During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

Quantum mechanics/molecular mechanics (QM/MM) methods are presently a well‐
established alternative for the study of enzymatic reaction mechanisms. They enable the …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

Combining monolayers of different two-dimensional semiconductors into heterostructures
creates new phenomena and device possibilities. Understanding and exploiting these …

We used first-principles calculations to investigate the electrical and optical properties of
CsGeX3 (X= Cl, Br, and I) compounds. These materials present rich and unique physical …

We introduce a computational framework that is able to describe general many-body coarse-
grained (CG) interactions of molecules and use it to model the free energy surface of …

Hypothesis Silanol groups at the silica–water interface determine not only the surface
charge, but also have an important role in the binding of ions and biomolecules. As the pH is …

Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …

Ab initio density functional theory calculations of the relative stability of the anatase and
rutile polymorphs of TiO 2 were carried out using all-electron atomic orbitals methods with …