• I received PhD in chemistry at Ohio State University in 2001. After postdoctoral work at University of Chicago and New York University, I came to UNCW as an assistant professor in 2007.
  • Selected Publications

    Academic Article

    Year Title Altmetric
    2024-01-01 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 studyEur. J. Inorg. Chem..  27:e202300633. 2024-01-01
    2024-01-01 A molecular dynamics study of cell-penetrating peptide transportan-10 (TP10): binding, folding and insertion to transmembrane state in zwitterionic membraneBiochim. Biophys. Acta-Biomembranes.  1866:184218. 2024-01-01
    2023-01-01 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 ligandsInorg. Chim. Acta.  557:121669. 2023-01-01
    2022-01-01 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 StabilityInorg. Chim. Acta.  530:120670. 2022-01-01
    2022-01-01 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 Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPENInorg. Chem..  61:4627-4638. 2022-01-01
    2020-01-01 Exciplex formation as an approach to selective Copper (II) sensorsInorg. Chim. Acta.  506. 2020-01-01
    2020-01-01 Fluorescence and metal binding properties of the highly preorganized tetradentate ligand 2,2'-Bi-1,10-phenanthroline, and its remarkable affinity for Cadmium (II)Inorg. Chem..  59:13117-13127. 2020-01-01
    2020-01-01 Mono-N-benzyl cyclen: A highly selective, multi-functional "turn-on" fluorescence sensor for Pb2+, Hg2+, and Zn2+Polyhedron.  179. 2020-01-01
    2020-01-01 Strategies for a fluorescent sensor with receptor and fluorophore designed for the recognition of heavy metal ionsInorg. Chim. Acta.  499. 2020-01-01
    2018-01-01 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 IonEur. J. Inorg. Chem2018-01-01
    2018-01-01 Indole- based Fluorescence Sensors for both Cations and AnionsInorg. Chim. Acta.  482. 2018-01-01
    2017-07-01 Effects of Anion Coordination on the Fluorescence of a Photo-induced Electron Transfer (PET) Sensor Complexed with Metal IonsPolyhedron.  130:47. 2017-07-01
    2016-01-01 Coarse- Grained Simulations of Hemolytic Peptide -lysin Translocating Across a POPC BilayerBiochim. Biophys. Acta.  1858. 2016-01-01
    2015-01-01 Spectroscopic, structural, and thermodynamic aspects of the stereochemically active lone pair on lead (II): Structure of the lead(II)-DOTA complexPolyhedron.  91. 2015-01-01
    2014-10-01 Peptides with the same composition, hydrophobicity, and hydrophobic moment bind to phospholipid layers with different affinities.Journal of Physical Chemistry.  12462-12470. 2014-10-01
    2014-08-01 The effect of π-contacts between metal ions and tethered fluorophores on the fluorescence of PET sensors: Implications for sensor design for cations and anionsInorganic Chemistry.  53:9014. 2014-08-01
    2014-03-01 Molecular dynamics simulations of hemolytic peptide delta-lysin interacting with a POPC lipid bilayerChemical Communication.  35:783. 2014-03-01
    2014-01-01 Peptides with the same composition, hydrophobicity, and hydrophobic moment bind to phospholipid bilayers with different activitiesJ. Phys. Chem. B.  118. 2014-01-01
    2014-01-01 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 anionsInorganic Chemistry.  53. 2014-01-01
    2013-10-01 The role of fluorophore-metal interaction in photoinduced electron transfer (PET) sensors: Time-dependent density functional theory (TDDFT) studyJournal of Physical Chemistry A.  A:133345. 2013-10-01
    2013-07-01 Mechanism of chelation enhanced fluorescence in complexes of Cadmium(II). and a possible new type of anion sensorChemical Communication.  49:9749. 2013-07-01
    2013-07-01 Mechanism of chelation enhanced fluorescence in complexes of Cadmium(II). and a possible new type of anion sensorChemical Communication.  49:9749. 2013-07-01
    2013-01-01 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.Inorganic Chemistry.  52:15. 2013-01-01
    2012-09-01 Mechanism of Turn-on fluoroscent sensors for Mercury (II) in solution, and its implications for ligand designInorganic Chemistry.  51:10904. 2012-09-01
    2012-01-01 First principles studies of the electronic properties and catalytic activity of single-walled carbon nanotube doped with Pt clusters and chainsChemical Physics.  393:96. 2012-01-01
    2012-01-01 Mechanism of ‘Turn-on’ Fluorescent Sensors for Mercury(II) in Solution, and its Implications for Ligand Design.Inorg. Chem..  51:10904.. 2012-01-01
    2011-07-01 The unusual metal ion selectivity of the highly preorganized tetradentrate ligand 1,10-phenanthroline-2,9-dicarboxamide: A thermodynamic and fluorescence studyInorganic Chemistry.  50:8348. 2011-07-01
    2011-02-01 Molecular dynamics studies of transportan 10 (Tp10) interacting with a POPC bilayerJournal of physical chemistry B.  115:1188. 2011-02-01
    2009-12-01 Structural and dynamical properties of the hydrated proton from ab initio molecular dynamics performed in the complete basis set limitPhysical Review Letter.  103:238302. 2009-12-01
    2009-10-01 Hydroxide anion at the air-water interfaceChemical Physics Letter.  481:2. 2009-10-01
    2009-02-01 Ab initio molecular dynamics studies of the liquid-vapor interface of HCl solutionJournal of Physical Chemistry A.  113:2144. 2009-02-01
    2008-12-01 An efficient solution of Poisson's equation using discrete variable representation for Car-Parrinello ab initio molecular dynamics simulation with cluster boundary conditionJournal of Chemical Physics.  129:224108. 2008-12-01
    2008-06-01 Structure and proton transport mechanisms in the superprotonic phase of CsH2PO4 : An ab initio molecular dynamics studyJournal of Physical Chemistry C.  112:9917. 2008-06-01
    2007-04-01 Dynamical properties of liquid water from ab initio molecular dynamics in the complete basis set limitJournal of Chemical Physics.  126:164501. 2007-04-01
    2006-10-01 Structure of liquid water at ambient temperature from ab initio molecular dynamics in the complete basis set limitJournal of Chemical Physics.  125:154507. 2006-10-01
    2006-04-01 Ab initio molecular dynamics simulation with discrete variable representation basis sets: Techniques and application to liquid waterJournal of Physical Chemistry A.  110:5549. 2006-04-01
    2005-09-01 Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolationChemPhysChem.  6:1827. 2005-09-01
    2004-04-01 Vibrational energy levels of ozone up to dissociation revisitedJournal of Chemical Physics.  120:5859. 2004-04-01
    2004-03-01 Iterative solutions with energy selected bases for the highly excited vibrations of tetra-atomic moleculesJournal of Chemical Physics.  120:4626. 2004-03-01
    2003-01-01 Zeolite-mediated photochemical charge separation using a surface-entrapped ruthenium polypyridyl complexInorg. Chem..  42:4215.. 2003-01-01
    2002-01-01 Charge transport through novel zeolite Y membrane by a self exchange processJ. Phys. Chem..  106:11898.. 2002-01-01
    2000-01-01 Synthesis of free-standing chabazite-type filmsMicroporous and Mesoporous Materials.  38:151.. 2000-01-01


