Physical, Theoretical, and Computational Chemistry

Angela Wilson

John A. Hannah Distinguished Professor

485D CEM

517-353-1111


Research webpage


Primary Research Area

Theoretical and Computational (Th)

Other Area(s) of Interest

Chemical Physics (CP)

Inorganic (In)

Physical (Ph)

Research

(Research Description PDF)

The research in our group focuses upon the development and understanding of computational methodologies, and studies in heavy element chemistry, catalysis, protein modeling, drug design/understanding of disease, metal organic frameworks, green chemistry, and many other areas. One of the great features of theoretical and computational chemistry is that they can be utilized to investigate a broad array of challenges, and our group often finds ourselves engaged in areas as diverse as method development and studies of diatomic molecules to protein modeling and studies of the mechanical properties of materials of importance in areas such as aircraft design.

Development and understanding of methodologies. Much of our group’s efforts are focused upon the development of ab initio approaches that aim for accurate prediction of thermochemical properties across the periodic table. Included in our efforts has been the development of successful and versatile ab initio composite schemes, called correlation consistent Composite Approaches (ccCA), that provide reduced computational cost (in terms of computer time, memory, and disk space) means to achieve energetic predictions. The approaches are useful for ground-state, excited-state, and transition-state energies, and can be applied to situations where single-reference wavefunctions or where multireference wavefunctions (i.e., bond-breaking, diradicals) are necessary. Included in our work is the development of Gaussian basis sets, providing new additions to the correlation consistent basis set family, and rigorous evaluation of existing and new basis sets. Another area of interest is in gauging the performance of methodologies, such as density functional theory, particularly for situations where there may be few, if any, needed experiments for comparison. Significant efforts have focused upon transition metals.

We have interest in approaches for non-dynamic electron correlation needed to describe bond-breaking and excited states, particularly approaches that could circumvent or reduce the most computationally demanding multireference wavefunction-based approaches. We are identifying diagnostic criteria to assess the need for such approaches for transition metal species, and are developing DFT correction terms to account for non-dynamic electron correlation.

Heavy element chemistry. The complexity of the heavy elements results in their great utility in applications from cell phones to stealth technology. We are developing a better understanding of the fundamental properties of lanthanide species, as well as the methodologies needed to describe their energetic and spectroscopic properties, and utilizing this knowledge in areas such as separation science and the development of new methodologies for heavy elements..

Computed potential energy curves for the neodymium monofluoride dication. Quartet states comprise the lower band of bound curves with the 4I9/2 ground state separated from the excited state manifold by 5 kcal/mol. Homolytic dissociation to NdF2+ and F occurs via crossing to the repulsive sextet states. (from J. Phys. Chem. A 2013, 117, 10881; cover article).

 

Catalysis.  Homogeneous and heterogeneous catalysis are of interest, and we investigate a broad range of catalytic reactions, including water-gas shift reactions and reactions of importance in the breakdown of lignin. We also have interest in modeling and trying to improve upon Mother Nature, considering the effectiveness of plant proteins such as RuBisCO, the CO2-fixing enzyme in the Calvin cycle.

A comparison of homogeneous and heterogeneous catalysis. Homogeneous catalysis of the reverse water-gas shift reaction using b-diketiminate complexes and heterogeneous catalysis of CO2 reduction to CO on transition metal surfaces (Fe, Co, Ni, and Cu) are shown. (from J. Phys. Chem. C 2012, 116, 5681).

 

Drug design /understanding disease. In partnership with a pharmaceutical company, we are considering small molecule binding cavities, utilizing docking techniques and other approaches for the design and understanding at the molecular level of potential pharmaceuticals that could be important in anti-inflammatory disease. We also are investigating how changes in structure impact activity, and the role of signal transduction cascades in disease.

The conformation-activity and structure-activity relationships within the oligomer assembly of IKKβ that are impacted upon activation, mutation, and binding of ATP have been investigated.  Here, the ATP ligand is positioned in the mouth of the activation loop, where the adenine head of ATP is pointed towards Asp166 and the phosphate tail is outside of the pocket. (J. Chem. Info. Mod. 2014, 54, 562).

 

Selected Publications

Multireference Character for 4d Transition Metal-Containing Molecules, Wang, J., Manivasagam, S., Wilson, A.K., J. Chem. Theor. Comp. 2015, 11, 5865-5872.

Ab Initio Approaches for Accurate Prediction of Lanthanide Chemistry, Peterson C,. Penchoff, D.,Wilson, A.K., J. Chem. Phys. 2015, 143, 194109.

Correlation Consistent Gaussian Basis Sets for the Atoms In-Xe, Mahler, A., Wilson, A.K., J. Chem. Phys. 2015, 142, 084102.

Bonding and Phosphorescence Trends in 1-D, 2-D, and 3-D Oligomers and Extended Excimers of Group 12 Metals: Validation of Cooperativity in Both Metallophilic and Excimeric Bonding, Determan, J.D., Sinha, P., Wilson, A.K., Omary, M., J. Phys. Chem. C 2015, 119, 2015-2028.

Cleavage of the β-O-4 Linkage of Lignin Using Group 8 Pincer Complexes: A DFT Study, Liu, C.; Wilson, A.K., J. Molecular Catalysis A 2015, 399, 33-41.

Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals, Wang, J., Liu, L., Wilson, A.K., J. Phys. Chem. A 2016, 120, 737-746.

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules, Grimmel, S., Schoendorff, G., Wilson, A.K., J. Chem. Theor. Comp. 2016, 12, 1259-1266.

Dissociation Energy and Electronic Structure of the Valent Lanthanide Compound NdF+, South, C., Schoendorff, G., Wilson, A.K., International Journal of Quantum Chemistry, 2016, 116, 791-794.

4-Component Relativistic Calculations of L3 Ionization and Excitations for the Isoelectronic Species UO22+, OUN+, and UN2, South, C., Shee, A., Mukherjee, D., Wilson, A.K., Saue T., Phys Chem Chem Phys. 2016.  (DOI: 10.1039/C6CP00262E)

CV

B.S., 1990, Eastern Washington University

Ph.D., 1995, University of Minnesota

DOE/AWU Postdoctoral Fellow, 1995-97, Pacific Northwest National Laboratory

Research Scientist/Research Assistant Professor, 1998-2000, University of Oklahoma

Adjunct Professor, 1998-1999; Assistant Professor, 1999-2000, Oklahoma Baptist University

Assistant Professor, 2000-05; Associate Professor, 2005-09; Professor, 2009-2011; Regents Professor, 2011-2016, University of North Texas

Director, Center for Advanced Scientific Computing and Modeling, 2005-2016, University of North Texas

Associate Vice Provost for Faculty, 2015-2016, University of North Texas

Division Director, Division of ​Chemistry, National Science Foundation, 2016-Present

Awards/Honors

2015 Francis P. Garvan-John M. Olin Medal American Chemical Society
2014 Wilfred T. Doherty Award Dallas-Ft. Worth Section of the American Chemical Society
2013 Distinguished Woman in Chemistry or Chemical Engineering IUPAC (International Union of Pure and Applied Chemistry)
2013 Fellow American Physical Society
2012 Fellow American Association for the Advancement of Science
2010 Quantum Systems in Chemistry and Physics Promising Scientist Award Centre de Mécanique Ondulatoire Appliquée
2010 Fellow American Chemical Society
2007 National Associate National Academies
2003 Young Investigator Award Wiley International Journal of Quantum Chemistry
2003 CAREER Award National Science Foundation