In a recent Nature Communications paper, extensive bonding analysis is used to dispute a previous claim on the nature of the Li-C chemical bond. This work involved Prof. Jordi Poater of the IQTCUB institute of...
Highlights with ‘bonding analysis’
Actinide-Lanthanide bonding unraveled
Metal-metal bonding is a classic research topic in chemical bonding studies and has been applied as a tool for developing molecular magnets as well as for addressing challenges in biology, energy, and catalysis. In particular,...
Relativistic effects boost the termination of the classic periodic law of chemistry for the heavy elements
Many chemistry textbooks assume the unlimited validity of a simplified Periodic Law of Elements. In Nature, the chemical periodicity of the elements results from the large energy gaps between the atomic core and valence shells...
Webinar 2: Discovering the uniqueness of hydrogen bonding with the Energy Decomposition Analysis
Join our next FREE webinar in our Spring Webinar series 2023 to learn about the Energy Decomposition Method (EDA) and its applications (EDA tutorial). Next Wednesday, May 24th, 2023, 15:00 CEST, with Professor Célia Fonseca...
Covalent functionalization of graphene sheets for plasmid DNA delivery
To deliver genes into cells for therapeutic and experimental purposes, several methods were used, including plasmid transfection and viral vectors. Researchers are looking for better new approaches due to the limited efficacy and questionable safety...
New ADF teaching exercises computational chemistry course
We hope you will find the new computational chemistry course by Amanda Morgenstern from UCCS useful for your own classes. The assignments are available as pdf from the links below. Answer keys can be requested from Amanda....
Molecular orbital diagrams with AMSlevels (video tip of the week)
In this 14th video tip of the week, Ole demonstrates how easy AMSlevels can visualize the results of a DFTB calculation with atomic or molecular fragments.
Workshop Series: Using the Amsterdam Modeling Suite in HPC Systems, 16-29 March
The organization SURF is hosting a training course comprising four different afternoon sessions on March 16, 21, 23, and 29. After an overview of the Amsterdam Modeling Suite, its basic usage will be demonstrated in...
Exceptional Uranium-Nitride Triple Bond Covalency confirmed with NMR
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...
Transformable Polyoxometalates, Sustainable Nanoelectronics
Molecular metal oxides, or more notably polyoxometalates (POMs) are being researched for over a century. Their structure benefits from very high stability, whose inherent connectivity relies predominantly on metal-oxygen bonds. Theoretical insights into the bonding...