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Molecularly imprinted polymers for detection of explosives: computational study on molecular interactions of 2,6-dinitrotoluene and methacrylic acid complex
Molecularly imprinted polymers can be used for molecular recognition and design of detection devices. During molecular imprinting, a monomer, such as methacrylic acid, is used to encapsulate aExpand
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Theoretical determination of one-electron redox potentials for DNA bases, base pairs, and stacks.
  • Y. Paukku, G. Hill
  • Chemistry, Medicine
  • The journal of physical chemistry. A
  • 18 April 2011
Electron affinities, ionization potentials, and redox potentials for DNA bases, base pairs, and N-methylated derivatives are computed at the DFT/M06-2X/6-31++G(d,p) level of theory. Redox propertiesExpand
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Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
This study aims to provide simple but reliable theoretical model for monomer selection for molecular imprinting towards detection of nitroaromatic compounds. Presented data show that molecularExpand
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Interaction energies in stacked DNA bases? How important are electrostatics?
Abstract For the first time, the physical nature of intermolecular interactions between 10 DNA stacked bases has been examined by an interaction energy decomposition method based on theExpand
  • 33
IR-UV double resonance spectroscopy of xanthine.
We present resonant two-photon ionization (R2PI), UV-UV, and IR-UV double resonance spectra of xanthine seeded in a supersonic jet by laser desorption. We show that there is only one tautomer ofExpand
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Theoretical ab Initio Study of the Effects of Methylation on Structure and Stability of G:C Watson-Crick Base Pair
Abstract Methylation of DNA occurs most readily at N(3), N(7), and O(6) of purine bases and N(3) and O(2) of pyrimidines. Methylated bases are continuously formed through endogenous and exogenousExpand
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Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?
TLDR
The conventional strain energies for azetidine and phosphetane are determined within the isodesmic, homodesmotic, and hyperhomodesmosis models using self‐consistent field theory, second‐order perturbation theory, and density functional theory. Expand
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Theoretical Ab Initio Study of the Effects of Methylation on the Nature of Hydrogen Bonding in A:T Base Pair
Abstract We report the results of a theoretical ab initio study of methylation in Watson-Crick A:T base pairs. Equilibrium geometries were obtained without symmetry restrictions by the gradientExpand
  • 9
Size dependent nonlinear optical properties of silver quantum clusters
Abstract Using solution-based method, silver quantum clusters of different sizes (Ag 20 , Ag 140 and Ag 980 ) have been synthesized and their first hyper-polarizabilities were measured usingExpand
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Local and Global Electronic Effects in Single and Double Boron-Doped Carbon Nanotubes
The foreign atom doping influences the properties of carbon materials, and it is a possible way of designing materials of desired characteristics. Density functional calculations have been carriedExpand
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