Selected Publications
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Academic Article
- 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. Eur. J. Inorg. Chem.. 27:e202300633. 2024-01-01
- A molecular dynamics study of cell-penetrating peptide transportan-10 (TP10): binding, folding and insertion to transmembrane state in zwitterionic membrane. Biochim. Biophys. Acta-Biomembranes. 1866:184218. 2024-01-01
- 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 ligands. Inorg. Chim. Acta. 557:121669. 2023-01-01
- 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 Stability. Inorg. Chim. Acta. 530:120670. 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 TPEN. Inorg. Chem.. 61:4627-4638. 2022-01-01
- Exciplex formation as an approach to selective Copper (II) sensors. Inorg. Chim. Acta. 506. 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
- Mono-N-benzyl cyclen: A highly selective, multi-functional "turn-on" fluorescence sensor for Pb2+, Hg2+, and Zn2+. Polyhedron. 179. 2020-01-01
- Strategies for a fluorescent sensor with receptor and fluorophore designed for the recognition of heavy metal ions. Inorg. Chim. Acta. 499. 2020-01-01
- 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 Ion. Eur. J. Inorg. Chem. 2018-01-01
- Indole- based Fluorescence Sensors for both Cations and Anions. Inorg. Chim. Acta. 482. 2018-01-01
- Effects of Anion Coordination on the Fluorescence of a Photo-induced Electron Transfer (PET) Sensor Complexed with Metal Ions. Polyhedron. 130:47. 2017-07-01
- Coarse- Grained Simulations of Hemolytic Peptide -lysin Translocating Across a POPC Bilayer. Biochim. Biophys. Acta. 1858. 2016-01-01
- Spectroscopic, structural, and thermodynamic aspects of the stereochemically active lone pair on lead (II): Structure of the lead(II)-DOTA complex. Polyhedron. 91. 2015-01-01
- 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
- The effect of π-contacts between metal ions and tethered fluorophores on the fluorescence of PET sensors: Implications for sensor design for cations and anions. Inorganic Chemistry. 53:9014. 2014-08-01
- Molecular dynamics simulations of hemolytic peptide delta-lysin interacting with a POPC lipid bilayer. Chemical Communication. 35:783. 2014-03-01
- Peptides with the same composition, hydrophobicity, and hydrophobic moment bind to phospholipid bilayers with different activities. J. Phys. Chem. B. 118. 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 anions. Inorganic Chemistry. 53. 2014-01-01
- The role of fluorophore-metal interaction in photoinduced electron transfer (PET) sensors: Time-dependent density functional theory (TDDFT) study. Journal of Physical Chemistry A. A:133345. 2013-10-01
- Mechanism of chelation enhanced fluorescence in complexes of Cadmium(II). and a possible new type of anion sensor. Chemical Communication. 49:9749. 2013-07-01
- Mechanism of chelation enhanced fluorescence in complexes of Cadmium(II). and a possible new type of anion sensor. Chemical Communication. 49:9749. 2013-07-01
- 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
- Mechanism of Turn-on fluoroscent sensors for Mercury (II) in solution, and its implications for ligand design. Inorganic Chemistry. 51:10904. 2012-09-01
- First principles studies of the electronic properties and catalytic activity of single-walled carbon nanotube doped with Pt clusters and chains. Chemical Physics. 393:96. 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
- The unusual metal ion selectivity of the highly preorganized tetradentrate ligand 1,10-phenanthroline-2,9-dicarboxamide: A thermodynamic and fluorescence study. Inorganic Chemistry. 50:8348. 2011-07-01
- Molecular dynamics studies of transportan 10 (Tp10) interacting with a POPC bilayer. Journal of physical chemistry B. 115:1188. 2011-02-01
- Structural and dynamical properties of the hydrated proton from ab initio molecular dynamics performed in the complete basis set limit. Physical Review Letter. 103:238302. 2009-12-01
- Hydroxide anion at the air-water interface. Chemical Physics Letter. 481:2. 2009-10-01
- Ab initio molecular dynamics studies of the liquid-vapor interface of HCl solution. Journal of Physical Chemistry A. 113:2144. 2009-02-01
- An efficient solution of Poisson's equation using discrete variable representation for Car-Parrinello ab initio molecular dynamics simulation with cluster boundary condition. Journal of Chemical Physics. 129:224108. 2008-12-01
- Structure and proton transport mechanisms in the superprotonic phase of CsH2PO4 : An ab initio molecular dynamics study. Journal of Physical Chemistry C. 112:9917. 2008-06-01
- Dynamical properties of liquid water from ab initio molecular dynamics in the complete basis set limit. Journal of Chemical Physics. 126:164501. 2007-04-01
- Structure of liquid water at ambient temperature from ab initio molecular dynamics in the complete basis set limit. Journal of Chemical Physics. 125:154507. 2006-10-01
- Ab initio molecular dynamics simulation with discrete variable representation basis sets: Techniques and application to liquid water. Journal of Physical Chemistry A. 110:5549. 2006-04-01
- Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation. ChemPhysChem. 6:1827. 2005-09-01
- Vibrational energy levels of ozone up to dissociation revisited. Journal of Chemical Physics. 120:5859. 2004-04-01
- Iterative solutions with energy selected bases for the highly excited vibrations of tetra-atomic molecules. Journal of Chemical Physics. 120:4626. 2004-03-01
- Zeolite-mediated photochemical charge separation using a surface-entrapped ruthenium polypyridyl complex. Inorg. Chem.. 42:4215.. 2003-01-01
- Charge transport through novel zeolite Y membrane by a self exchange process. J. Phys. Chem.. 106:11898.. 2002-01-01
- Synthesis of free-standing chabazite-type films. Microporous and Mesoporous Materials. 38:151.. 2000-01-01
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Chapter
- Molecular dynamics: energy selected bases. Theory of Chemical Reaction Dynamics (NATO science series). 231. 2004-01-01