303 citations · 868 across the 25 of their papers we have counts for
25 papers
In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys
Ángel Díaz Carral, Simon Gravelle, Maria Fyta
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is give…
Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation
Adwait V. Datar, Maria Fyta, Umberto Marini Bettolo Marconi +1
We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or…
Carbon-based nanostructured composite films: elastic, mechanical and optoelectronic properties derived from computer simulations
Maria Fyta, Christos Mathioudakis, Ioannis N. Remediakis +1
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon m…
Ionic force field optimization based on single-ion and ion-pair solvation properties
Maria Fyta, Immanuel Kalcher, Joachim Dzubiella +2
Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and…
Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond
Takeo Hoshi, Toshiaki Iitaka, Maria Fyta
Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directl…
Quantized biopolymer translocation through nanopores: departure from simple scaling
Simone Melchionna, Massimo Bernaschi, Maria Fyta +2
We discuss multiscale simulations of long biopolymer translocation through wide nanopores that can accommodate multiple polymer strands. The simulations provide clear evidence of f…