Kevin Range

Research | Teaching | Publications

Department of Chemistry
Lock Haven University of Pennsylvania
417 Ulmer Hall
Lock Haven, PA 17745

Schedule

Teaching

Currently I am teaching:

• CHEM302: Introduction to Computational Chemistry
• CHEM321: Quantum Chemistry and Spectroscopy
• CHEM328: Science Seminar - "Bridging the two cultures"

Current research projects

Triazine and other interesting N₃H₃ species and derivatives

I began my training as a computational chemist as an undergraduate at Moravian College under the direction of Dr. Carl Salter investigating this fascinating system.

Vinyl boronic acid esters as dienophiles

I am currently investigating the feasibily of using various vinyl boronic aicd esters as dienophiles.

Structure of NH₄NO₃ hydrates and solutions

Ammonium nitrate is an amazing compound with a wide variety of uses, from fertilizer to explosives. One of the amazing properties of this compound is its incredible miscibility with water. In saturated solution at room temperature there are approximately one water molecule for every ammonium and nitrate ion! I am applying state-of-the-art electronic structure calculations to study the structure of these mixtures.

Spectroscopic properties of tyrosinate and tyrosyl

Photosystem II contains a tyrosine residue that is thought to play a key role in the overall action of this amazing structure. I am applying my computational expertise to help Dr. B. A. Barry at Georgia Tech interpret her group's experimental results.

Calculation of accurate gas phase basicities of small biological molecules

This on-going collaboration with my Professor Darrin York and his group at the University of Minnesota seeks to compute accurate gas phase basicities and proton affinites of small bilogical molecules, especially those involved in phosphate-hydrolysis, in order to better understand and model these species.

Electron Energy Analysis

Professors R. D. Libby and O. C. Salter at Moravian College are developing an interesting new paradigm for teaching organic chemistry.  I am performing quantum chemical calculations to provide a connection between accurate electronic structure and the qualitative valence bond model used in their Electron Energy Analysis method.

Publications

• Range, K. Forensic Chemistry Laboratory Manual, Lock Haven Univeristy of Pennsylvania: Lock Haven, PA, 2008-2009.
• McCracken, J.; Vassiliev, I.; Yang, E.; Range, K.; Barry, B. A. “ESEEM Studies of Peptide Nitrogen Hyperfine Coupling in Tyrosyl Radicals and Model Peptides”, J. Phys. Chem. B 2007, 111, 6586–6592.
• Sibert, R.; Josowicz, M.; Porcelli, F.; Veglia, G.; Range, K.; Barry, B. A. "Proton-Coupled Electron Transfer in a Biomimetic Peptide as a Model of Enzyme Regulatory Mechanisms", J. Am. Chem. Soc. 2007, 129, 4393-4400.
• Range, K.; Ayala, I.; York, D.; Barry, B. A. ``Normal modes of redox-active tyrosine: conformation dependence and comparison to experiment'', J. Phys. Chem. B. 2006, 110, 10970-10981.
• Giese, T. J.; Gregersen, B. A.; Liu, Y.; Mayaan, E.; Moser, A.; Range, K.; Faza, O. N.; Lopez, C. S.; de Lera, A. R.; Schaftenaar, G.; Lopez, X.; Lee, T.; Karypis, G; York, D. ``QCRNA 1.0: A database of Quantum Calculations for RNA catalysis'', J. Mol. Graph. Model 2006, 25, 423-433.
• Range, K.; Lopez, C. S.; Moser, A.; York, D. ``Multi-level and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer'', J. Phys. Chem. A 2006, 110, 791-797.
• Range, K.; Riccardi, D; Cui, Q.; Elstner, M.; York, D. ``Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer'', Phys. Chem. Chem. Phys. 2005, 16, 3070-3079.
• Range, K.; Mayaan, E.; Maher, L. J., III; York, D. ``The contribution of phosphate-phosphate repulsions to the free energy of DNA bending'', Nucleic Acids Research 2005, 33, 1257-1268. (featured on the cover)
• Salter, G.; Range, K.; Salter, C. ``A virtual instrument panel and serial interface for the Parr 1672 thermometer'' J. Chem. Educ. 2005, 82, 297.
• Mayaan, E.; Range, K.; York, D. ``Structure and binding of Mg(II) ions and di-metal bridge complexes with biological phosphates and phosphoranes'' J. Biol. Inorg. Chem. 2004, 9, 807-817.
• Range, K.; McGrath, M.; Lopez, X.; York, D. ``The structure and stability of biological metaphosphate, phosphate and phosphorane compounds in the gas phase and in solution'' J. Am. Chem. Soc. 2004, 126, 1654-1665.
• Ayala, I.; Range, K.; York, D.; Barry, B. A. ``Spectroscopic properties of tyrosyl radicals in dipeptides,'' J. Am. Chem. Soc. 2002, 124, 5496-5505.
• Salter, C.; Range, K.; Salter, G. ``Laser-induced fluorescence of lightsticks,'' J. Chem. Educ. 1999, 76, 84-85.
• Range, K. An ab initio investigation of the hydrogen and methyl migrations of some trans-alkyltriazenes Honors Thesis. Moravian College (1997-1998).

Conference Presentations

• Range, K. ``Benchmark calculations of ammonium and nitrate ions in aqueous solution", Spring 2009 ACS National Meeting, Poster.
• May, B.; Whitling, J.; Range, K. ``Teaching physical chemistry using the primary literature'', 2008, Biennial Conference on Chemical Education.
• Shive, E.; Overton, B.; Range, K. ``FTIR/PCA for identification of Actinomycetes'', 2008, Lock Haven University of Pennsylvania, Celebration of Scholarship Poster Session.
• Smith, B.; Gerardi, A.; May, B.; Range, K. ``Synthesis and Electronic Structure of Metallocarbohedryne Materials'', 2008, Lock Haven University of Pennsylvania, Celebration of Scholarship Poster Session.
• “1,3 hydrogen and methyl migrations in triazenes and their carbon analogs: The search for a pure DFT solution”, 2007, Lock Haven University of Pennsylvania, Chemistry Research Poster Session.
• “FTIR/PCA identification of microbes”, 2007, Lock Haven University of Pennsylvania, Chemistry Research Poster Session.
• “1,3 hydrogen and methyl migrations in triazenes and their carbon analogs: Do the Woodward-Hoffman rules apply to nitrogen systems?”, 2007, Lock Haven University of Pennsylvania, Celebration of Scholarship, Provost’s Colloquium.
• “Exploration of Electron Energy Analysis as a method of evaluating reaction pathways”, 2007, Lock Haven University of Pennsylvania, Celebration of Scholarship, Poster.
• “1,3 sigmatropic rearrangements in triazene and their carbon analogs”, 2006, Lock Haven University of Pennsylvania, Chemistry Research Poster Session.
• ``Accurate proton affinity and gas-phase basicity values of molecules important in biocatalysis'', 231st ACS National Meeting, Poster.
• ``Electrostatics and DNA bending: A COSMO and Monte-Carlo study'', Computational Chemical Dynamics from Gas-Phase to Condensed-Phase Systems, Poster.
• ``A DFT study of the IR spectra of tyrosinate, tyrosyl radical, and some of their isotopologues,'' 225th ACS National Meeting, Poster.
• ``Recent developments towards a new DFT-based many-body molecular simulation force field,'' 222nd ACS National Meeting, Poster.