Office: SZ 505
Phone: (252) 328-9762
PhD, Chemistry, Southern Illinois University, 1976
BS, University of Illinois, Urbana, 1968
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.
Underlying Binary Mixtures of Amino Acid based Ionic Liquids: Insights from
Theory, S.S. Rao, L.J.
Bartolotti and S.P. Gejji, Phys. Chem. Chem. Phys., 19,
with Loose Transition States Govern the Yields and Lifetimes of Organic
Nitrates Derived from Isoprene I. Piletic, E. Edney, L. Bartolotti, J. Phys. Chem A, 121,
Site-selective DNA-Methylating Agent Targeting Glucose Transporters on Glioma
Cells, M.K. Buchanan, C.N.
Needham, N.E. Neill, M.C. White, C.B. Kelley, K. Mastro-Kishton, L.M.
Chauvigne-Hines, T.J. Goodwin, A.L. McIver, L.J. Bartolotti, A.R. Frampton,
A.J. Bourdelais and S. Varadarajan, Biochemistry, 56,
Probing Molecular Interactions
in Functionalized Asymmetric Quaternary Ammonium Based Dicationic Ionic
Liquids, P. Verma, L. Bartolotti,
S. Gejji, J. Phys. Chem. A, 120, 7732-7744 (2016).
Encaged molecules in
external electric fields: a molecular 'tug-of-war', N. Gurav, S. Gejji, L. Bartolotti, and R.
Pathak, J. Chem. Phys., 145, 074302,15 (2016).
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 and A.L.
Sargent, Organometallics,35, 1861-1865 (2016).
Character of the Markovnikov Reaction Transition State, S. Franzen, K.H. Cochran, J. Weng, L.
Bartolotti, B. Delley, Chemical Physics, 464, 46-54
Aerobic oxidation of
beta-isophorone by tetraphenylporphyrin catalysts in pyridine solution, E. Burns, T. Huang, W.W. Weare, L. Bartolotti,
X. Wang, J..Yao, H. Li and S. Franzen, J. Molec. Catalysis A: Chemical, 410,
N-terminal of Annexin A1
as a Secondary Membrane Binding Site, M. Donohue, L.J. Bartolotti and Y. Li, Proteins:Structure,
Function, and Bioinformatics, 82, 2936-2942 (2014).
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,
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,
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,
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).
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,
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
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. Proc. Natl. Acad. Sci., 110,
The application of
DOSY NMR and molecular dynamics simulations to explore the mechanism(s)
of micelle binding of antimicrobial peptides containing unnatural amino acids,T.D. Clark, L. Bartolotti and R.P. Hicks, Biopolymers, 99,
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,
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).
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)