Welcome Phalgun!

We are happy to welcome Phalgun Lolur to the team. Dr. Lolur joins us from MIT and will be working as a postdoctoral researcher in the OpenSuperQ project. His work will center around the use of quantum computers to perform quantum chemistry calculations.

Different views on chemical bonding analysis

J. Andrés, P. W. Ayers, R. A. Boto, R. Carbó-Dorca, J. Cioslowskie, H. Chermettef, J Contreras-Garcia, D. L. Cooper, G. Frenking, C. Gatti, F. Heidar-Zadeh, L. Joubert, Á. Martın Pendás, E. Matito, István Mayer, A. Misquitta, Y. Mo, J. Pilmé, P. L. A. Popelier, M. Rahm, E. Ramos-Cordoba, P. Salvador, W. H. E. Schwarz, S. Shahbazian, B. Silvi, M. Sola, K. Szalewicz, V. Tognetti, F. Weinhold, É. Zins
J. Comp. Chem., DOI: 10.1002/jcc.26003, 2019

A recently published article in which 30 authors share their different views on use and future development of Energy Decomposition Analyses. I am highlighting the EQC scheme, unique in that it allows for partitioning of energies from both experiments and quantum mechanical calculations.

The Periodic Table has been Squeezed!

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.

The periodic table has been squeezed… theoretically!

Visiting CICO fellow from UVA

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!

Antea Cooper

New group members!

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.

Welcome!