Advancing Computational Approaches for Study and Design in Catalysis

Synergy between experimental and computational approaches to homogeneous photoredox catalysis.

In this Frontiers article, we highlight how state-of-the-art density functional theory calculations can contribute to the field of homogeneous photoredox catalysis. We discuss challenges in the fields and potential solutions to be found at the interface between theory and experiment. The exciting opportunities and insights that can arise through such an interdisciplinary approach are highlighted.

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Recent progress in the synthesis and characterization of metal-organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great versatility of MOFs creates a large chemical space, whose thorough experimental examination becomes practically impossible. Therefore, computational modeling is a key tool to support, rationalize, and guide experimenta...

Extending the Reach of Computational Approaches to Model Enzyme Catalysis

Computational Methods for Advancing Interfaces

A large number of computational problems and physical phenomena involve the motion of interfaces separating two or more regions. These can include problems in such areas as fluid mechanics, combustion, materials science, meteorology, and computer vision. In these problems, challenging issues often involve interfaces that change topology, form sharp corners and singularities, depend on delicate ...

passivity in waiting for godot and endgame: a psychoanalytic reading

this study intends to investigate samuel beckett’s waiting for godot and endgame under the lacanian psychoanalysis. it begins by explaining the most important concepts of lacanian psychoanalysis. the beckettian characters are studied regarding their state of unconscious, and not the state of consciousness as is common in most beckett studies. according to lacan, language plays the sole role in ...