Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials
Master of Science in Engineering Physics
2021
L. Vanduyfhuys
Using advanced molecular simulations to estimate the free energy of binding of glycans into proteins
Using advanced molecular dynamics simulations to unravel the drug binding into membrane proteins
Towards accurate prediction of diffusivities with machine learning techniques: light olefin diffusion in aluminophosphates during MTO conversion
New hybrid force field/ab initio potentials based on importance sampling in classical density functional theory for adsorption in nanoporous materials
Machines learning MOFs: training time-lagged autoencoders to learn collective variables for accurate free energy surfaces and transition kinetics
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility
ISBN/ISSN:
Poster
Conference / event / venue
EuroMOF2019
Paris, France
Sunday, 27 October, 2019 to Wednesday, 30 October, 2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility
ISBN/ISSN:
Poster
Conference / event / venue
FlexMOF Symposium 2019
Dresden, Germany
Tuesday, 3 December, 2019 to Thursday, 5 December, 2019
From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties
Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes
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