We employ first-principles calculations on both materials and molecules. We combine the results of such computations with mathematical models of molecule/material interactions to understand phenomena such as: surface processes, kinetic processes, through-bulk transport, electronic properties, optical properties, etc. Systems of special expertise include interlocked macromolecules, complex catalytic oxides, hydrogen interaction with materials, and nanoparticles. Web site: https://kws248.wixsite.com/sohlberg ResearchGate: https://www.researchgate.net/profile/Karl-Sohlberg?ev=hdr_xprf LinkedIn: https://www.linkedin.com/in/karl-sohlberg-aa63683/