Results 81 to 90 of about 18,341,611 (236)

Machine learning assisted prediction of organic salt structure properties

npj Computational Materials
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to describe a crystal
Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar, Christoph Heil   +3 more
doaj   +1 more source

Soap Froths and Crystal Structures

, 2000
We propose a physical mechanism to explain the crystal symmetries found in macromolecular and supramolecular micellar materials. We argue that the packing entropy of the hard micellar cores is frustrated by the entropic interaction of their brush-like ...
C. Kittel, D. J. Durian, D. Weaire, D. Weaire, E. Velasco, G. A. McConnell, G. A. McConnell, İ. İ. Tarhan, J. A. Barker, J. Charvolin, K.-H. Lin, M. Muthukumar, M. W. Matsen, M. Watzlawek, N. Rivier, P. Mariani, P. Ziherl, Randall D. Kamien, S. A. Jenekhe, S. D. Hudson, S. T. Milner, S.-C. Mau, T. Dotera, V. Percec, V. S. K. Balagurusamy, W. A. Curtin, W. G. Rudd, W. Thomson   +27 more
core   +1 more source

Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling

Scientific Reports
The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry.
Teerachote Pakornchote, Natthaphon Choomphon-anomakhun, Sorrjit Arrerut, Chayanon Atthapak, Sakarn Khamkaeo, Thiparat Chotibut, Thiti Bovornratanaraks   +6 more
doaj   +1 more source

Tunable fishnet metamaterials infiltrated by liquid crystals

, 2010
We analyze numerically the optical response and effective macroscopic parameters of fishnet metamaterials infiltrated with a nematic liquid crystal.
Kivshar, Yuri S., Minovich, Alexander, Neshev, Dragomir N., Powell, David A., Shadrivov, Ilya V.   +4 more
core   +1 more source

Crystallography Open Database – an open-access collection of crystal structures

Journal of Applied Crystallography, 2009
The Crystallography Open Database (COD) is an ongoing initiative by crystallographers to gather all published inorganic, metal–organic and small organic molecule structures in one database, providing a straightforward search and retrieval interface.
S. Gražulis, D. Chateigner, R. Downs, A. Yokochi, M. Quirós, L. Lutterotti, E. Manakova, J. Butkus, P. Moeck, Armel Le Bail   +9 more
semanticscholar   +1 more source

Temperature Tunability of Dielectric/ Liquid Crystal / Dielectric Photonic Crystal Structures [PDF]

Journal of Optoelectronical Nanostructures, 2017
Recently, photonic crystals doped with liquid crystal (LC) material havegained much research interest. In this article new ternary one-dimensional photoniccrystal introduced and studied.
Ali Vahedi, Tahere Froutan fard kobar olia   +1 more
doaj  

Formation of defects in multirow Wigner crystals

, 2011
We study the structural properties of a quasi-one-dimensional classical Wigner crystal, confined in the transverse direction by a parabolic potential.
A. D. Klironomos, A. V. Chaplik, A. V. Chaplik, Julia S. Meyer   +3 more
core   +1 more source

Crystal Structures of CH3NH3PbI3 and Related Perovskite Compounds Used for Solar Cells

, 2015
Recently, organic-inorganic hybrid solar cells with perovskite-type pigments have been widely fabricated and rapidly studied [12, 8, 11]. Solar cells with a perovskite structure have high conversion efficiencies and stability as the organic solar cells ...
T. Oku
semanticscholar   +1 more source

Contribution of incoherent effects to the orientation dependence of bremsstrahlung from rapid electrons in crystal

, 2010
The bremsstrahlung cross section for relativistic electrons in a crystal is split into the sum of coherent and incoherent parts (the last is due to a thermal motion of atoms in the crystal).
Shul'ga, N. F., Syshchenko, V. V., Tarnovsky, A. I.   +2 more
core   +1 more source

Shotgun crystal structure prediction using machine-learned formation energies

npj Computational Materials
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy calculations,
Chang Liu, Hiromasa Tamaki, Tomoyasu Yokoyama, Kensuke Wakasugi, Satoshi Yotsuhashi, Minoru Kusaba, Artem R. Oganov, Ryo Yoshida   +7 more
doaj   +1 more source