Results 11 to 20 of about 359,528 (286)

Crystal Structure Prediction via Particle Swarm Optimization [PDF]

Physical Review B, 2010
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme.
Lv, Jian, Ma, Yanming, Wang, Yanchao, Zhu, Li   +3 more
core   +2 more sources

Correction to “Generative Adversarial Networks for Crystal Structure Prediction” [PDF]

ACS Central Science, 2022
Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alan Aspuru-Guzik, Yousung Jung   +4 more
doaj   +2 more sources

Crystal structure prediction at finite temperatures

npj Computational Materials, 2023
Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration or, more commonly, global optimization, largely ...
Ivan A. Kruglov, Alexey V. Yanilkin, Yana Propad, Arslan B. Mazitov, Pavel Rachitskii, Artem R. Oganov   +5 more
doaj   +1 more source

Sulfamethoxazole: Molecular docking and crystal structure prediction

Results in Chemistry, 2023
The conformational stability of sulfonamide derivatives was examined in the active site of the Dihydropteroate synthase enzyme. The best-docked conformer was identified via the molecular docking approach.
David Stephen Arputharaj, Meenashi Rajasekaran, P.V. Nidhin   +2 more
doaj   +1 more source

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction

Science and Technology of Advanced Materials: Methods, 2022
We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction, and
Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi   +4 more
doaj   +1 more source

RNA-Puzzles Round IV:3D structure predictions of four ribozymes and two aptamers [PDF]

, 2020
International audienceRNA-Puzzles is a collective endeavor dedicated to the advancement and improvement of RNA 3D structure prediction. With agreement from crystallographers, the RNA structures are predicted by various groups before the publication of ...
Adamiak, Ryszard W., Antczak, Maciej, Batey, Robert T., Boniecki, Michal J., Bujnicki, Janusz M., Chen, Shi-Jie, Cheng, Clarence Yu, Cheng, Yi, Chou, Fang-Chieh, Das, Rhiju, Ding, Feng, Dokholyan, Nikolay V., Geniesse, Caleb, Golden, Barbara L., Huang, Lin, Jiang, Yangwei, Joshi, Astha, Krokhotin, Andrey, Lilley, David M., Liu, Yijin, Magnus, Marcin, Mailhot, Olivier, Major, Francois, Mann, Thomas H., Miao, Zhichao, Patel, Dinshaw J., Piatkowski, Pawel, Pluta, Radoslaw, Popenda, Mariusz, Ren, Aiming, Sarzynska, Joanna, Sun, Lizhen, Szachniuk, Marta, Tian, Siqi, Wang, Jian, Wang, Jun, Watkins, Andrew M., Westhof, Eric, Wiedemann, Jakub, Xiao, Yi, Xu, Xiaojun, Yesselman, Joseph D., Zhang, Dong, Zhang, Yi, Zhang, Zhenzhen, Zhao, Chenhan, Zhao, Peinan, Zhou, Yuanzhe, Zok, Tomasz, Zyla, Adriana   +49 more
core   +5 more sources

Predicting the Volumes of Crystals [PDF]

, 2017
New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic ...
Chu, Iek-Heng, Han, Daehui, Jain, Anubhav, Ong, Shyue Ping, Roychowdhury, Sayan   +4 more
core   +2 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   +4 more sources

Improved real-space genetic algorithm for crystal structure and polymorph prediction [PDF]

, 2008
Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy.
M. I. J. Probert, N. L. Abraham, P. Debye   +2 more
core   +2 more sources

Deep Learning Classification of Crystal Structures Utilizing Wyckoff Positions

Crystals, 2022
In materials science, crystal lattice structures are the primary metrics used to measure the structure–property paradigm of a crystal structure. Crystal compounds are understood by the number of various atomic chemical settings, which are associated with
Nada Ali Hakami, Hanan Ahmed Hosni Mahmoud   +1 more
doaj   +1 more source