Applications in computational organic and inorganic chemistry (computational chemistry) Development of new quantum-chemical methods, in particular in the field of density functional theory (e.g. double-hybrid density functionals) The accurate treatment of London-dispersion effects (van-der-Waals forces) in noncovalently bound systems and in general thermochemical problems The development of thermochemical benchmarks to evaluate quantum-chemical methods (QM method evaluation, thermoch (... more)

From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs. Journal of Physical Chemistry C. 120. 2016 On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals. Journal of Computational Chemistry. 37. 2016 Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism. Molecular Simulation. 42. 2016 A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers. Proceedings of the National Academy of Sciences of the United States of America. 112. 2015 Accurate Reaction Barrier Heights of Pericyclic Reactions: Surprisingly Large Deviations for the CBS-QB3 Composite Method and Their Consequences in DFT Benchmark Studies. Journal of Computational Chemistry. 36. 2015 Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase. Physical Chemistry Chemical Physics. 17. 2015 Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions. Journal of Physical Chemistry Letters. 6. 2015