My research group uses computer modeling to design materials with medical and industrial applications. Theoretical models and calculations are fast and inexpensive. We are able to answer questions that cannot be answered by experiment only. It is possible to explain the properties of different materials and get insights of the reasons for their unique behavior. Thus, it is possible to design new materials with enhanced desired characteristics, guide their synthesis and increase their practical applications.

Molecular Engineering of Fluorescent Dyes with Enhanced Desired Characteristics

Our current research focuses on computational modeling of fluorescent dyes with exciting applications as biological labels, imaging agents, ion sensors, or as sensitizers for the photodynamic therapy (PDT) of cancers. Borondipyrromethene (BODIPY) is a class of fluorescent dyes that low cytotoxicity and high cell membrane permeability. These dyes absorb and emit energy in the visible and near-infrared region of the optical spectrum (400–900 nm) and have excellent photophysical and optoelectronic properties that include sharp absorption and emission bands, high photostability, and high fluorescence quantum yields. We examine different structural modifications of these molecules that will increase their stability, solubility, and finely tune their photophysical properties.

We work in collaboration with the group of Prof. M. Graca H. Vicente from Louisiana State University who performs the synthesis of BODIPYs (medschool.lsuhsc.edu/cancer_center/facultybio_vicente_m.aspx).

We have an active grant through the National Science Foundation. The grant allows for travel to conferences and summer stipends for our undergraduate research students.

Our research made the cover of the December 2016 issue of the Journal of Porphyrins and Phtalo cyanides.

Current research students:

Past research students:

Undergraduate Research Awards

• Spring 2018: Rockhurst Outstanding Research Seminar, Student: Deanna Mason: “Computational Modeling of the Stability of Fluorescent Dyes in Acidic Conditions”.
• Spring 2011: Rockhurst Outstanding Research Seminar, Student: Joseph Varberg project: “Using Computer Modeling to Design Novel Conducting Polymers” featured at the Council on Undergraduate Research website.
• Spring 2010: Rockhurst Outstanding Research Seminar, Student: Elizabeth Horn project: “Computer Modeling of Carbon Nanotubes”

Publications Since Joining Rockhurst University

11 publications since joining Rockhurst University, 6 of which including undergraduate research students as co-authors

1. M. Wang, G. Zhang, P. Bobadova-Parvanova, A. N. Merriweather, L. Odom, D. Barbosa, F. R. Fronczek, K. M. Smith, and M. Graca H. Vicente, Inorg. Chem., 2019, 58, 11614–11621.
2. G. Zhang, N. Zhao, P. Bobadova-Parvanova, M. Wang, F F. R. Fronczek, K. Smith, and M. Graça H. Vicente, “Synthesis, Spectroscopic Properties, and Computational Study of E/Z-ethenyl and ethynyl-linked BODIPYs”, J. Phys. Chem. A, 2018, 22 (30), 6256–6265.
3. W. Sheng, Y. Wu, C. Yu, P. Bobadova-Parvanova, E. Hao, and L. Jiao, “Synthesis, Crystal Structure, and the Deep Near-Infrared Absorption/Emission of Bright AzaBODIPY-Based Organic Fluorophores”, Organic Letters 2018, 20 (9), 2620–2623.
4. M. Wang, M. Graça H. Vicente, D. Mason, and P. Bobadova-Parvanova, “Stability of a Series of BODIPYs in Acidic Conditions: An Experimental and Computational Study into the Role of the Substituents at Boron”, ACS Omega, 2018, 3 (5), 5502–5510.
5. Book chapter. N. Zhao, P. Bobadova-Parvanova, and M. Graca H. Vicente, Chapter title: “Carborane-functionalized conducting polymers based on polypyrrole and polythiophene", Chapter in “Boron Chemistry in Organometallics, Catalysis, Materials, and Medicine”, Narayan Hosmane and Robert Eagling, Eds., Imperial College Press/World Scientific Publishing, 2018, Chapter 6, pages 189-226. https://www.worldscientific.com/worldscibooks/10.1142/q0130-vol3
6. N. Zhao, B. Fabre, P. Bobadova-Parvanova, F. R. Fronczek, and M. Graça H. Vicente “Synthesis and Electropolymerization of a series of 2,2'-(ortho-carboranyl)bisthiophenes”, J. Organometallic Chemistry, 2017, 828, 157.
7. A. L. Nguyen, M. Wang, P. Bobadova-Parvanova, Q. Do, Z. Zhou, F. R. Fronczek, K. Smith, and M. Graça H. Vicente “Synthesis and properties of B-cyano-BODIPYs”, Journal of Porphyrins and Phthalocyanines, 2016, 20, 1409.
8. A. L. Nguyen, P. Bobadova-Parvanova, M. Hopfinger, F. R. Fronczek, K. M. Smith, and M. G. H. Vicente, “Synthetic Routes to 4,4-Dialkoxy-BODIPYs: an Experimental and Computational Study”, Inorg. Chem. 2015, 54, 3228.
9. J. H. Gibbs, L. T. Robins, Z. Zhou, P. Bobadova-Parvanova, M. Cottam, G. T. McCandless, F. R. Fronczek, and M. G. H. Vicente, “Spectrosco[y, Computational Modeling and Cytotoxicity of a Series of meso-phenyl and meso-thienyl-BODIPYs”, Bioorganic & Medicinal Chemistry, 2013, 21, 5770.
10. T. Uppal, X. Hu, F. R. Fronczek, S. Maschek, P. Bobadova-Parvanova, and M. G. H. Vicente, “Synthesis, Computational Studies, Spectroscopic Properties and Biological Investigations of Benzo-appended BODIPYs“, Chemistry: A European Journal, 2012, 18, 3893.
11. Book chapter. D. G. Musaev, P. Bobadova-Parvanova, K. Morokuma, “Principles of Dinitrogen Hydrogenation: Computational Insights”, Chapter 4 in “Computational Modelling of Homogenous and Enzymatic Catalysis”, K. Morokuma and D. G. Musaev, Eds, Wiley-VCH, 2008. http://www.wiley.com/WileyCDA/WileyTitle/productCd-3527318437.html