    Year Title Altmetric
    2004-01-01 Molecular dynamics: energy selected bases.  Theory of Chemical Reaction Dynamics (NATO science series). 231. 2004-01-01

    Research Overview

  • The main thrust of our research is to explore chemical reactions in complex condensed phase media via state-of-art computational methods, with particular emphases on applications relevant to nanoscience, fuel cell technology, biology and interfacial chemistry. Computational projects will be accompanied by theoretical developments in electronic structure calculations and ab initio molecular dynamics simulation.
  • Co-principal Investigator On

    Teaching Overview

  • I consider the ultimate goal of teaching is to motivate students so that they can learn on their own and become independent thinker. My primary teaching interest is physical chemistry and computational chemistry. These area of study require fair amount of background knowledge in mathematics and physics. I would love to teach students how to apply what they learned in math and physics to chemistry problems.I also believe that integrating current technology into classroom is very useful to help students understand difficult concepts in physical chemistry. In particular, effective use of the internet as a source of virtual experiment help student transform an abstract concepts into a tangible example. These examples are also listed on my class website. I am also interested in revising physical chemistry laboratory course. In particular, I'd like to incorporate my expertise in computational chemistry into CHML321 and CHML420. The main motivation behind the incorporation of computational projects is that many difficult concepts in physical chemistry can be dealt with via "in-silico" experiments, which are, otherwise, impossible through traditional "wet" experiments.
  • Full Name

  • Hee-Seung Lee