Highlights with ‘bonding analysis’

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...

Investigating the mechanisms for methylmercury poisoning

Methylmercury is an electrophilic toxicant present in the list of the ten most chemicals of major public health concern substances provided by the WHO. Its capacity of binding to biologically relevant thiols and selenols, disrupting...

Strong covalent Th-Th bond inside C80

An unprecedented thorium-thorium bond has been characterized inside the icosahedral Ih(7)-C80 carbon cage. The single-crystal X-ray diffraction of Th2@Ih(7)-C80 unambiguously determined that the two encapsulated Th atoms are separated by 3.816 Å, accurately reproduced by DFT...

Is Metallophilicity Really Attractive?

Metallophilicity (M-M’ closed-shell interaction) was discovered in the early 1970s, when close metal-metal contacts were observed extensively in d10-d10 (AuI-AuI, AgI-AgI, CuI-CuI, Pd0-Pd0, Pt0-Pt0) and d8-d8 (RhI-RhI, IrI-IrI, PtII-PtII, PdII-PdII) transition metal complexes. Metallophilicity is...

Rationalize your Chemical Reactions

A recent Nature protocol paper describes a, step-by-step, easy to follow protocol to assist scientists with rationalizing factors controlling molecular reactivity [1]. Our close collaborators from the theoretical chemistry department at the VU describe how...

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

The automation of workflows in computational chemistry becomes increasingly more important. The tool PyFrag 2019 of the Amsterdam Modeling Suite is an example for this.[1,2] PyFrag automates the individual computational steps needed to perform an in-depth...