1k citations · 4.6k across the 71 of their papers we have counts for
71 papers
Molecular Hessian matrices from a machine learning random forest regression algorithm
Giorgio Domenichini, Christoph Dellago
In this article we present a machine learning model to obtain fast and accurate estimates of the molecular Hessian matrix. In this model, based on a random forest, the second deriv…
Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange
Sebastian Falkner, Alessandro Coretti, Christoph Dellago
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simu…
Remembering the work of Phillip L. Geissler: A coda to his scientific trajectory
Gregory R. Bowman, Stephen J. Cox, Christoph Dellago +19
Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He dev…
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
P. Montero de Hijes, J. R. Espinosa, C. Vega +1
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Mole…
High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point
Alexander Gorfer, Christoph Dellago, Marcello Sega
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the…
White-noise fluctuation theorem for Langevin dynamics
Max Innerbichler, Andrei Militaru, Martin Frimmer +2
Fluctuation theorems based on time-reversal have provided remarkable insight into the non-equilibrium statistics of thermodynamic quantities like heat, work, and entropy production…