A comprehensive quantum chemical study of the effect of pressure on the atoms of the periodic table has been published in J. Am. Chem. Soc. This extension of atomic reference data assists in the working of chemical intuition at extreme pressure and can act as a guide to both experiments and computational efforts.
Antea Cooper has joined the group over the summer. Antea has received a scholarship from the Chalmers/Virginia Initiative for Cosmic Origins and will work on quantum chemical studies of purine synthesis. Welcome Antea!
Drs. Stefano Racioppi and Francesco Sessa have joined the group to further our development of chemical bonding analysis!
Six Batchelor students have also joined us to study electron localization in molecules: Lova Wilske, Cecilia Bustrén, Alexander Andersson, Max Delvret, Pontus Havström and Henrik Skoglund.
To round off the year, interested readers can find a popular science summary of our most recent work on electronegativity here (the article is available in both English and in Swedish).
Merry Christmas and a Happy New Year!
The new scale is derived from photoionization data and ab initio calculated energies and provides hints for new alloy/compound designs.
An early view can be found here !
Within the the EU QT-Flagship, the OpenSuperQ consortium will build a cloud-based superconducting quantum computer. As part of this effort, we are currently seeking a Postdoc in Computational Quantum Chemistry, who will work in the Chalmers team modelling physical systems on quantum computers. The aim is to develop algorithms for calculating the electronic structure and energy surfaces of molecules of relevance to prebiotic chemistry, beginning with water and hydrogen cyanide, and to run them on the available simulated and physical quantum hardware. The calculations will benchmark quantum computers and provide tests of quantum advantage and quantum superiority.
Deadline for the application is January 31. Interested candidates can apply here.
We are hiring a Postdoc in Theoretical Chemistry !
This postdoctoral research project revolves around a recent approach for analyzing electronic structure, “Experimental Quantum Chemistry”. The basis for this framework is an energy partitioning analysis that allows for the interchangeable use of experimental and quantum mechanically computed data. The objectives of the postdoctoral position are to develop general chemical concepts within this theory framework, to write code that allows for implementation on molecular and crystalline systems, and to pursue validation through computational design of new materials.
Deadline for the application is November 23.