Since November 2004, Baudilio Tejerina manages the computer
facilities of the Theory Group in the Department of Chemistry at
Northwestern University. After receiving his PhD in Physical
Chemistry at the University of Oviedo (Spain), he spent four years as
a Postodoral Fellow with Professor Mark Gordon at Iowa State
University where he worked on the theoretical investigation of the
physical and chemical properties of POSS (Polyhedral Oligomeric
SilsesquiOxanes) and Silicon Surface.
The development of theoretical models that allow the identification and characterization of magnetic materials is crucial to understand their properties and assists in the design of new material with desired properties. As examples of this work, I can mention the theoretical investigation of MRI contrast agents in collaboration with professor Meade, and the development of theoretical tools to study spin-spin interactions in molecular systems in collaboration with professor J. Telser. Of particular interest in my research are the chemical radicals: classical (organic/inorganic), induced on surfaces by mechanical means (mechanolysis), contact electrification (tribocharging) and encapsulated radical, being this last group a novel project with potential and promising applications in semiconductors, solar cells active materials and energy storage systems.
Related to the project on Magnetic Materials, I am interested in the study of the surface of material, their structure, chemical composition, modification/functionalization and their physical, particularly optical, and electrical properties. This project is a continuation of the work carried out during my postortoral research with professor Mark Gordon at Iowa State, and a new one recently initiated with professor Grzybowski on charge driven reactions and functionalized noble metal nanoparticles.
My participation in the study of bio-systems is manifold: I am actively involved in the study of lipidic systems, how these molecules assemble to form micelles or liposomes and what factors (chemical composition, concentration, pH, temperature) drive their formation, stability and decomposition. The projects aims to the use of lipidic structures as drug carriers that specifically interact with target tissue cells, penetrate the cytoplasmic and/or nuclear membranes and deliver its contents.
In the realm of proteomics, I am interested in electron transfer process whose mechanism is regulated by enzymatic action in particular photosynthesis (natural and artificial), nitrogenases, ferredoxines and electron/O2 protein carriers (cytochromes, hemo and myoglobines). I am involved in the theoretical part of this project in collaboration with professor Hoffman’s group at Northwestern University.
There are several industrial processes whose ecological implications as well as their economical and strategic relevance make them extremely intensive research areas. The desulfuration of fossil fuels (crude oil, coal and natural gas) and fixation of CO2 and N2 are examples of such processes. In this project I am working in the theoretical study of the mechanism of activation of small molecules as well as the design of new transition-metal based material that might be used as catalysts in such processes. The collaboration with experimental groups in both academia and industry is fundamental.
The processes of device fabrication comprise a series of steps that do not warranty the efficacy of the material. However, technological and economical imperatives demand rapid access to material with unique properties for application in photonics. Thanks to a short-term grant from the NCN and in collaboration with professor Seng-Tiong Ho, I am involved in the theoretical study and modeling semiconductors and lasers. This work focuses in the development of software for the theoretical study of the optical properties of semiconductor materials. The program Active Media Nanophotonics Device Simulator is a powerful tool that allows the design, assess and testing of devices prior its fabrication. The software is available on the NanoHUB.