoretically predicted BEs. It is believed that the features found for CO may be representative for the BE variations with geometry for other systems; an effect that has been mostly overlooked.