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David M. Leitner

R.C. Fuson Professor

Summary

David M. Leitner is Reynold C. Fuson Professor of Chemistry.  His current research interests include theoretical and computational studies of energy flow in molecules, particularly in biological systems, and its influence on chemical reaction kinetics and thermal transport.  Other research interests include theoretical approaches to address thermal conduction in nanoscale systems, and computational studies of terahertz spectroscopy and dynamics of solvated biomolecules.  He carried out his undergraduate studies in Chemical Engineering and Chemistry at Cornell University and received his Ph.D. in Chemical Physics at the University of Chicago working with R. S. Berry.  After one year as a postdoc with Jim Doll at Brown University, he was an NSF Postdoctoral Fellow and Alexander von Humboldt Fellow at the University of Heidelberg, where he worked with Lorenz Cederbaum, research associate at the University of Illinois at Urbana-Champaign, where he worked with Peter Wolynes, and assistant project scientist at UCSD.  He joined the Chemistry Department at UNR in 2000.   He is a Fellow of the American Physical Society and Fellow of the American Association for the Advancement of Science.

Honors and Awards

2019, Japan Society for the Promotion of Science (JSPS) Invitational Fellow
2017, Elected Fellow of the American Association for the Advancement of Science (AAAS)
2014, University of Nevada, Reno Outstanding Researcher Award
2012, Elected Fellow of the American Physical Society (APS)
2011, Hyung K. Shin Award for Excellence in Research (UNR College of Science)
2004, Mousel-Feltner Award for Excellence in Research and Creative Activity (UNR College of Liberal Arts and College of Science)
2001, Research Corporation Research Innovation Award
2000, Camille and Henry Dreyfus New Faculty Award

Research interests

How energy flows within a molecule mediates the rate at which it reacts in gas and condensed phases and in cells. We have been developing theories describing quantum mechanical energy flow in molecules and applying them to predict rates of conformational change and charge transfer reactions. This theoretical work provides a tractable approach to calculate rates of reactions involving large molecules in gas and condensed phases that goes beyond simple transition state theory predictions by incorporating contributions of intramolecular quantum energy flow and coupling to the environment.

We are also exploring energy and thermal transport at the nanoscale, including molecular junctions, proteins and nanoporous materials. An understanding of how these objects conduct heat is valuable for emerging nanotechnologies, describing and control of thermal transport in systems of biological molecules, and predicting the role of energy flow during chemical reactions in complex environments.

Biomolecule dynamics and energy flow are intimately coupled to the solvent. We have been studying by numerical simulation dynamic coupling between proteins and water molecules near the surface of the protein and confined within it. This work is motivated in part by terahertz spectroscopic studies that have been carried out on solvated proteins and saccharides, which directly probe the underlying protein-solvent interactions and dynamics.

Education

  • B.S. Chemical Engineering, B.A. Chemistry, Cornell University (1985)
  • Ph.D. Chemical Physics, The University of Chicago (1989)

Selected publications

View David Leitner's profile on Google Scholar

  • "Energy transport across interfaces in biomolecular systems," D. M. Leitner, H. D. Pandey, K. M. Reid, J. Phys. Chem. B 123, 9507 - 9524 (2019) (Feature Article).
  • "Elastic and inelastic contributions to thermal transport between chemical groups and thermal rectification in molecules," K. M. Reid, H. D. Pandey and D. M. Leitner, J. Phys. Chem. C 123, 6256 - 6264 (2019).
  • "Illuminating Fermi resonances that trigger reaction in a complex molecule," D. M. Leitner, Chem 5, 256 - 257 (2019).
  • "Molecules and the Eigenstate Thermalization Hypothesis," D. M. Leitner, Entropy 20, art. 673 (2018).
  • "Scaling of rates of vibrational energy transfer in proteins with equilibrium dynamics and entropy," K. M. Reid, T. Yamato, D. M. Leitner, J. Phys. Chem. B 122, 9331 - 9339 (2018)
  • "Vibrational states and nitrile lifetimes of cyanophenylalanine isotopomers in solution," H. D. Pandey and D. M. Leitner, J. Phys. Chem. A 122, 6856 - 6863 (2018).
  • "Hydrophobic collapse of ubiquitin generates rapid protein-water motions," H. Wirtz, S. Schäfer, C. Hoberg, K. M. Reid, D. M. Leitner, M. Havenith, Biochemistry 57, 3650 - 3657 (2018).
  • "Mapping energy transport networks in proteins," D. M. Leitner and T. Yamato, in Reviews in Computational Chemistry, A. L. Parrill, K. B. Lipkowitz, eds.; Wiley, 2018; vol. 31, Ch. 2, pp. 63 - 113.
  • "Influence of thermalization on thermal conduction through molecular junctions: Computational study of PEG oligomers," H. D. Pandey and D. M. Leitner, J. Chem. Phys. 147, art. 084701 (2017).
  • "Thermalization and thermal transport in molecules," H. D. Pandey and D. M. Leitner, J. Phys. Chem. Lett. 7, 5062 - 5067 (2016).  
  • "Water-mediated energy dynamics in a homodimeric hemoglobin," D. M. Leitner, J. Phys. Chem. B 120, 4019 - 4027 (2016).
  • "Hydrophobic collapse induces changes in the collective protein and hydration low frequency modes," T. Q. Luong, Y. Xu, E. Bründermann, D. M. Leitner, M. Havenith, Chem. Phys. Lett. 651, 1 - 7 (2016) (Frontiers Article).
  • "Scaling rules for vibrational energy transport in globular proteins," S. Buchenberg, D. M. Leitner, G. Stock, J. Phys. Chem. Lett. 7, 25 - 30 (2016).
  • "Protein-water dynamics in antifreeze protein III activity," Y. Xu, A. Bäumer, K. Meister, C. Bischak, A. L. DeVries, D. M. Leitner, M. Havenith, Chem. Phys. Lett. 647, 1 - 6 (2016) (Frontiers Article).
  • "Quantum ergodicity and energy flow in molecules," D. M. Leitner, Advances in Physics 64, 445 - 517 (2015).
  • "Asymmetric energy flow in liquid alkylbenzenes: A computational study," D. M. Leitner and H. D. Pandey, J. Chem. Phys. 143, art. 144301 (2015).
  • "Vibrational energy flow in the villin headpiece subdomain: Master equation simulations," D. M. Leitner, S. Buchenberg, P. Brettel, G. Stock, J. Chem. Phys. 142, art. 075101, pp. 1 - 9 (2015).