The physical description of all materials is rooted in quantum mechanics, which describes
how atoms bond and electrons interact at a fundamental level. Although these quantum …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

We show that the light-matter interaction in monolayer WSe 2 is strongly enhanced when the
incoming electromagnetic wave is in resonance with the energy of the exciton states of …

Employing the random phase approximation we investigate the binding energy and Van der
Waals (vdW) interlayer spacing between the two layers of bilayer transition metal …

Abstract A two-dimensional (2D) Weyl semimetal, akin to a spinful variant of graphene,
represents a topological matter characterized by Weyl fermion-like quasiparticles in low …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Enzymatic haem and non-haem high-valent iron–oxo species are known to activate strong C–
H bonds, yet duplicating this reactivity in a synthetic system remains a formidable challenge …

A Weyl semimetal is a new state of matter that hosts Weyl fermions as emergent
quasiparticles. The Weyl fermions correspond to isolated points of bulk band degeneracy …

Photocatalytic approaches in the visible region show promising potential in photocatalytic
water splitting and water treatment to boost water purification efficiency. For this reason …

Molybdenum disulfide, MoS 2, has recently gained considerable attention as a layered
material where neighboring layers are only weakly interacting and can easily slide against …