A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Conspectus The understanding of adsorption and reactions of (large) organic molecules at
metal surfaces plays an increasingly important role in modern surface science and …

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly
supplementing the strongly constrained and appropriately normed (SCAN) meta …

Effective activation of CO2 is a prerequisite for efficient utilization of CO2 in organic
synthesis. Precisely controlling the interfacial events of solids shows potential for activation …

Molecular chemisorption at a metal surface is a key step for many processes, such as
catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density …

Understanding the effect of metal particle size on the reactions during hydrodeoxygenation
of phenolics is of great importance for rational design of a catalyst for selective control of a …

Aluminum alloys with magnesium are broadly applied as structural materials for their high
ductility and remarkable corrosion resistance. As the strongest alloys of this system have low …

Recently, a newly fabricated two-dimensional layer structured material so-called
phosphorene is receiving great research interests due to its peculiar physical properties. So …

Highly efficient hydrogenation of substrates with strong absorption on metals at low
temperatures is a long-term pursuit. However, due to the scaling relationship of high binding …

Selectively catalytic hydrogenation of various quinolines in the presence of other reducible
groups into the 1, 2, 3, 4-tetrahydroquinoline compounds under mild conditions is a …