WebFeb 18, 2015 · The CrystalPredictor algorithm (Karamertzanis & Pantelides, 2007, 2005 Habgood et al., 2015) is a global search algorithm based on a large number of gradient-based local minimizations starting... WebProfessors Claire Adjiman & Costas Pantelides at Imperial College London are acknowledged for sharing with us the CrystalPredictor and CrystalOptimizer programs. The CSP computational software is developed under EPSRC grant EP/K039229/1. Calculations were performed on University College London's Myriad and Kathleen High Performance …

Ab initio crystal structure prediction - I. Rigid molecules

WebCrystalPredictor [16] (and, in the case of ampicillin, the Global Lattice Energy Explorer code [17]) to perform a quasi-random sampling of unit cells and molecular posi-tions within the most commonly observed S ohnke space groups, all with one molecule (geometry optimized us-ing DFT with the hybrid B3LYP functional [18, 19]) in WebJan 20, 2007 · The CrystalPredictor algorithm (Karamertzanis & Pantelides, 2007, 2005Habgood et al., 2015) is a global search algorithm based on a large number of … susan willett obituary

Reducing crystal structure overprediction of ibuprofen with large …

WebCurrently, organic crystal structure prediction (CSP) methods are based on searching for the most thermodynamically stable crystal structure, making various approximations in … WebFeb 1, 2005 · A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global... WebIntroduction Crystal structure prediction (CSP) methods have seen signif- icant progress in the past decade, with molecules of a size and flexibility relevant to pharmaceutical industry now within the practical reach of existing approaches and software (Price et al., 2016). susan williams life insurance