cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …

The oxidative addition (OA) of organic electrophiles to Pd (0) is a fundamental step in
organopalladium chemistry and plays a key role in palladium-catalyzed cross-coupling …

The kinetic stability of any material in water relies on the presence of surface weak spots
responsible for chemical weathering by hydrolysis. Being able to identify the atomistic nature …

In this review we present the techniques of ab initio molecular dynamics simulation
improved to its current stage where the analysis of existing processes and the prediction of …

Recent years have seen tremendous effort in the development of approaches with which to
obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the …

The intrinsic dynamics of macromolecules is an essential property to relate the structure of
biomolecular systems with their function in the cell. In the field of ligand-receptor recognition …

This article describes a detailed comparison of the organometallic chemistry of high-valent
nickel and palladium model complexes supported by tris (pyrazolyl) borate and …

The platinum (IV) hydroxide and methoxide complexes fac-(dppbz) PtMe3 (OR)(dppbz= o-
bis (diphenylphosphino) benzene; R= H (1), CH3 (2)) have been prepared and …