Results 251 to 260 of about 106,304 (285)
Some of the next articles are maybe not open access.
Crystal structure prediction of rigid molecules
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016A 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 +2 more
openaire +2 more sources
Crystal structure predictions for acetic acid
Journal of Computational Chemistry, 1998Possible 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 +4 more
openaire +1 more source
Prediction of the structure of an organic crystal
Materials Research Bulletin, 1972Abstract The paper outlines the atom-atom potentials method, which finds application in the calculations of the interaction energy of neutral molecules. It is shown that the method is most directly applied to obtain the potential energy and equilibrium structure of molecular crystals.
A.I. Kitaigorodsky, K.V. Mirskaya
openaire +1 more source
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 ...
openaire +1 more source
Simulating and predicting crystal structures
Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences, 1993Abstract We 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 ...
Charles Richard Arthur Catlow +4 more
openaire +1 more source
Crystal Structure Prediction—Dawn of a New Era
Angewandte Chemie International Edition, 2011No longer mere speculation? Improved methodology has led to recent progress in predicting crystal structures of organic molecules. The combination of tailor‐made force fields and most importantly dispersion‐corrected density functional theory calculations are key factors for successful structure predictions.
openaire +3 more sources
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.
openaire +1 more source
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.
openaire +1 more source
openaire +1 more source
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 ...
openaire +1 more source