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 …

Since its inception, chemistry has been predominated by the use of temperature to generate
or change materials, but applications of pressure of more than a few tens of atmospheres for …

Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …

We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …

We investigated the termination dependence of structural stability and electronic states of
the representative (110),(001),(100), and (101) surfaces of tetragonal CH3NH3PbI3 …

The nonlocal van der Waals (NL-vdW) functionals [M. Dion, Phys. Rev. Lett. 92, 246401
(2004) PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401] are being applied more and …

Ni-containing porous aluminosilicates are promising heterogeneous catalysts for
oligomerization of ethene, but little is known about the catalytic cycle. In addition, it remains …

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 …

Herein is presented a rare example of salt/cocrystal polymorphism involving the adduct
between ethionamide (ETH) and salicylic acid (SAL). Both the salt and cocrystal forms have …

Based on extensive first-principles calculations, we explore the thickness-dependent
effective dielectric constant and slab polarizability of few-layer black phosphorene. We find …