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Updates: (10th July 2008) -- Developers

What is Webprop?

Webprop is a Web interface for performing ab initio one-electron property evalulation (at present ESP and ED) along with automatic topography calculation. For details on the calculations and the methods used please see the following references:
  1. Program UNIPROP, the molecular property calculation package developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; see S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992).
  2. P. Balanarayan and Shridhar R. Gadre, J. Chem. Phys., Vol. 119, No. 10, pp. 5037–5043 (2005).
  3. Ab initio Quality One-electron Properties of Large Molecules: Development and Testing of Molecular Tailoring Approach K. Babu and Shridhar R. Gadre J. Comput. Chem. 24, 484, (2003).
  4. Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals K. Babu, V. Ganesh, S. R. Gadre and N. E. Ghermani Theor. Chem. Acc. 111, 255 (2004).
  5. Molecular Tailoring Approach for geometry optimization of large Molecules: Energy Evaluation and Parallezation strategies V. Ganesh, R. K. Dongare, P. Balanarayan and S. R. Gadre J. Chem. Phys. 125, 104109 (2006).

Instructions for Using Webprop: