92 citations · 196 across the 9 of their papers we have counts for
9 papers
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
Jacques K. Desmarais, Jefferson Maul, Bartolomeo Civalleri +3
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At…
Tunable Fluorescein-Encapsulated Zeolitic Imidazolate Framework-8 Nanoparticles for Solid-State Lighting
Tao Xiong, Yang Zhang, Lorenzo Donà +6
A series of fluorescein-encapsulated zeolitic imidazolate framework-8 (fluorescein@ZIF-8) luminescent nanoparticles with a scalable guest loading has been fabricated and characteri…
Defects in ZIF-8 crystallization and their impact on mechanical properties
Annika F. Möslein, Lorenzo Donà, Bartolomeo Civalleri +1
The growth process of metal-organic frameworks (MOFs) defines their properties for functional applications. However, it is very plausible that defects may occur during the crystall…
Impact of pressure and temperature on the broadband dielectric response of the HKUST-1 metal-organic framework
Arun S. Babal, Lorenzo Donà, Matthew R. Ryder +8
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarizat…
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Asmus Ougaard Doh, Daniele Selli, Gianluca Fazio +4
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct de…
Dielectric Properties of Metal-Organic Frameworks Probed via Synchrotron Infrared Reflectivity
Matthew R. Ryder, Zhixin Zeng, Yueting Sun +9
We present the frequency-dependant (dynamic) dielectric response of a group of topical polycrystalline zeolitic imidazolate-based metal-organic framework (MOF) materials in the ext…