Presentations at Regional, National, and International Conferences Since Joining Rockhurst

17 oral and poster presentations since joining Rockhurst University, 12 of which presented by undergraduate research students

1. D. Mason and P. Bobadova, “Stability of BODIPYs towards trifluoroacetic acid: An experimental and computational study into the role of the substituents at boron”, 2017 ACS Midwest Regional Meeting, Lawrence, KS, October 2017 (poster
2. P. Bobadova, “Computational Insights into the Reaction Mechanisms of the Synthesis of B-O Functionalized BODIPYs via Different Experimental Methods”, Theory and Application of Computational Chemistry - TACC 2016, Seattle WA, September 2016.
3. R. Burger and P. Bobadova, “Computational Modeling of the Functionalization of a Fluorescent Dye”, Rockhurst University Festival of Student Achievements, Kansas City, MO, April 2016
4. P. Bobadova, “Computational Insights into the Reaction Mechanism of B-O BODIPY Functionalization via Different Experimental Methods”, 2015 ACS Midwest Regional Meeting, St. Joseph, MO, October 2015 (invited talk, Advances in Computational Chemistry Symposium).
5. P. Bobadova, “Using Computational Chemistry to Study the Reaction Mechanism of B-O BODIPY Functionalization via Different Experimental Methods”, Louisiana State University, Baton Rouge, LA, October 2015 (invited talk).
6. P. Bobadova, “Modeling the Reaction Mechanism of BODIPY Synthesis”-Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria, July 2014 (invited talk).
7. M. Storer, J. Zinser, E. Hao, L. Jiao, and P. Bobadova-Parvanova, “Computational Study of the Photochemical Properties of AzaBODIPYs and Fused AzaBODIPYs”, 28^th Annual Organic Chemistry Day, University of Missouri, Columbia, MO, April 2015 (poster).
8. M. Hopfinger, A. L. Nguyen, M. G. H. Vicente, and P. Bobadova-Parvanova, “Computational Insights into the Reaction Mechanism of the Synthesis of Dimethoxy-substituted BODIPY”, 247th National Meeting of the American Chemical Society, Dallas, Texas, March 2014 (poster).
9. P. Bobadova-Parvanova, “Using Computational Modeling to Design the Conductive Ability of Thermally Stable Conjugated Polymers”, 2013 ACS Midwest Regional Meeting, Springfield, Missouri, October 2014 (invited talk, Symposium on Current Trends in Polymer Science).
10. B. Pretz, E. Harak, M. G. H. Vicente, and P. Bobadova-Parvanova, “Computational Study of the Band Gaps of a Series of Carborane-Containing Polythiophenes: Comparison with Polypyrroles”, 47th Midwest Regional ACS Meeting, Omaha, NE, October 2012 (poster).
11. E. Harak, J. Varberg, M. G. H. Vicente, and P. Bobadova-Parvanova, “Molecular Engineering of Carboranylpyrroles: Application of Electronic Structure Calculations to Design Thermally-Resistant Conducting Polymers”, 2012 World Renewable Energy Forum, Denver, CO, May 2012 (poster).
12. E. Harak, J. Varberg, M. G. H. Vicente, and P. Bobadova-Parvanova, “Band Gap Engineering of Carborane-Containing Conducting Polymers: A Computational Study”, 46th Midwest and 39th Great Lakes Joint Regional ACS Meeting, St. Louis, MO, October 2011 (poster). 
13. J. Varberg, M. G. H. Vicente, and P. Bobadova-Parvanova, “Using First-Principle Calculations to Design Novel Carborane-Containing Conducting Polymers”, 241st ACS Annual National Meeting, Anaheim, CA, April 2011 (poster). 
14. S. Maschek, T. Uppal, M. G. H. Vicente, and P. Bobadova-Parvanova, “Computational Insights on the Synthesis of Benzo-fused BODIPYs”, 241st ACS Annual National Meeting, Anaheim, CA, April 2011 (poster). 
15. J. Varberg, M. G. H. Vicente, and P. Bobadova-Parvanova, “Computational Study of Novel Carborane-Containing Conjugated Polypyrroles”, 45th ACS Midwest Regional Meeting, Wichita, KS, October 2010 (oral presentation). 
16. E. Horn, K. Morokuma, and P. Bobadova-Parvanova, “Computer Modeling of Large Materials: How to Select the Correct Model”, National Conference on Undergraduate Research, Missoula, MT, April 2010 (poster). 
17. E. Horn, V. Parvanov, K. Morokuma, and P. Bobadova-Parvanova, “Selecting the Correct ONIOM Model for Computational Studies of Carbon Nanotubes”, ACS Midwest Regional Meeting, Iowa City, IA, October 2009 (poster).