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Contact Information

Dept. of chemistry
and Biochemistry
University of
North Carolina
 
601 S. College Road
Wilmington, NC 28403

Office: DO 230B
Phone: 910-962-2439
e-mail: leehs[AT]uncw.edu

house

 

   Publications of Dr. Lee


27. Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: Ab initio molecular dynamics study, Timothy C. Berkelbach, Hee-Seung Lee and Mark E. Tuckerman, (submitted for publication)

26. Hydroxide anion at the air-water interface, Christopher J. Mundy, I-Feng W. Kuo, Mark E. Tuckerman, Hee-Seung Lee and Douglas J. Tobias, Chem. Phys. Lett.  481 2 (2009) (Frontiers Article)

25.  Ab initio molecular dynamics studies of the liquid-vapor interface of HCl solution, Hee-Seung Lee and Mark E. Tuckerman, J. Phys. Chem. A  113 2144 (2009)

24. An efficient solution of Poisson's equation using discrete variable representation for Car-Parrinello ab initio molecular dynamics simulation with cluster boundary condition, Hee-Seung Lee and Mark E. Tuckerman, J. Chem. Phys. 129 224108 (2008)

23. Structure and proton transport mechanisms in the superprotonic phase of CsH2PO4 : An ab initio molecular dynamics study, Hee-Seung Lee and Mark E. Tuckerman, J. Phys. Chem. C  112 9917 (2008)

22. Dynamical properties of liquid water from ab initio molecular dynamics in the complete basis set limit, Hee-Seung Lee and Mark E. Tuckerman,  J. Chem. Phys. 126 164501 (2007)

21.  Structure of liquid water at ambient temperature from ab initio molecular dynamics in the complete basis set limit, Hee-Seung Lee and Mark E. Tuckerman  J. Chem. Phys. 125 154507 (2006)

20.  Ab initio  molecular dynamics simulation with discrete variable representation basis sets: Techniques and application to liquid water, Hee-Seung Lee and Mark E. Tuckerman, J. Phys. Chem. A 110  5549 (2006)

19. Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation, Hee-Seung Lee, Mark E. Tuckerman and Glenn J. Martyna, ChemPhysChem 6 1827 (2005)

18. Vibrational energy levels of ozone up to dissociation revisited, Hee-Seung Lee and John C. Light, J. Chem. Phys. 120 5859 (2004)

17. Iterative solutions with energy selected bases for the highly excited vibrations of tetra-atomic molecules, Hee-Seung Lee and John C. Light, J. Chem. Phys.  120 4626 (2004)

16. Molecular dynamics: energy selected bases, John C. Light and Hee-Seung Lee, in Theory of Chemical Reaction Dynamics (NATO Science Series II) Ed. A. Lagana and G. Lendvay, Kluwer (2004)

15. Symmetry-adapted direct product discrete variable representation for the coupled angular momentum operator: Application to the vibrations of (CO2)2,  Hee-Seung Lee, Hua Chen and John C. Light, J. Chem. Phys. 119 4187 (2003)

14. Molecular vibrations: Iterative solution with energy selected bases,  Hee-Seung Lee and John C. Light,  J. Chem. Phys. 118  3458 (2003)

13. Theoretical studies of the vibrational states of Ne2SH and Ne2OH (A2Σ+),  Hee-Seung Lee and Anne B. McCoy, J. Chem. Phys. 116  9677 (2002)

12. Theoretical studies of rotational and spin-orbit predissociation of the NeXH (X 2Π, X=O,S) van der Waals complexes,  Hee-Seung Lee and Anne B. McCoy, Phys. Chem. Chem. Phys. 4 1564 (2002)

11. Studies of large amplitude motions in weakly bound complexes using diffusion Monte Carlo, Anne B. McCoy and Hee-Seung Lee, in Wide-Amplitude Rovibrational Bound Bound states in Polyatomic Molecules  Ed. M. M. Law, J. Connor and I. Kozin, CCP6 (2002)

10. Quantum Monte Carlo studies on the structure and spectroscopy of the NenOH ( A2Σ+, n=1-4) van der Waals complexes,  Hee-Seung Lee and Anne B. McCoy,  J. Chem. Phys. 114 10278 (2001)

9. Theoretical studies of the X 2Π and A 2Σ+ states of the NeSH and HeSH complexes, Slawomir. M. Cybulski, Rafal. R. Toczylowski, Hee-Seung Lee and Anne. B. McCoy, J. Chem. Phys. 113 9549 (2000)

8. Theoretical studies of the  X 2Π and A 2Σ+ states of the NeOH and HeOH complexes, Hee-Seung Lee, Anne. B. McCoy, Rafal. R. Toczylowski and Slawomir. M. Cybulski,  J. Chem. Phys. 113 5736 (2000)

7. The structure of floppy molecules: the RgXH/D (Rg=Ar,Ne and Kr, X=O or S) family of complexes, Christopher C. Carter, Hee-Seung Lee, Anne B. McCoy and Terry A. Miller,  J. Mol. Struct. 525 1 (2000) (Review Article)

6. An empirical potential energy surface for NeOH/D complexes, Hee-Seung Lee, Anne B. McCoy, Larry B. Harding, Christopher C. Carter and Terry A. Miller,  J. Chem. Phys. 111 10053 (1999)

5. Structure and spectroscopy of NenSH( A2Σ+) complexes using adiabatic diffusion Monte Carlo (ADMC), Hee-Seung Lee, John M. Herbert and Anne B. McCoy, J. Chem. Phys. 111  9203 (1999)

4. Adiabatic diffusion Monte Carlo approach for studies of ground and excited states properties of van der Waals complexes, Hee-Seung Lee, John M. Herbert and Anne B. McCoy, J. Chem. Phys. 110 5481 (1999)

3.  High resolution electronic spectroscopy and an empirical potential energy surface for NeSH/D, Christopher C. Carter, Terry A. Miller, Hee-Seung Lee, Anne B. McCoy and Edward F. Hayes, J. Chem. Phys. 110 5065 (1999)

2. High resolution electronic spectroscopy for KrOH/D and an empirical potential energy surface,  Christopher C. Carter, Terry A. Miller, Hee-Seung Lee, Prakashan P. Korambath, Anne B. McCoy and Edward F. Hayes, J. Chem. Phys. 110 5065 (1999)

1. Excitation mechanism in the collision-induced dissociation of methane molecular ion at kiloelectronvolt translational energy,  Hee-Seung Lee and Myoung Soo Kim,  J. Phys. Chem. 100 1459 (1996)