Prediction of inorganic crystal framework structures Part 2: Using a genetic algorithm and a direct approach to exclusion zones

Literature Information

Publication Date 2004-03-03
DOI 10.1039/B315216M
Impact Factor 3.676
Authors

Scott M. Woodley


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Abstract

A genetic algorithm has been used to generate crystal framework structures, including that of sodalite and chabazite, from the knowledge of only the unit cell dimensions, constituent elements and by defining exclusion zones–regions within the unit cell where the constituent elements are forbidden, as opposed to being discouraged. We present details of a direct approach to restricting the possible location of the constituent ions and compare its success rate, of generating the target framework, with an indirect approach reported in Part 1.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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