Title: Excess Electron Localization in Solvated DNA Bases
Author(s): Smyth M., Kohanoff J.J,
Physical Review Letters, 106, pp. 238108- (June 10 2011)
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
Title: A tight binding model for water
Author(s): Paxton A.T., Kohanoff J.J.
Journal of Chemical Physics, 134, No. 4, Art. No. 044130 (2011)
We demonstrate for the first time a tight binding model for water incorporating polarizable oxygen atoms. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semiempirical hamiltonians, is that we reproduce the almost two-fold increase in molecular dipole moment as clusters are built up towards the limit of bulk liquid. We concentrate on properties of liquid water, particularly dielectric constant and self diffusion coefficient, which are very well rendered in comparison with experiment. Finally we comment on the question of the contrasting densities of water and ice which is central to an understanding of the subtleties of the hydrogen bond.
Title: Dry Excess Electrons in Room Temperature
Author(s): Margulis C.J., Annapureddy H.V.R., De Biase P.M., Coker D., Kohanoff J.J., Del Pópolo M.G.
Journal of the American Chemical Society, 133, pp. 20186- (2011)
Title: Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional
Author(s): Kohanoff J.J., Pinilla C., Youngs T.G.A., Artacho E., Soler J.M
Journal of Chemical Physics, 135, pp. 154505- (2011)Abstract
Title: On the treatment of
singularities of the Watson Hamiltonian for nonlinear molecule
Author(s): Scivetti I., Kohanoff J.J., Gidopoulos N.I.
International Journal of Quantum Chemistry, 111, pp. 307- (2011)Abstract
Title: Ab Initio
Studies of H-Bonded Systems: The Cases of Ferroelectric KH2PO4 and
Author(s): Koval S., Lasave J., Migoni R.L, Kohanoff J.J, Dalal N.S
Ferroelectrics - Characterization and
Modeling (Mickaël Lallart (Ed.)) (2011)Abstract