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Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions

✍ Scribed by Modesto Orozco; F.J. Luque

Book ID
103666759
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
990 KB
Volume
182
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

Optimization of solute cavities and van
Optimization of solute cavities and van der Waals parameters in ab initio MST-SCRF calculations of neutral molecules
✍ M. Bachs; F. J. Luque; Modesto Orozco πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 746 KB

The cavity used to represent the solute/water interface in Miertus-Scrocco-Tomasi self-consistent reaction field (MST-SCRF) calculations of neutral molecules has been optimized by fitting to experimental data. The study is focused on the refinement of the van der Waals radii of polar and apolar hydr

Development of optimized MST/SCRF method
Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians
✍ Modesto Orozco; M. Bachs; F. J. Luque πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 991 KB

The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The a