John Tully

Research 

The objective of our research is to achieve a theoretical understanding at the molecular level of dynamical processes such as energy transfer and chemical reaction in the gas phase, at surfaces, in condensed-phases, and in biological environments. This entails both the development of novel theoretical and computational tools, as well as their application to exciting chemical problems, with direct coupling to experiments wherever possible. Current theoretical activities include mixed quantum-classical dynamics, nonadiabatic path integrals and constrained density functional theory for computing “diabatic” excited electronic states. One ongoing application is the simulation of chemical dynamics at metal surfaces, a challenge because of the importance of nonadiabatic excitation of conductions electrons. This is illustrated in the contour diagram, which shows the negative charge on a nitric oxide molecule as it approaches a gold surface. The strong dependence on N—O bond length underlies the high efficiency of vibrational to electronic energy transfer in this system.

Education

B.S. Yale University, 1964
Ph.D. University of Chicago, 1968
National Science Foundation Postdoctoral Fellow, University of Colorado and Yale University, 1968-70
Member of Technical Staff, Bell Laboratories, 1970-96 (Head, Materials Chemistry Research Department, 1985-96)

Honors

• Fellow, American Physical Society, 1978
• AT&T Bell Laboratories Distinguished Technical Staff Award, 1982
• AT&T Bell Laboratories Affirmative Action Award, 1992
• Fellow, American Association for the Advancement of Science 1992
• American Chemical Society Peter Debye Award in Physical Chemistry, 1995
• Fellow, American Academy of Arts and Sciences, 1997
• Member, U. S. National Academy of Sciences, 1997 
• Member, Connecticut Academy of Science and Engineering, 1998
• American Chemical Society Madison Marshall Award, 1999
• Member, International Academy of Quantum Molecular Sciences, 2000
• Special Issue of the Journal of Physical Chemistry: “John C. Tully Festschrift,” 2002
• American Chemical Society Award in Theoretical Chemistry, 2004
• John Simon Guggenheim Memorial Foundation Fellow, 2005
• Maurice Shock Visiting Fellow, University College, Oxford University, 2005
• American Chemical Society Ira Remsen Award, 2008
• Inaugural Fellow, American Chemical Society, 2009
• Joseph O. Hirschfelder Prize in Theoretical Chemistry, 2010
• Irish 100 Education Award, 2012
• Alexander von Humboldt Research Award, 2013

Recent Publications

J. C. Tully. Nonadiabatic dynamics theory, J. Chem. Phys. 2012, 137, 22A301.

P. Shushkov and J. C. Tully. Ring polymer molecular dynamics with surface hopping, J. Chem. Phys. 2012, 137, 22A549.

F. A. Evangelista, P. Shushkov and J. C. Tully. Orthogonality constrained density functional theory for electronic excited states, J. Phys. Chem. A, 2013, 117, 7378-7392.

Y. Guo, S. Sekharan, J. Liu, V. S. Batista, J. C. Tully and E. C. Y. Yan. Unusual kinetics of thermal decay of dim-light photoreceptors in vertebrate vision, Proc. Nat. Acad. Sci. 2014, 111, 10438-10443.

M. Askerka, R. J. Maurer, V. S. Batista and J. C. Tully. Role of tensorial electronic friction in energy transfer at metal surfaces, Phys. Rev. Lett. 2016, 116, 217601.