1.5k citations · 2k across the 4 of their papers we have counts for
4 papers
Simulation of Atomic Layer Deposition with a Quantum Computer
Evgeny Plekhanov, Georgia Prokopiou, Michal Krompiec +4
In this work, we present the study of an atomic layer deposition (ALD) of zirconium by means of a quantum computation on an emulator representing the features of an architecture ba…
Molecular Simulation of a Zn-Triazamacrocyle Metal-Organic Frameworks Family with Extraframework Anions
Marta De Toni, François-Xavier Coudert, Selvarengan Paranthaman +3
We report an investigation by means of adsorption experiments and molecular simulation of the behavior of a recently synthesized cationic metal-organic framework. We used a combina…
Liquid Metal-Organic Frameworks
Romain Gaillac, Pluton Pullumbi, Kevin A. Beyer +4
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and med…
ELATE: An open-source online application for analysis and visualization of elastic tensors
Romain Gaillac, Pluton Pullumbi, François-Xavier Coudert
We report on the implementation of a tool for the analysis of second-order elastic stiffness tensors, provided with both an open-source Python module and a standalone online applic…