activity
20102026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 5.4k across the 14 of their papers we have counts for

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Showing 2013Show all

2 papers · 1 filter

physics.chem-ph2013★ 76 cited

Recent achievements in ab initio modelling of liquid water

Rustam Z. Khaliullin, Thomas D. Kühne

The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties an…

physics.chem-ph2013★ 222 cited

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Thomas D. Kühne, Rustam Z. Khaliullin

Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense de…