66 citations · 76 across the 4 of their papers we have counts for
4 papers
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
Matheus Jacobs, Karen Fidanyan, Mariana Rossi +1
Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of dif…
Ab initio study of water dissociation on a charged Pd(111) surface
Karen Fidanyan, Guoyuan Liu, Mariana Rossi
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In th…
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Karen Fidanyan, Ikutaro Hamada, Mariana Rossi
The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been…