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.
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
We just kicked off the Marvel Mini-series on DFT, wavefunction methods, machine learning, and metals. I showed how quantum Monte-Carlo methods as well as modern density functional approximations both have their place in the design of molecular materials. Along the
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
Faraday Discussions on Methods and applications of crystal structure prediction took place in Cambridge, UK in July 2018. I presented our work on “Crystal structure prediction of flexible pharmaceutical-like molecules” [Faraday Discuss. 211, 275-296, 2018] and participated actively in the
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 article on “Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation” has been chosen as ACS Editors’ Choice. We show how different crystal packings in racemic and enentiopure crystals lead to different thermodynamic stabilities. This can possibly
I just introduced myself to the Thomas Young Center with a talk on “Organic crystal modeling: A hierarchy of quantum chemical methods”. [pdf of talk]
Our article “Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction” in the Topics of Current Chemistry book “Prediction and Calculation of Crystal Structures” has been downloaded over 1,000 times. Previously, it has been mentioned by the
