4.6k citations · 6.9k across the 19 of their papers we have counts for
4 papers · 1 filter
Understanding the role of ions and water molecules in the NaCl dissolution process
Jiří Klimeš, David R. Bowler, Angelos Michaelides
The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive d…
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiří Klimeš, Angelos Michaelides
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate descript…
The role of van der Waals forces in water adsorption on metals
Javier Carrasco, Jiří Klimeš, Angelos Michaelides
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the sys…