Browsing by Author PHILPOTT,MICHAEL R

Showing results 1 to 13 of 13
Issue DateTitleAuthor(s)
Dec-2000Ab initio molecular dynamics simulation of LiBr association in waterIzvekov, S.; Philpott, M.R. 
Jun-2000Ab initio simulation of metal cluster surrounded by electrolyteIzvekov, S.; Philpott, M.R. ; Eglitis, R.I.
2000Atomistic modeling and simulationPhilpott, M.R. 
Aug-2004Computational Materials: PrefaceFeng, Y.P. ; Chen, K. ; Philpott, M.R. ; Srolovitz, D.; Wu, P.
2002Computer modelling of metal dissolution in the presence of aqueous electrolyteEglitis, R.I.; Philpott, M.R. 
Aug-2004Electronic structure of bulk and (0 0 1) surface layers of pyrite FeS 2Cai, J. ; Philpott, M.R. 
30-Oct-2006Electronic structure of dimetallocene molecules: Dizincocene Zn2(η5-C5Me5) 2Philpott, M.R. ; Kawazoe, Y.
20-Nov-2006Evolution of the dizincocene metal-metal bond in the series Zn2L2 where L = H, CH3, F, η5-C5H5Philpott, M.R. ; Kawazoe, Y.
Jun-2000Metal dissolution in aqueous electrolyte Semi-empirical Hartree-Fock and ab initio MD calculationsEglitis, R.I.; Izvekov, S.V.; Philpott, M.R. 
2001Modeling metal dissolution in aqueous electrolyte: Hartree-fock and molecular dynamics calculationsEglitis, R.I.; Izvekov, S.V.; Philpott, M.R. 
22-Jan-2004Molecular dynamics simulation of water in a contact with an iron pyrite FeS 2 surfacePhilpott, M.R. ; Goliney, I.Y.; Lin, T.T.
11-Oct-2006Semiconductor-metal transition of pyrite FeS2 under high pressure by full-potential linearized-augmented plane wave calculationsCai, J.; Goliney, I.; Philpott, M.R. 
11-Sep-2006The electronic structure of the dizincocene corePhilpott, M.R. ; Kawazoe, Y.