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Filters: Keyword is INITIO MOLECULAR-DYNAMICS  [Clear All Filters]
2009
Croteau, T. ; Bertram, A. K. ; Patey, G. N. Simulation Of Water Adsorption On Kaolinite Under Atmospheric Conditions. Journal of Physical Chemistry A 2009, 113, 7826-7833.
2006
Liu, L. V. ; Tian, W. Q. ; Wang*, Y. A. Ozonization At The Vacancy Defect Site Of The Single-Walled Carbon Nanotube. J. Phys. Chem. B 2006, 110, 13037-13044.
2005
Tian, W. Q. ; Wang*, Y. A. Dynamics Of The Staudinger Reaction. J. Chem. Theory Comput. 2005, 1, 353-362.
2004
Zhou, B. J. ; Wang, Y. A. ; Carter*, E. A. Transferable Local Pseudopotentials Derived Via Inversion Of The Kohn-Sham Equations In A Bulk Environment. Phys. Rev. B 2004, 69, 125109.
2002
Vlieg, E. ; Driver, S. M. ; Goedtkindt, P. ; Knight, P. J. ; Liu, W. ; Ludecke, J. ; Mitchell, K. A. R. ; Murashov, V. ; Robinson, I. K. ; de Vries, S. A. ; Woodruff, D. P. Structure Determination Of Cu(410)-O Using X-Ray Diffraction And Dft Calculations. Surface Science 2002, 516, 16-32.