79 citations · 105 across the 5 of their papers we have counts for
5 papers
Temperature response of the polarizable SWM4-NDP water model
Roman Shevchuk, Francesco Rao
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizabili…
The quest for self-consistency in hydrogen-bond definitions
Diego Prada-Gracia, Roman Shevchuk, Francesco Rao
In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, he…
Towards a microscopic description of the free-energy landscape of water
Diego Prada-Gracia, Roman Shevchuk, Peter Hamm +1
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-netwo…
Microsecond long atomistic simulation of supercooled water
Roman Shevchuk, Francesco Rao
Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate…
Water structure-forming capabilities are temperature shifted for different models
Roman Shevchuk, Diego Prada-Gracia, Francesco Rao
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct tempera…