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5 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…
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…
Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
Félix Mouhat, François-Xavier Coudert
While the Born elastic stability criteria are well-known for cubic crystals, there is some confusion in the literature about the form it should take for lower symmetry crystal clas…
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework re…