Computer Simulation to Predict Possible Crystal Polymorphs

Verwer, P.; Leusen, Frank J. J.

doi:10.1002/9780470125892.ch7

Cited by 148 publications

(68 citation statements)

References 109 publications

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“…Radial distribution functions have been used as a fingerprint to measure the distances between crystal structures, 28,29 as well as methods based on comparison of the calculated powder diffraction patterns. 30,31 In the same spirit, Oganov and Valle 32 used element resolved radial distribution functions as a crystal fingerprint.…”

Section: Introductionmentioning

confidence: 99%

A fingerprint based metric for measuring similarities of crystalline structures

Zhu

Amsler

Fuhrer

et al. 2016

The Journal of Chemical Physics

128

124

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Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings. C 2016 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 99%

A fingerprint based metric for measuring similarities of crystalline structures

Zhu

Amsler

Fuhrer

et al. 2016

The Journal of Chemical Physics

128

124

View full text Add to dashboard Cite

show abstract

“…by checking on polymorphisms [1,2] and calculating properties of host-guest complexes [3,4]. Furthermore, MD simulations can assist dosage form development by predicting valuable physico-chemical properties like viscosity of solutions [5], diffusivity [6] and water adsorption [7].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion

Maus

Wagner

Kornherr³

et al. 2008

Molecular Simulation

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“…Scientists have successfully synthesized many new materials and studied their properties, but the purely experimental approach is no longer the only route to discover new compounds. The theoretical prediction of new compounds and new (meta)-stable modifications of already existing solids followed by their synthesis is fast becoming an alternative [1][2][3][4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

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An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential using simulated annealing, both at standard and elevated pressure (up to 100 GPa). The local optimization of the modifications found in the PbS system was performed using various density functionals. Next, the energy E(V ) and enthalpy H(p) as function of volume and pressure, respectively, were computed for these modifications and their electronic structure was analyzed. The structures found for ZnO were locally optimized on ab initio level (DFT and Hartree-Fock). In both systems the structures found were in good agreement with the experiment. Furthermore, we employed the threshold algorithm to explore the barrier structure of the landscape of ZnO as function of the number of formula units in the simulation cell. Based on the barrier and minima information 2-D models of the energy landscape were constructed.

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Computer Simulation to Predict Possible Crystal Polymorphs

Cited by 148 publications

References 109 publications

A fingerprint based metric for measuring similarities of crystalline structures

A fingerprint based metric for measuring similarities of crystalline structures

Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

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