Research Team - The Cundari Group

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Prof. Tom Cundari

Prof. Cundari's research involves computational chemistry, inorganic chemistry, organometallic chemistry, artificial intelligence, and computer-aided catalyst design.

More specifically this deals with the development and application of high-accuracy methods for modeling of transition metals. Application of theory to the rational design of metal-based catalysts, sensors, optics and materials. This includes chemistry of the copper- and zinc-triads, as well as multiple bonding involving the transition metals and heavier main group elements.

Thomas R. Cundari, professor of chemistry, is being awarded the Eminent Faculty Award. In his 26-year career, Dr. Cundari, along with his research group has 340 peer-reviewed scientific papers. The Cundari Group alumni are now working in research positions in national labs, industry, and academia. Dr. Cundari is a founder and director of UNT's Center for Advanced Scientific Computing and Modeling, a group that has grown from two faculty members to more than 100 faculty, students, and staff in less than 10 years. The center has earned UNT recognition as an international leader in the field of computational chemistry.

Graduate Students

Azadeh Nazemi

Azadeh is collaborating with Reata Pharmaceuticals working on drug design and protein modeling. Also, she is working on modeling of organometallic catalysts using computational chemistry. Her most recent project was analysis of the PCET mechanism for 3d- and 4d-transition metals triazolyl complexes.

Ahmad Najafian

Ahmad's research currently focuses on the effect of primary and secondary sphere of metal-based catalysts upon the activation of small molecules including methane and ammonia with different computational methods. He is also collaborating with Reata Pharmaceuticals on computer-aided drug design.

Daniel Zhicheng Sun

Daniel's research currently focuses on C-H activation in light alkane and aziridination with 3d transition metal complexes and hydrosilylation with beta-diketiminate cobalt complex

Catherine Moulder

Catherine's research presently working on computational chemistry studies of bond lengths and energies for metal oxo, imido and alkylidene complexes to compare the data found in MCSCF calculations with that of DFT and the known crystal structures, and a variety of smaller projects

Carly Miller

Carly’s current research entails working through computational methods to identify compounds that capable of effecting hydridic carbon-hydrogen activation and investigating the reaction coordinates.

William Grumbles

William’s research currently working on pKa and C-H bond activation of Metal-CH3 bonded transition metal complexes.

Kortney Melancon

Kortney’s research focuses on computational studies concerning metal-metal interactions in complexes that contain closed-shell transition metals. She is also focused on computational investigations into N-heterocyclic carbenes as recyclable, self-supported catalysts.

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Undergraduate Students

Christopher Zhou

Christopher is developing machine learning algorithms to predict the pKa of transition metal complexes, in the hope that these new techniques will allow the modeling of larger systems, presently infeasible using computationally expensive QM methods.

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University of North Texas, Denton

Department of Chemistry

Center for Advanced Scientific Computing and Modeling

1155 Union Circle, #305070

Denton, TX 76203-5017

	Azadeh Nazemi Azadeh is collaborating with Reata Pharmaceuticals working on drug design and protein modeling. Also, she is working on modeling of organometallic catalysts using computational chemistry. Her most recent project was analysis of the PCET mechanism for 3d- and 4d-transition metals triazolyl complexes.		Ahmad Najafian Ahmad's research currently focuses on the effect of primary and secondary sphere of metal-based catalysts upon the activation of small molecules including methane and ammonia with different computational methods. He is also collaborating with Reata Pharmaceuticals on computer-aided drug design.
	Daniel Zhicheng Sun Daniel's research currently focuses on C-H activation in light alkane and aziridination with 3d transition metal complexes and hydrosilylation with beta-diketiminate cobalt complex		Catherine Moulder Catherine's research presently working on computational chemistry studies of bond lengths and energies for metal oxo, imido and alkylidene complexes to compare the data found in MCSCF calculations with that of DFT and the known crystal structures, and a variety of smaller projects
	Carly Miller Carly’s current research entails working through computational methods to identify compounds that capable of effecting hydridic carbon-hydrogen activation and investigating the reaction coordinates.		William Grumbles William’s research currently working on pKa and C-H bond activation of Metal-CH3 bonded transition metal complexes.
	Kortney Melancon Kortney’s research focuses on computational studies concerning metal-metal interactions in complexes that contain closed-shell transition metals. She is also focused on computational investigations into N-heterocyclic carbenes as recyclable, self-supported catalysts.