Libero (Lee) Bartolotti

Professor, Physical and Computational Chemistry

Office: SZ 505
Phone: (252) 328-9762


PhD, Chemistry, Southern Illinois University, 1976
BS, University of Illinois, Urbana, 1968

Research Overview:

Our research group is concerned with the development and application of the concepts and techniques of density functional theory to problems of chemical interest. Current studies focus on the application of density functional theory to environmental chemistry. In collaboration with scientists at the US Environmental Protection Agency, we are calculating gas phase thermo/kinetic properties of mercury and mercury containing compounds. We are also employing computational tools to elucidate the chemical processes that occur in our atmosphere. In collaboration with Professor Hancock at the University of North Carolina Willington, we are employing density functional theory to predict the formation constants of metal-ammonia complexes in aqueous solution. This work will produce insights into theories of metal complex-formation reactions such as the functioning of metalloenzymes. Another project explores the hydration patterns of aldehydes and amides. We are also involved in protein structure modeling. Current studies include modeling bioactive proteins (toxins) in the venom of American scorpions. Another project involves using molecular dynamics to study protein-membrane interactions. See more at Dr. Bartolotti's website.

Selected Publications:

Utility of the Nudged Elastic Band Method in Identifying the Minimum Energy Path of an Elementary Organometallic Reaction Step, K. E. McPherson, L. J. Bartolotti, A. T. Morehead, A. L. Sargent, Organometallics (2016), in press.

The Coupling of Tautomerization to Hydration in the Transition State on the Pyrimidine Photohydration Reaction Path, S. Franzen, B. Skalaski, L. Bartolotti and B. Delley, PhysChemChemPhys, 16, 20164-20174 (2014).

Water clusters (H2O)n [n=9-20] in external electric fields: Exotic O-H stretching frequencies near breakdown, L.J. Bartolotti, D. Rai, A.D. Kulkari, R. Pathak, and S.P. Gejji, Comp. Theor. Chem., 1044, 66-73 (2014).

N-terminal of Annexin A1 as a Secondary Membrane Binding Site, M. Donohue, L.J. Bartolotti and Y. Li, accepted for publication in Proteins: Structure, Function, and Bioinformatics. Photochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutions, K. Komodzinski, J. Lepczynska, Z. Gdaniec, L. Bartolotti, B. Delley, S. Franzen, and B. Skalski, Photochem. Photobiol. Sci., 13,563-573 (2014).

A Brief Overview of Antimicrobial Peptides Containing Unnatural Amino Acids and Ligand-Based Approaches for Peptide Ligands, J.B. Bhonsle, T. Clark, L. Bartolotti and R.P. Hicks, Curr. Top. Med. Chem., 13, 3205-3224 (2013).

Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexes, C. Harris, D. Vezzu, L. Bartolotti, P. Boyle and S. Huo, Inorg. Chem., 52, 11711-11722 (2013).

A Computational Study of Acid Catalyzed Aerosol Reactions of Atmospherically Relevant Epoxides, I.R. Piletic, E.O. Edney and L.J. Bartolotti, Phys. Chem. Chem. Phys., 15, 18065-18076 (2013).

Epoxide as a Precursor to Secondary Organic Aerosol Formation from Isoprene Photooxidation in the Presence of Nitrogen Oxides, Ying-Hsuan Lin, H. Zhang, H.O.T. Pye, W.J. Marth, Z. Zhang, S. Park, M.S Arashiro, T. Cui, S.H. Budisulistiorini, K.G. Sexton, W.G. Vizuete, Y. Xie, D.J. Luecken, I.R. Piletic, E.O. Edney, L.J. Bartolotti, A. Gold, J.D. Surratt, Proc. Natl. Acad. Sci., 110, 6718-6723 (2013).

The application of DOSYNMR and molecular dynamics simulations to explore the mechanism(s) ofmicelle binding of antimicrobial peptides containing unnatural amino acids, T.D. Clark, L. Bartolotti and R.P. Hicks, Biopolymers, 99, 548-561 (2013).

A DFT Study of the Affinity of Lanthanide and Actinide Ions for Sulfur-donor and Nitrogen-donor Ligands in Aqueous Solution, R.D. Hancock and L.J. Bartolotti, Inorganica Chimica Acta., 396, 101-107 (2013).

A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands, R.D. Hancock and L.J. Bartolotti, Polyhedron, 52, 284-293 (2013).

Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine·(H 2O) 2 complex: Many body analysis of clusters and molecular electrostatic potential investigations, A.D. Kulkarni, D. Rai, S.P. Gejji, L.J. Bartolotti and R.K. Pathak, Int. J. Quant. Chem., 113, 1325-1332 (2013).

Exploring Electric Field Induced Structural Evolution of Water Clusters, (H2O)n [n = 9 - 20]: Density Functional Approach, D. Rai, A. Kulkarni, S. Gejji, L. Bartolotti, and R. Pathak, J. Chem. Phys. 138, 044304,10 (2013)