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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


51. A maximally preorganized tetra-pyridyl ligand. Rigid five-membered chelate rings enhance selectivity for large metal ions, such as Th(IV), UO22+ and Lanthanides. A DFT and Thermodynamic study., Stuart Uritis, Randolph Thummel, S. Bart Jones, Hee-Seung Lee and Robert D. Hancock. Eur. J. Inorg. Chem. 27, e202300633 (2024)

50. A molecular dynamics study of cell-penetrating peptide transportan-10 (TP10): binding, folding and insertion to transmembrane state in zwitterionic membrane, Ashley L. Bennett, Kristen N. Cranford, Austin L. Bates, Christopher R. Sabatini, and Hee-Seung Lee. Biochim. Biophys. Acta-Biomembranes. 1866, 184218 (2024)

49. Complexation of Lanthanide(III) and Yttrium(III) cations with terpyridyl, dipyridoacridine, and 1,10-phenanthroline in aqueous solution. Importance of covalence in metal-ligand bonding in complexes of lanthanides with nitrogen donor ligands, Kyle J. Bennett, Austin L. Bates, Ashley N. Carolan, S. Bart Jones, Hee-Seung Lee and Robert D. Hancock. Inorg. Chim. Acta. 557, 121669 (2023)

48. Evidence for participation of 4f and 5d orbitals in Lanthanide metal-ligand bonding, and that Y(III) has less of this complex-stabilizing ability. A thermodynamics, spectroscopic and DFT study of their complexation by the nitrogen donor ligand TPEN, Brady S. Zanella, S. Bart Jones, Hee-Seung Lee and Robert D. Hancock. Inorg. Chem. 61, 4627 (2022)

47. A study of the complexes of Hg(II) with polypyridyl Ligands by fluorescence, absorbance spectroscopy, and DFT calculations. The effect of ligand preorganization and relativistic effects on complex stability, Stuart Uritis, Randolph P. Thummel, Hee-Seung Lee, and Robert D. Hancock. Inorg. Chim. Acta 530 120670 (2022)

 46. Fluorescence and metal binding properties of the highly preorganized tetradentate ligand 2,2'-Bi-1,10-phenanthroline, and its remarkable affinity for Cadmium (II). Lynsay E. Tucker, Galen C. Littman, Stuart Uritis, Joseph W. Nugent, Randolph P. Thummel, Joseph H. Reibenspies, S. Bart Jones, Hee-Seung Lee and Robert D. Hancock. Inorg. Chem. 59 13117 (2020)

45. Exciplex formation as an approach to selective Copper (II) sensors, Bruna Correia, Thosmas R. Brown, Joseph H. Reisbenspies, Hee-Seung Lee and Robert D. Hancock. Inorg.  Chim. Acta 506 119544 (2020)

44. Mono-N-benzyl cyclen: A highly selective, multi-functional "turn-on" fluorescence sensor for Pb2+, Hg2+, and Zn2+. Bruna B. Correia, Thomas R. Brown, Hee-Seung Lee, Joseph H. Ribenspies and Robert D. Hancock. Polyhedron 179 114366 (2020)

 43. Strategies for a fluorescent sensor with a receptor and a tethered fluorophore designed for the recognition of heavy metal ions, Justin C. Deems, Joseph H. Reibenspies, Hee-Seung Lee and Robert D. Hancock. Inorg.  Chim. Acta 499 119181 (2020)

42. Exciplex formation and aggregation induced emission in Di-(N-benzyl)-cyclen: Selective fluorescence with lead (II), and as the cadmium (II) complex, with the chloride ion, Bruna Correia, Thomas R. Brown, Joseph H. Reibenspies, Hee-Seung Lee and Robert D. Hancock  Eur. J. Inorg. Chem. 2018, 3736 (2018)

 41. Indole-based fluoroscence sensors for both cations and anions, Benjamin E. Colenda, Hee-Seung Lee, Joseph H. Reibenspies, and Robert D. Hancock Inorg. Chim. Acta. 482 478 (2018)

