Join our next FREE webinar in our Spring Webinar series 2023 on Thursday 22nd June, at 15:00h CEST, with Professor Jochen Autschbach, to learn about NMR shielding, J-coupling and EFG analysis with NBOs. Presenter: Jochen...
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...
NMR signals are often too weak for many chemical and biomedical applications such as reaction monitoring or the real time investigation of metabolism in-vivo. A new method has been developed to enhance NMR signals: parahydrogen-induced...
The Liddle group continues to deeply probe the unusual nature of the actinide-main group bonds through combined experimental and computational studies. We previously highlighted the first U-N triple bonds along with a number of other...
A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...
Multi-component lead halide perovskites have recently emerged as new promising materials for solar cells and light emitting devices. Essential to their remarkable performance is the notion of doping with inorganic and organic cations such as...
Many congratulations to Jochen for winning the 2019 Schoellkopf Medal! In ADF, Jochen has implemented very useful methods for spectroscopic properties (NMR, EPR, NLO), including accurate and efficient relativistic treatment and analysis tools. Check out...
In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries. The redox flow battery paper focused on...
Check out the new ADF advanced tutorial on analyzing NMR chemical shifts with NBOs. As established in a 2017 paper by Jochen Autschbach et al., the chemical shifts due to substitutions on an aromatic ring...
In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...