Diffusion Equation and Distance Scaling Methods of Global Optimization: Applications to Crystal Structure Prediction
- 1 April 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (17) , 2904-2918
- https://doi.org/10.1021/jp972424u
Abstract
No abstract availableKeywords
This publication has 45 references indexed in Scilit:
- Ab initio molecular packing analysisActa Crystallographica Section A Foundations of Crystallography, 1996
- Polymorphism of 7-dimethylaminocyclopenta[c]coumarin: packing analysis and generation of trial crystal structuresActa crystallographica Section B, Structural science, crystal engineering and materials, 1996
- Molecular Self-Assemblies. 4. Using Kitaigorodskii's Aufbau Principle for Quantitatively Predicting the Packing Geometry of Semiflexible Organic Molecules in Translation Monolayer AggregatesJournal of the American Chemical Society, 1994
- Molecular self-assemblies. 2. A computational method for the prediction of the structure of one-dimensional screw, glide, and inversion molecular aggregates and implications for the packing of molecules in monolayers and crystalsJournal of the American Chemical Society, 1994
- Application of the diffusion equation method for global optimization to oligopeptidesThe Journal of Physical Chemistry, 1992
- Application of the diffusion equation method of global optimization to water clustersThe Journal of Physical Chemistry, 1992
- Performance of the shift method of global minimization in searches for optimum structures of clusters of Lennard-Jones atomsThe Journal of Physical Chemistry, 1992
- Electrostatic lattice energy in ionic crystals: optimization of the convergence of Ewald seriesActa Crystallographica Section A, 1978
- The Crystal and Molecular Structure of S6 (Sulfur-6)Journal of the American Chemical Society, 1961
- On the calculation of lattice sumsPhysica, 1957