Surprising results from our international academic-industry team: We have used our combined expertise in Quantum Monte-Carlo and Coupled Cluster Theory to describe the interactions between polarizable supramolecules to unprecedented accuracy. However, we still find substantial disagreements for some systems that
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
A great meeting just takes place at the National Graphene Institute in Manchester. We discuss the interaction of water in various phases, interfaces, and nano-confinement. Aside from impressive experimental analysis, Andrea Zen and I contributed to the theoretical understanding of
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
Our new composite electronic structure methods is published and has been selected as JCP editor’s pick: J. Chem. Phys. 2018, 148, 064104. B97-3c combines a well-established density functional evaluated in compact orbital expansions with correction potentials yielding excellent molecular and
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
Our chemical review on “Dispersion-corrected mean field electronic structure methods” published last year in the “Noncovalent interaction” special issue received a lot of attention. According to the google scholar database our article was cited over 100 times within one year
A new composite electronic structure method has been proposed in my recent PCCP communication: The HSE-3c density functional based method combines the excellent results of PBEh-3c with the numerical robust screened exchange treatment based on the Henderson-Janesko-Scuseria exchange hole model.
J. Chem. Phys. has highlighted our article “Benchmarking DFT and Semiempirical Methods on Structures and Lattice Energies for Ten Ice Polymorphs” as most innovative and influential in the field of chemical physics 2015 (JCP Editors’ Choice for 2015). That means
The perspective Low-cost quantum chemical methods for noncovalent interactions is open access via the ACS AuthorChoice.