Welcome Fernando!

Dr. Fernando Izquierdo Ruiz has joined us from the Complutense University of Madrid. He will be working on exciting challenges within Computational Astrobiology. Welcome!

Fernando Izquierdo Ruiz

Welcome Felix and Oskar!

Two physics graduates have joined the group! Felix Heijnen joins us from KU Leuven in Belgium to pursue an Erasmus mundus MSc degree, and Oskar Leinonen joins us from Chalmers Department of Physics to pursue his MSc thesis. Both  Felix and Oskar will be working on quantum chemical calculations on quantum computers. Welcome!

Oskar Leinonen and Felix Heijnen

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!