Hosts with an affinity towards specifically charged guest species are crucial for combating a variety of diseases. Synthetic supramolecular structures are designed to bind to either cations or anions. The pore of a macrocycle may...
In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER),...
Triple bonded A≡A’ 10-valence electrons (VE) main-group diatomics, such as N2, CO, CN- and NO+, have a strong σ2π4 triple bond plus a lone pair at each end. Adding four more valence electrons, as in...
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...
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,...
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...
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...
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...
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....
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.