Results 211 to 220 of about 101,057 (252)

Progress in Crystal Structure Prediction

Chemistry – A European Journal, 2011
AbstractThe results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures.
Kendrick, John, Leusen, Frank J.J., Neumann, M.A., van de Streek, J.   +3 more
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Collaborative crystal structure prediction

Expert Systems with Applications, 2016
Machine learning based crystal structure prediction algorithms are proposed.Ionic substitution probabilities are refined by matrix factorization techniques.Using priors for implicit chemical property, probability model is further revised. The prediction of crystal structures is one of the most essential challenges in designing novel functional ...
Sangheum Hwang, Jiho Yoo, Chanhee Lee, Sang Hyun Lee   +3 more
openaire   +1 more source

Crystal Structure Prediction for Eniluracil

Journal of Pharmaceutical Sciences, 2001
State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs molecular structure and lattice energy calculations into ...
M, Sacchetti, P G, Varlashkin, S T, Long, R W, Lancaster   +3 more
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USPEX—Evolutionary crystal structure prediction

Computer Physics Communications, 2006
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Colin W. Glass, Artem R. Oganov, Nikolaus Hansen   +2 more
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Prediction of crystal structures

Journal of the Chemical Society, Dalton Transactions, 1996
The atom–atom potential method has been demonstrated to quantify intermolecular interactions in molecular crystals of organometallic compounds. A sufficiently general minimization program with a robust steepest-descent algorithm has been used successfully to show that experimentally determined crystal structures correspond to energy minima.
Martin U. Schmidt, Ulli Englert
openaire   +1 more source

Optimality guarantees for crystal structure prediction

Nature, 2023
Crystalline materials enable essential technologies, and their properties are determined by their structures. Crystal structure prediction can thus play a central part in the design of new functional materials1,2. Researchers have developed efficient heuristics to identify structural minima on the potential energy surface3-5. Although these methods can
Vladimir V. Gusev, Duncan Adamson, Argyrios Deligkas, Dmytro Antypov, Christopher M. Collins 0003, Piotr Krysta, Igor Potapov, George R. Darling, Matthew S. Dyer, Paul G. Spirakis, Matthew J. Rosseinsky   +10 more
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Crystal structure predictions for acetic acid

Journal of Computational Chemistry, 1998
Possible crystal structures of acetic acid were generated, considering eight space groups and assuming one molecule in the asymmetric unit. Our grid-search method was compared with a Monte Carlo approach as implemented in the Biosym/MSI Polymorph Predictor. This revealed no sampling deficiencies. A large number of possible crystal structures were found
Wijnand T. M. Mooij, Bouke P. van Eijck, Sarah L. Price, Paul Verwer, Jan Kroon   +4 more
openaire   +1 more source

Crystal structure prediction of magnetic materials

Journal of Physics: Condensed Matter, 2020
Abstract We present a methodology to predict magnetic systems using ab initio methods. By employing crystal structure method and spin-polarized calculations, we explore the relation between crystalline structures and their magnetic properties.
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Crystal structure prediction of rigid molecules

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016
A non-polarizable force field based on atomic multipoles fit to reproduce experimental crystal properties andab initiogas-phase dimers is described. The Ewald method is used to calculate both long-range electrostatic and 1/r6dispersion energies of crystals.
Dennis M, Elking, Laszlo, Fusti-Molnar, Anthony, Nichols   +2 more
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Are crystal structures predictable?

Chemical Communications, 2003
The one-word answer to the title question is still “No”, although at certain levels of discussion a “Maybe”, or even a conditional “Yes”, may be entertained as possible responses.
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