Unraveling zeolite-catalyzed methanol conversion by computational spectroscopy and first principle chemical kinetics Read more about Unraveling zeolite-catalyzed methanol conversion by computational spectroscopy and first principle chemical kinetics
Towards a reliable quantum mechanical description of excited states in open-shell transition metal complexes Read more about Towards a reliable quantum mechanical description of excited states in open-shell transition metal complexes
A molecular dynamics approach to electron-phonon coupling in photovoltaic perovskites Read more about A molecular dynamics approach to electron-phonon coupling in photovoltaic perovskites
Computational and experimental characterization of structural properties in nanoporous materials using optical absorption spectroscopy Read more about Computational and experimental characterization of structural properties in nanoporous materials using optical absorption spectroscopy
Development of a semi-analytic thermodynamic model for the grand canonical potential of flexible MOFs Read more about Development of a semi-analytic thermodynamic model for the grand canonical potential of flexible MOFs
Structural characterization of solvents confined in zeolites Read more about Structural characterization of solvents confined in zeolites
Benchmarking systematic methods to identify appropriate collective variables in flexible metal-organic frameworks Read more about Benchmarking systematic methods to identify appropriate collective variables in flexible metal-organic frameworks
Mechanical (in)stability at increased temperature: why do nanopores breathe? Read more about Mechanical (in)stability at increased temperature: why do nanopores breathe?
Investigating the impact of localized defects on the thermal and mechanical properties of ZIF-8 Read more about Investigating the impact of localized defects on the thermal and mechanical properties of ZIF-8
Designing the next-generation fuel cells through the computational modelling of the thermal and mechanical properties of guest-loaded covalent organic frameworks Read more about Designing the next-generation fuel cells through the computational modelling of the thermal and mechanical properties of guest-loaded covalent organic frameworks