86 citations · 123 across the 4 of their papers we have counts for
4 papers
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan +1
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site pot…
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan +2
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmet…
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
Jan Kessler, Hossam Elgabarty, Thomas Spura +4
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conj…
On the role of interfacial hydrogen bonds in "on-water" catalysis
Kristof Karhan, Rustam Z. Khaliullin, Thomas D. Kühne
Numerous experiments have demonstrated that many classes of organic reactions exhibit increased reaction rates when performed in heterogeneous water emulsions. Despite enormous pra…