40. Effect of anion coordination on the fluorescence of a photo-induced electron transfer (PET) sensor complexed with metal ions. Joseph W. Nugent, Hyunjung Lee, Joseph H. Reibenspies, Hee-Seung Lee and Robert D. Hancock. Polyhedron 130 47 (2017)

39. Coarse-grained simulations of hemolytic peptide d-lysin interacting with a POPC lipid bilayer, Mariah J. King, Ashley M. Bennett, Paulo F. Almeida and Hee-Seung Lee   Biochim. Biophys. Acta - Biomembrane 1858 3182 (2016)

38. Spectroscopic, structural, and thermodynamic aspects of the stereochemically active lone pair on lead (II): Structure of the lead(II)-DOTA complex. Joseph W. Nugent, Hee-Seung Lee, Joseph H. Reibenspies and Robert D. Hancock. Polyhedron 91 120 (2015)

37. Peptides with the same composition, hydrophobicity, and hydrophobic moment bind to phospholipid bilayer with different affinity. Melissa A. Cherry, Sarah Higgins, Hilary Melroy, Hee-Seung Lee and Antje Pokorny  J. Phys. Chem. B 118 12462 (2014)

36. The possible role of  π-contacts between metal ions and tethered fluorophores in controlling chelation enhanced fluorescence in fluorescent sensors: Implications for sensor design for cations and anions, Joseph W. Nugent, Hyunjung Lee, Hee-Seung Lee, Joseph H. Reibenspies, and Robert D. Hancock  Inorg. Chem. 53 9014 (2014)

35. Molecular dynamics simulations of hemolytic peptide delta-lysin interacting with a POPC lipid bilayer, Kim M. Lorello, Alex J. Kreutzberger, Allison M. King and Hee-Seung Lee  Bull. Kor. Chem. Soc. 35 783 (2014) - M. S. Kim Festschrift

34. The role of fluorophore-metal interaction in photoinduced electron transfer (PET) sensors: Time-dependent density functional theory (TDDFT)  study, Hyunjung Lee, Robert D. Hancock and Hee-Seung Lee   J. Phys. Chem. A  117 13345 (2013)- Terry A. Miller Festschrift

33. Mechanism of chelation enhanced fluorescence in complexes of Cadmium(II), and a possible new type of anion sensor, Joseph W. Nugent, Hyunjung Lee, Hee-Seung Lee, Joseph H. Reibenspies and Robert D. Hancock   Chem. Comm. 49 9749 (2013)

32.  Selectivity of the Highly Preorganized Tetradentate Ligand 2,9-Di- (pyrid-2-yl)- 1,10-phenanthroline for Metal ions in Aqueous Solution, including Lanthanide(III) ions and the Uranyl(VI) cation. Ashley N. Carolan, Gregory M. Cockrell, Neil J. Williams, Gang Zhang, Donald G. VanDerveer, Hee-Seung Lee, Randolph P. Thummel and Robert D. Hancock. Inorg. Chem.  52  15 (2013)

31.  Mechanism of "Turn-on" fluorescence sensors for Mercury (II) in solution and its implications for ligand designs,  Hyunjung Lee, Hee-Seung Lee, Joseph H. Reibenspies and Robert D. Hancock.  Inorg. Chem. 51 10904 (2012)

30.  First principles studies of the electronic properties and catalytic activity of a single-walled carbon nanotube doped with Pt-clusters and chains, Kayla E. Hayes and Hee-Seung Lee, Chem. Phys.  392  96 (2012)

29. The unusual metal ion selectivities of the highly preorganized tetradentrate ligand 1,10-phenanthroline -2,9-decarboxamide. A thermodynamic and fluorescence study, Danielle Merrill, James Harrington, Hee-Seung Lee and Robert D. Hancock. Inorg. Chem. 50  8348 (2011)

28. Molecular dynamics studies of Transportan 10 (Tp10) interacting with a POPC lipid bilayer, Christina  M. Dunkin, Antje Pokorny, Paulo F. Almeida and Hee-Seung Lee, J. Phys. Chem. B,  115 1188 (2011)

27. Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: A first-principles molecular dynamics study, Timothy C. Berkelbach, Hee-Seung Lee and Mark E. Tuckerman, Phys. Rev. Lett. 103 238302 (2009)

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)