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Crystal polymorphism and crystal structure prediction
2006Abstract Organic molecules can provide an almost infinite variability in shape and electrical polarisation, and the solid state has a high degree of structuring and anisotropy. These are the reasons why much is expected from structure-activity relationships in solid-state chemistry, with promise for constructing a wide range of diverse ...
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From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape
Physical Chemistry Chemical Physics, 2008Many organic molecules are emerging as having many crystalline forms, including polymorphs and solvates, as more techniques are being used to generate and characterise the organic solid state. The fundamental scientific and industrial interest in controlling crystallisation is inspiring the development of computational methods of predicting which ...
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In most NMR crystallography applications experimental techniques are used to build an appropriate structural model, which can be later refined using quantum-chemical calculations. In some cases, this can be viewed as an obstacle, in particular when structural constraints extracted from the experimental data are ambiguous or not abundant enough.
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Modelling and Predicting Crystal Structures
Interdisciplinary Science Reviews, 2015Computational methods are now used widely and successfully in modelling and predicting the structure of matter at the atomic level. This article describes their development over the last five decades and surveys the current status of their application to both inorganic and organic solids and nano-structures.
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Prediction of mineral crystal structures
Solid State Ionics, 1983Abstract The aim of our work has been to develop a computer simulation technique that can predict the structure of minerals. The basis of the technique is energy minimisation, i.e. all structural parameters are varied until the configuration with the lowest lattice energy is achieved; the initial configuration usually corresponds to an “ideal ...
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Simulating and predicting crystal structures
Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences, 1993We summarize the computational techniques used in modelling crystal structures. Special attention is paid to energy minimization methodologies and more sophisticated simulated annealing techniques. We describe recent applications to the refinement of the structures of novel microporous catalysts and to the generation of the structures of ...
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Topological materials discovery from crystal symmetry
Nature Reviews Materials, 2021Benjamin J Wieder +2 more
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Crystal Engineering of Pharmaceutical Cocrystals in the Discovery and Development of Improved Drugs
Chemical Reviews, 2022Geetha Bolla +2 more
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