Phys. Rev. B.: Joint publication RESOLV members Prof. W. Sander and Prof. K. Morgenstern.

They introduce inelastic electron tunneling spectroscopy to distinguish between the weak and strong electronic coupling of a bistable molecule to a metal electrode. Ab initio electronic structure calculations demonstrate that the electronic coupling strength is related to the hybridization of molecular…

Sci. Adv.: Two RESOLV groups, led by Prof. Havenith and Prof. Marx, published their results about supercritical water. When exposed to high temperatures and pressure, water enters a state in which liquid and gas can no longer be distinguished. For a long time, there has been controversy about how this looks like on a molecular level.

JACS: Three RESOLV research groups, led by Prof. Huber, Prof. List, and Prof. Merten, combined their expertise to reveal the first highly enantioselective example of Asymmetric Counteranion-Directed Halogen Bonding Catalysis.

Adv. Sci: Joint publication RESOLV members Prof. P. Petersen and Prof. S. Kruss. Hyperspectral imaging captures both spectral and spatial information from a sample but is intrinsically slow. The near infrared (NIR, > 800 nm) is advantageous for imaging applications because it falls into the tissue transparency window and also contains vibrational overtone and combination modes useful for molecular…

Science: Together with his team RESOLV scientist Prof. M. Hansmann developed a new reagent that can be used to insert a carbon atom into organic molecules to create three-dimensional structures.

Angew. Chem. Int. Ed.: Two RESOLV research groups, led by Prof. Hansmann and Prof. Kasanmascheff, published their findings on a new class of diradicals.

JACS: Two RESOLV research groups, led by Dr. J. Cornella and Prof. F. Neese, published new findings on the excited state dynamics of N,C,N-Pincer Bismuthinidene and the mechanism of oxidative addition into aryl iodides.

J. Phys. Chem. C.: Joint publication RESOLV members Prof. U. Bovensiepen and Prof. K. Morgenstern. Analysis of electron transfer dynamics across heterogeneous interfaces in real time is important for the fundamental understanding of the involved microscopic processes, which are relevant in energy conversion applications. Our goal is to analyze the elementary steps at an alkali-metal interface in…

J. Chem. Theory Comput.: Joint publication RESOLV members Prof. D. Marx and Prof. J. Behler. Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for identifying the most important structures have been proposed. Here,…

Angew. Chem. Int. Ed.: Two RESOLV research groups, led by Prof. M. Kasanmascheff and Prof. T. Happe, published new findings on the properties of an iron-sulfur cluster in the hydrogen-generating hydrogenase CrHydA1.