Currently Funded Scientific Research Projects

bioinorganic chemistry, metalloenzymology, spectroscopy, [4Fe-4S] clusters, computational chemistry

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Synthetic Biomimetic Design of Radical SAM Maquettes from Experiment and Theory 

  

NSF CHEM – Chemistry of Life Processess


The research aims to construct maquettes of SAM radical enzymes with a minimalist CxxxCxxC binding motif to house a redox active [4Fe-4S] cluster and coordinate S-adenosyl-methionine cofactor as Nature’s most versatile bioinorganic system for radical-based biochemical transformations in a combined synthetic, spectroscopic, and computational research approach. Follow the progress ...


Exciting  news: The renewal to the project has been submitted to CHE-CLP (Grant No. 2003645) on October 31, 2019! 

Projects with Pending Funding

materials science, inorganic synthesis, functionalization, spectroscopy, diffraction, microscopy

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 Clay Embedded Fe-S Clusters: Synthesis, Characterization, and Catalytic Application


A synthetic platform is developed for revealing fundamental compositional and structural guidelines in order to define catalytic function in site differentiated nanokaolinite molecules. The synthetic and reactivity studies are complemented with comprehensive spectroscopic characterization and computational chemistry using realistic molecular models. 

computational chemistry, density functional theory, semi-empirical Hamiltonians, force fields

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Quantum Chemical Engineering of Kaolinite Nanoparticles and their Reactivity 


Computational methodologies are established for exfoliated kaolinite nanoparticles in a “bottom-up” approach using empirical force field and semi- empirical quantum chemical methods. These methods together with ab initio density functional theory calculations  enable to construct integrated, multi-layered computational models for atomic level description of clay reactivity. 

X-ray absorption spectroscopy, synchrotron radiation, experimental electronic structure

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Multi-edge X-ray Absorption Spectroscopy for Catalyst Characterization and Design 


A “turn-key” synchrotron-based spectroscopic technique designed for organic and organometallic chemists can provide new insights into transition metal-based transformations. The spectroscopic data validate ab initio density functional theory with respect to ground state, structural information with the goal of defining atomic-level details of molecular mechanisms.

Scientific Research Cooperations

Biomimetic and Enzymatic Cofactor-free Oxidation

 Prof. Jen DuBois, 

Montana State University, Bozeman, MT (USA)


Cofactor-free enzymatic oxidation of flavin like molecules such as dithranol in various solvent environments (computational modeling of the molecular mechanism)

Kaolin, Kaolinite, Nanokaolinite

Prof. Erzsébet Horváth

Prof. János Kristóf

University of Pannonia, Veszprém (Hungary)


Intercalation, exchange intercalation, delamination, and ultimately exfoliation of natural and synthetic phylloaluminosilicates (spectroscopy and computational modeling)

Density Functional Tight Binding Parameters

Prof. Stephan Irle

Oak Ridge National Laboratory, Oak Ridge, TN  (USA)


Improvement of DFTB parameters for nanokaolinite molecules and development of transition metal parameters (method development and computational modeling)

FeS-maquettes of Non-natural Amino Acid

Prof. Shawn McGlynn

Earth-Life Science Institute, Tokyo Institute of Technology, Tokyo (Japan)


Investigation of non-natural amino acid containing short peptides and their capability of coordinating [Fe-S] clusters (synthesis, spectroscopy, computational modeling)

Zeolite-templated Amorphous Carbon

Prof. Nicholas Stadie

Montana State University, Bozeman, MT (USA)

Dr. Stephan Irle

Oak-Ridge National Laboratory, TN (USA)

Prof. Hirotomo Nishihara

Tohoku University, Sendai (Japan)


Atomic structure of amorphous carbon material and structure/function relationships of small molecule adsorption and defect sites (computational modeling)

Ionic Liquid Surface Catalysis by Ru Complexes

 Prof. Tim Minton

Montana State University, Bozeman, MT (USA)


Development of density functionals for conceptually (geometric and electronic structures, energetics) most accurate description of Ru-Cl-H-Phosphane complexes and their reactivity with olefins (computational modeling)