Computational Research Groups

The Guidez Group

Computational modeling of gold nanoparticles and drug delivery systems

Three of the major research aims in the Guidez group involve: 1) developing efficient quantum mechanical methods capable of accurately modeling fully solvated metallic nanoparticles. 2) understanding the effect of solvation on the electronic, geometrical and chemical properties of ligand-protected gold nanoparticles. 3) Developing and applying computational methods capable of computing host-guest binding energies for drug design and drug delivery applications. Method development projects typically involve Fortran and possibly Python coding. Familiarity with these coding languages is highly desirable for these projects as well as good mathematical skills. There are no requirements for application projects.  Both graduate and undergraduate students are welcome to contact me if interested in research opportunities. 

The Lin Group

Will “Multiscale modeling of chemical processes in complex environments” work?

How fantastic it will be if we can “see” atoms coming together to create new molecules in real time, just like we watching a movie! This is what the group led by Prof. Hai Lin does in the Chemistry department at CU-Denver.  Prof. Lin and his students develop and apply cutting-edge multiscale modeling and simulation techniques to explore molecular structures, reaction mechanisms, and underlying dynamics in the amazing world of chemistry and biochemistry. From ions solvated in solution to proteins anchored to membranes, they are determined to uncover the mysteries behind the movements of the atoms and molecules at different spatial and time scales.

Highly self-motivated and self-propelled students from all fields with good backgrounds in physics and math are encouraged to contact Prof. Lin for research opportunities. Usually a student commits devoting at least two years to supervised research after being accepted into the Lin group. If you are interested, please send Dr. Lin the following materials: your career plan, your up-to-date CV, (unofficial) transcripts, and contact information of 2-3 people who know you well.

The H. Wang Group

The X. Wang Group

Designing Molecules and Understanding Catalysis.

We use computational methods to (1) design novel organometallic and coordination compounds and (2) study the mechanisms of important reactions, particularly transition metal-catalyzed organic transformations. Our research addresses the experimental–theoretical synergy and provides ideas and insights that will aid in the work of experimentalists. Interested undergraduate or graduate students should email Dr. Wang.