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
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.
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 joint London-Vienna collaboration employs some of the world’s largest supercomputer to nail down the water-graphene interaction indicating a mild hydrophilicity. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted
Computer simulations are at the core of our research. Thus, we are excited to receive an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award 2019. This gives us access to some of the most powerful U.S. supercomputers
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
The stability of so-called two-dimensional (2D) ice is re-evaluated. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments has been questioned and the stability of