92 citations · 196 across the 9 of their papers we have counts for
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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…
Double-hybrid density-functional theory applied to molecular crystals
Kamal Sharkas, Julien Toulouse, Lorenzo Maschio +1
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-…