Information-Driven Chemistry and Material Science
I am a Research Scientist in the Scientific Computing Group. I am a computational chemist. I work on tools and approaches that combine quantum chemistry, molecular simulations, chemoinformatics, combinatorial chemistry, applied mathematics and computer science to provide new capability - Ability to discover new molecules and materials with desired properties. I am also interested in scientific visualization.
Here you'll find a brief description of the current research project, information about my team and our collaborators, my curriculum vitae, a list of publications and presentations, and links to our open source projects.
Contact Information
Scientific Computing Group
Computational Research Division
Lawrence Berkeley National Laboratory
One Cyclotron Road, MS 50F-1650
Berkeley, CA 94720
Email: mharanczyk at lbl dot gov
Ph: 510.486.7749 / Fax: 510.486.5812
Chemical and Material Informatics Effort at the Berkeley Lab
Cheminformatics and Material Informatics are research fields focused on computational characterization, classification and screening of large molecular and material datasets. They combine aspecs of computational chemistry, applied mathematics and computer science.
Zeo++ code is released!
Our code for high-throughput characterization of porous materials, Zeo++, has been released. Please visit the Zeo++ website at www.carboncapturematerials.org/Zeo++/
Our Recent Work
Our cheminformatics screening approach to discovery of porous separation materials featured on the cover of ChemPhysChem.
Addressing challenges of identifying geometrically diverse sets of crystalline porous materials.
