Publications

  1. Ersan Demiralp,Tahir Cagin, William A. Goddard III, "The MS-Q Force Field for Ceramics; Application to the Quartz-Stishovite Phase Transition and to Silica Glass", Phys. Rev. Lett. (in press).

  2. T. Cagin, J. Che, Y. Qi, Y. Zhou, E. Demiralp, G. Gao, W. A. Goddard III,, "Computational materials chemistry at the nanoscale", J. Nanoparticle Research., (in press).

  3. Ersan Demiralp, Tahir Cagin, Norman T. Huff, William A. Goddard III, "New Interatomic Potentials for Silica," Proceedings of XVIII International Congress on Glass,pp 11-15, (1998). Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond III.

  4. Norman T. Huff, Ersan Demiralp, Tahir Cagin, William A. Goddard III, "Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures", Proceedings of XVIII International Congress on Glass,pp 61-66, (1998). Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond III.

  5. Ersan Demiralp, William A. Goddard III, "Vibrational Analysis and Isotope Shifts of BEDT-TTF", Journal of Physical Chemistry 102 (14), 2466 (1998).

  6. Tahir Cagin, Ersan Demiralp, William A. Goddard III, "Pressure Induced Phase Transformations in Silica", Mat. Res. Soc. Symp. Proc. Vol 492 , 287 (1998) .

  7. Ersan Demiralp, William A. Goddard III, "Conduction Properties of the Organic Superconductor, kappa-(BEDT-TTF)_2Cu(NCS)_2, Based on Hubbard-Unrestricted Hartree-Fock Band Calculations" Physical Review B 56 (18), 11 907 (1997).

  8. Ersan Demiralp, William A. Goddard III, "Structures and Energetics Study of TTF-based Donors of Organic Superconductors", Journal of Physical Chemistry 101 (43), 8128 (1997).

  9. Ersan Demiralp, Siddharth Dasgupta, William A. Goddard III , "MSX Force-Field and Vibrational Frequencies For BEDT-TTF (Neutral and Cation)", Journal of Physical Chemistry 101 (10), 1975 (1997).

  10. Ersan Demiralp, Siddharth Dasgupta, William A. Goddard III , "The Electron-Transfer Boat-Vibration Mechanism For Superconductivity In Organic Molecules Based on BEDT-TTF~(ET) ", Journal of American Chemical Society 117, 8154 (1995).

  11. Ersan Demiralp, William A. Goddard III, "Prediction of New Donors for Organic Superconductors", Synthetic Metals72, 297 (1995).

  12. Ersan Demiralp, William A. Goddard III, "Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET)", Journal of Physical Chemistry 98 (39), 9781 (1994).

    erd@wag.caltech.edu