51 citations · 102 across the 3 of their papers we have counts for
3 papers
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation…
Improved general-purpose five-point model for water: TIP5P/2018
Yuriy Khalak, Bjoern Baumeier, Mikko Karttunen
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in t…
Non-conformal coarse-grained potentials for water
Tonalli Rodríguez-López, Yuriy Khalak, Mikko Karttunen
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-…