Computational Chemistry | Department of Chemistry

Computational Chemistry

The UNT Chemistry Department is the home of one of the largest computational chemistry groups in the country. This growth has resulted in the formation of the Center for Advanced Scientific Computing and Modeling (CASCaM) in 2005, which encompasses faculty from multiple areas of science and engineering.

Faculty participants in computational chemistry research include:

Professor Research Description

Dr. Hao Yan

Dr. Yan's group seeks novel physical approaches to address fundamental questions in chemistry and materials science. We are particularly interested in elucidating structure-property relationships under extreme mechanical environments such as high hydrostatic pressure (HHP), and applying such knowledge to the design of functional systems with broad-range impacts in catalysis, energy conversion and quantum information science.

Dr. Hsin-Yu Ko

First-principles condensed-phase chemistry research group. Investigating atomistic structures and reactive processes relevant to energy, materials, and environmental sciences. Developing ab initio algorithms and software using high-performance computing and machine learning techniques. Systems of interest: e.g., fuel cells, forever chemicals, polymers.

Dr. Navneet Khetrapal

Dr. Khetrapal's research involves the use of computational chemistry techniques for (a) Structure elucidation of novel metal nanoclusters, (b) Designing efficient metal nanoparticle and metal organic framework (MOF) catalysts, (c) Study of bonding, reactivity and electronic structure of actinides.

Dr. Omar Valsson

The Valsson research group develops and applies classical and quantum simulation methods to study chemical, biological, and material systems. In particular, the group focuses on developing advanced methods for studying the long timescale phenomena common in nature but normally inaccessible in conventional molecular simulations due to their limitations. The group applies the methods it develops to various chemical, biological, and material systems, including protein-protein interactions, polymorphic transformations in molecular crystals, and photoactive biosystems.

Dr. Paul Bagus

Dr. Bagus' research involves determining the origin of surface and interface materials properties and processes in terms of fundamental physical and chemical mechanisms. The research is based on the analysis of accurate abinitio wave functions, which are used to relate observed properties to the chemical bonding that leads to these properties.

Dr. Paul Marshall

Fundamental details of bond formation and chemical reactivity are investigated via ab initio computational chemistry, along with the thermochemistry and spectroscopy of short-lived species. The results are combined to improve our understanding of atmospheric and combustion chemistry, with an emphasis on green fuels and the mitigation of global warming.

Dr. Tom Cundari

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. Chemistry of the copper- and zinc-triads. Multiple bonding involving the transition metals and heavier main group elements.