Dmitri Kilin

The research group of Dr. Kilin is developing first-principles molecular dynamics approaches for coupled electrons, nuclei, and light to fill the gap in computational investigation of laser-driven chemical reactions. The practical applications of the improved methodologies focus on photofragmentation of metal-organic compounds, photopolymerization of silicon containing compounds, photografting, and photodesorption of covalent functional groups on carbon nanotubes. The theoretical tools being developed can be applicable to interpret and predict reaction mechanisms and distribution of products for various classes of reactions.

Research lab of Dr. Kilin is involved in a range of collaborative research focused on modeling light-induced processes taking place in nanostructures. Such modeling of the photoexcited dynamics in extended nanostructures with complex surfaces and interfaces, helps to determine the conditions that govern the dynamics of charge transfer in the presence of other competing processes, such as carrier multiplication, energy transfer, phonon-mediated carrier relaxation and carrier recombination. These computations are useful for interpreting data from time-resolved optical spectroscopy and guiding new experimental probes. Knowledge of the dependence of charge and exciton transfer efficiency on the surface and interface effects is critical for controlling the photoexcited processes via chemical engineering for energy conversion applications and for developing sustainable and efficient energy sources including solar energy conversion to chemical energy. Computational predictions guiding the rational design of novel, cost-effective materials for energy applications. This research may result in more efficient solar cell components.

CHEM 364: Physical Chemistry I
CHEM 476/676: Introduction to Computational Quantum Chemistry

CAREER: Investigation of Laser-driven Chemical Reactions by Molecular Dynamics

Dmitri Kilin Receives NSF CAREER Award Article
NDSU research featured in chemistry journal Article