Christoph Jacob wins Hellmann Prize and accepts professorship

ADF developer Christoph Jacob was awarded with the Hellmann Prize for Theoretical Chemistry for young German-speaking theoretical chemists. Christoph was acknowlegded for his creative and innovative contributions to quantum chemistry of nanoscale molecules and molecular assemblies.

A lot of his development work in ADF is related to Frozen Density Embedding, or subsystem DFT, whereby large systems can be treated entirely at the quantum mechanics level. He and Johannes Neugebauer recently wrote a review on this topic: C. R. Jacob and J. Neugebauer, WIREs Comput Mol Sci. 4, 325-362 (2014).

Since October 1st, Christoph accepted a professorship in theoretical chemistry at the TU Braunschweig. SCM congratulates Professor Jacob and we look forward to continue our longstanding fruitful collaboration from his new location.

3FDE_Ubiquitin

3-FDE improves the density of the Ubiquitin protein by combining Molecular Fractionation with Conjugate Caps (MFCC) with Frozen Density Embedding (FDE): A. Goez, C. R. Jacob, and J. Neugebauer, Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities , J. Comput. Chem. 1040-1041, 347-359 (2014).