This review covers the surface chemistry of porphyrins, phthalocyanines, their metal
complexes, and related compounds, with particular focus on chemical reactions at …

Due to the depletion of petroleum and the recent shale gas revolution, the drop** of the
price for light alkanes makes alkanes an attractive feedstock for the production of light …

Six recently developed exchange functionals for pairing with two different versions of van
der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using …

Conjugated microporous polymers (CMPs) are a prospective class of porous materials that
are promising in a wide variety of applications due to their outstanding physical and …

Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-
structure methods that are able to capture both covalent and noncovalent interactions in a …

The theoretical description of sparse matter attracts much interest, in particular for those
ground-state properties that can be described by density functional theory. One proposed …

Adsorbed molecules can modulate the behavior of magnesium (Mg) and Mg alloy in
biomedical applications. The interaction regularity and mechanism of biomolecules (such as …

In biomineralization, inorganic materials are formed with remarkable control of the shape
and morphology. Chirality, as present in the biomolecular world, is therefore also common …

A density functional theory study of a cobalt (II) octaethylporphyrin (CoOEP) monolayer on
Au (111) and HOPG (0001) surfaces was performed under periodic boundary conditions …

Organic coatings are the most widely employed approach for the promotion of corrosion
resistance of magnesium (Mg) alloys. Unfortunately, traditional organic coatings are weakly …