Results 41 to 50 of about 106,304 (285)

COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

npj Computational Materials, 2021
Crystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the ...
Xiangyang Liu, Haiyang Niu, Artem R. Oganov   +2 more
doaj   +1 more source

The seventh blind test of crystal structure prediction: structure ranking methods. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability.
Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Červinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Hušák M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Klimeš J, Kostková V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Lončarić I, Lubach JW, Ludík J, Maryewski AA, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Parkin S, Parunov A, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Sasikumar K, Sekharan S, Shankland K, Shi B, Shi X, Shinohara K, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan L, Tang K, Tarczynski F, Taylor CR, Tkatchenko A, Touš P, Tuckerman ME, Unzueta PA, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Y, Yang Z, Yonemochi E, Yue X, Zeng Q, Zhou T, Zhou Y, Zubatyuk R, Cole JC.   +146 more
europepmc   +2 more sources

An adaptive genetic algorithm for crystal structure prediction [PDF]

Journal of Physics: Condensed Matter, 2013
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This strategy increases the efficiency of the DFT-based GA by several orders of magnitude.
Wu, S. Q., Ji, M., Wang, C. Z., Nguyen, M. C., Zhao, X., Umemoto, K., Wentzcovitch, R. M., Ho, K. M.   +7 more
openaire   +4 more sources

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

, 2020
The prediction of crystal structures from first principles requires highly accurate energies for large numbers of putative crystal structures. The accuracy of solid state density functional theory (DFT) calculations is often required, but hundreds or ...
Graeme, Day, David C., Woods, Roohollah, Hafizi, Olga, Egorova   +3 more
core   +1 more source

Crystal Structure Prediction via Oblivious Local Search [PDF]

, 2020
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied.
Gusev, Vladimir, Rosseinsky, Matthew J, Spirakis, Paul G, Theofilatos, Michail, Rosseinsky, Matthew J., Spirakis, Paul G., Deligkas, Argyrios, Antypov, Dmytro   +7 more
core   +1 more source

The planar cell polarity protein Vangl2 interacts with the PDZ‐domains of Scribble but not with a unique PDZ‐like domain in Inturned

FEBS Letters, EarlyView.
Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes, Jan Brysch, Carmen Gelze, Lilli Meier, Daniel Kümmel   +4 more
wiley   +1 more source

CrySPAI: A New Crystal Structure Prediction Software Based on Artificial Intelligence

Inventions
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science.
Zongguo Wang, Ziyi Chen, Yang Yuan, Yangang Wang   +3 more
doaj   +1 more source

The crystal structures of Fe-bearing MgCO3sp2- and sp3-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation

Acta Crystallographica Section E: Crystallographic Communications, 2020
The crystal structure of MgCO3-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the sp2 to the sp3 type of bonding.
Stella Chariton, Maxim Bykov, Elena Bykova, Egor Koemets, Timofey Fedotenko, Björn Winkler, Michael Hanfland, Vitali B. Prakapenka, Eran Greenberg, Catherine McCammon, Leonid Dubrovinsky   +10 more
doaj   +1 more source

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

IUCrJ, 2023
A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations.
Qingyang Fan, Jie Wu, Yingbo Zhao, Yanxing Song, Sining Yun   +4 more
doaj   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source