169 citations · 347 across the 4 of their papers we have counts for
4 papers
Failure to Reproduce the Results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses''
François-Xavier Coudert
We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to…
MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials
Sobhit Singh, Logan Lang, Viviana Dovale-Farelo +4
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix () obtained from any ab-initio…
Defects in metal-organic frameworks: a compromise between adsorption and stability?
Aaron W. Thornton, Ravichandar Babarao, Aman Jain +2
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption…
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…