23 citations · 23 across the 2 of their papers we have counts for
3 papers
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…
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat +3
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{ø}ller-Plesset (MP2) perturbation theory fo…