Simulation and Data Lab Computational Chemistry

Simulation and Data Lab Computational Chemistry

Major Competencies

Advancement of theory and methodology for atomic scale simulations, with broad ranging applications for chemistry and physical chemistry, reaction rate theory, adsorption spectroscopy, and magnetism, to name a few.







No items found.


Head of the lab

Dr. Elvar Örn Jónsson

Ph.D. in Computational Chemistry and Research Specialist at the University of Iceland

Development of explicit polarizable classical solvent models and methodology for hybrid simulations coupling classical and quantum mechanics for the simulation of solvated molecules and the solid / liquid interface.

Head of the lab

Prof. Hannes Jónsson

Adjunct Professor at Brown University and at Aalto University

Hannes, with a B.S. in Chemistry from the University of Iceland (1980), earned his Ph.D. in Chemical Physics from the University of California San Diego in 1985, researching quantum mechanical atom scattering. He furthered his expertise at Stanford University (1986-1988) with computer simulations of the glass transition. Hannes' academic journey led him to faculty roles at the University of Washington, Seattle, from assistant to full professorship (1988-2005). He then joined the University of Iceland as a Professor in 2000 and also served as a Distinguished Professor at Aalto University, Finland, between 2013 and 2016.

Head of the lab

Rohit Goswami

Doctoral Graduate Student

Rohit is currently affiliated with the Science Institute at the University of Iceland as a Rannís Research Fund Doctoral Grant Awardee. He is leading a project on the magnetic interactions of itinerant electrons using Bayesian machine learning, supervised by Prof. Hannes Jónsson and co-supervised by Prof. Birgir Hrafnkelsson. In addition to his research role, he works as a Software Engineer at Quansight Labs. Before this, he was a doctoral researcher at the University of Iceland, where he collaborated with Prof. Jónsson on Bayesian analysis for ab-initio quantum chemistry and contributed to the EU-funded "ReaxPro" project. Rohit's educational background includes graduate studies at the University of Iceland and a B.Tech in Chemical Engineering from Harcourt Butler Technical University in India, where he worked on a Gas Sweetening Plant Design project.

No items found.

Projects & Cooperations

All IHPC Projects
No items found.

Selected Publications