Ab initio berekening van NMR spectra als karakterisatiemethode in metaaluitgewisselde zeolieten Read more about Ab initio berekening van NMR spectra als karakterisatiemethode in metaaluitgewisselde zeolieten
Accurate simulation of absorption spectra of acenes and metal-functionalized molecules using advanced electronic structure methods Read more about Accurate simulation of absorption spectra of acenes and metal-functionalized molecules using advanced electronic structure methods
Towards the most accurate electronic description of the metal- π organic linker bond within the density matrix renormalization group framework Read more about Towards the most accurate electronic description of the metal- π organic linker bond within the density matrix renormalization group framework
Reactivity in MOFs: chemical concepts at work at the border between solids and molecules Read more about Reactivity in MOFs: chemical concepts at work at the border between solids and molecules
Magnetism in 1 or 3 dimensions: Magnetic MOFs Read more about Magnetism in 1 or 3 dimensions: Magnetic MOFs
Non-bonded forcefields from a density-based energy decomposition analysis: application to POSiSil materials Read more about Non-bonded forcefields from a density-based energy decomposition analysis: application to POSiSil materials
Derivation of coarse-grained models for large-scale simulations of flexible materials Read more about Derivation of coarse-grained models for large-scale simulations of flexible materials
Entropy of the solid state: study of porous materials with phonon and molecular dynamics calculations Read more about Entropy of the solid state: study of porous materials with phonon and molecular dynamics calculations
Invloed van flexibiliteit op de adsorptie-isothermen van methanol en methanol-water mengels in nanoporeuze materialen Read more about Invloed van flexibiliteit op de adsorptie-isothermen van methanol en methanol-water mengels in nanoporeuze materialen