Happy to have contributed to this years virtual ACS spring meeting. 1. Talk on Designing molecular materials: Academic developments versus industrial need. 2. Poster on Dispersion corrected meta-generalized gradient approximation for general chemical applications.
Teaming up with the Crystal developers: We have developed composite electronic structure methods that are seamlessly applicable to Metals, Oxides, Layered Materials, Hybrid Inorganic Organic Materials, as well as Molecular Crystals and Biological Materials.The range of applicability compared to our
Great time in Vienna!Though arriving a few days late, I really enjoyed my time at the 32nd European Crystallographic Meeting in Vienna. Great venue, not necessarily healthy but delicious food, and quite divers scientific program. Happy to have contributed to
I’m happy that our annual review article on “Advances in Density-Functional Calculations for Materials Modeling” is finally online: Annu. Rev. Mater. Res. 2019, 49, 1-30.Great joint effort of mostly young research fellows describing the recent advances in density functional (DF)
Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month. While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for
Thanks everyone for putting together the summer school on Ab initio Modelling in Solid State Chemistry. The school was a great success and I am happy to have contributed a lecture on “Van der Waals interactions in the DFT framework”
Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable
Our recent work on “surprisingly affordable” quantum Monte-Carlo for molecular crystals has been published: Proc. Natl. Acad. Sci. U.S.A, 2018, 115, 1724. PNAS Significance statement: “Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost
A collaborative study with my colleagues from Turin University just appeared online at the Journal of Chemical Theory and Computation. In the article “Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals”
The ChemistryOpen review article on “Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources” has been highlighted by Computational Chemistry Highlights. The article describes the problems in utilizing
