Browsing by Author "Vanpoucke, Danny"

A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: A mechanistic study towards AlN-based ceramics

Can europium atoms form luminescent centres in diamond: A combined theoretical-experimental study

Computational chemistry experiment possibilities

Doping diamond with luminescent centres: the lectronic structure of Ge and Eu defect-complexes

Experimental and theoretical study on the effect of methane concentration on the properties of heavily boron-doped single crystal diamond layers

Influence of diamond crystal orientrtion on the interaction with biological matter

Influence of methane concentration on morphology and electrical properties of highly boron-doped single crystal diamond layers

Investigation of structural, lectronic and magnetic properties of breathing metal-organic framework MIL-47 (Mn): a first principles approach

Luminescent centres in diamond: Ge & Eu defect-complexes

Mechanochemical synthesis of nanostructured metal nitrides, carbonnitrides and carbon nitride: a combined theoretical and experimental study

Partitioning the vibrational spectrum: Fingerprinting defects in solids

Predicting partial atomic charges in siliceous zeolites

Revisiting the neutral C-vacancy in diamond: Localization of electrons in DFT

Revisiting the neutral C-vanacancy in diamond: Localization of electrons through DFT+U

Synthesis characterization and thermodynamic stability of nanostructured e-iron carbonitride powder prepared by a solid-state mechanochemical route

The devil in the details: lessons from Li6PS5X for robust high-throughput workflows