Results 241 to 250 of about 106,304 (285)

A Major Advance in Crystal Structure Prediction

Angewandte Chemie - International Edition, 2008
No
Marcus A Neumann, Frank J J Leusen, John Kendrick   +2 more
exaly   +6 more sources

Crystal Structure and Prediction

Annual Review of Physical Chemistry, 2015
The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal
Thakur, Tejender S, Dubey, Ritesh, Desiraju, Gautam R   +2 more
openaire   +4 more sources

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
openaire   +5 more sources

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
openaire   +2 more sources

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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
openaire   +2 more sources

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
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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
openaire   +2 more sources

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.
openaire   +4 more sources

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.
openaire   +3 more sources