المؤلفون: Songyang He, Min Cheng, Chong Liu, Zhiwei Zhao, Shiyang Chai, Li Zhou, Xu Ji

مصطلحات موضوعية: Biochemistry, Pharmacology, Biotechnology, Sociology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, molecular simulation methods, attracted widespread interest, mof databases using, six chemical descriptors, established rf model, 2 , throughput virtual screening, performance desired bio, throughput screening, performed using, performance bio, desired bio, traditional adsorbents, target property, target properties, random forest, promising alternatives, paper proposes, machine learning, great significance, effective bio, biomedical field, also analyzed

Relation: https://figshare.com/articles/journal_contribution/High-Throughput_Virtual_Screening_of_Biometal_Organic_Frameworks_for_O_sub_2_sub_N_sub_2_sub_Separation/25067354

الاتاحة: https://doi.org/10.1021/acs.iecr.3c04185.s001
https://figshare.com/articles/journal_contribution/High-Throughput_Virtual_Screening_of_Biometal_Organic_Frameworks_for_O_sub_2_sub_N_sub_2_sub_Separation/25067354

المؤلفون: Heribert Reis, Piotr Żuchowski, Sonja Grubisic

المصدر: Frontiers in Chemistry, Vol 10 (2022)

مصطلحات موضوعية: molecular confinement, nuclear motion, intermolecular interactions, molecular simulation methods, carbon nanotubes, SAPT, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2022.941269/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/0cae1b3b592c4298ae95ebfbf44f6947

المؤلفون: Yungang Zhao (133050), Shaoqing Wang (501204), Yu Liu (6938), Xiaoxia Song (4579219), Hao Chen (5190), Xiaomei Zhang (147359), YuHan Lin (11436365), Xiaoling Wang (6503)

مصطلحات موضوعية: Biophysics, Genetics, Sociology, Cancer, Inorganic Chemistry, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ultimate analysis data, thermally altered coals, thermally altered coal, ray photoelectron spectroscopy, quantum chemistry calculations, potential energy distributions, mulliken bond orders, anneal dynamics simulations, analysis results indicated, molecular simulation techniques, molecular simulation methods, 3d molecular models, 2d molecular models, xps ), solid, chemical structure characteristics, frontier molecular orbitals, combining molecular modeling, three molecular models, 13

Relation: https://figshare.com/articles/journal_contribution/Molecular_Modeling_and_Reactivity_of_Thermally_Altered_Coals_by_Molecular_Simulation_Techniques/16622603

الاتاحة: https://doi.org/10.1021/acs.energyfuels.1c02284.s001

المؤلفون: Reis, Heribert, Żuchowski, Piotr, Grubišić, Sonja

المصدر: Frontiers in Chemistry

مصطلحات موضوعية: molecular confinement, intermolecular interactions, carbon nanotubes, SAPT, molecular simulation methods, nuclear motion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______4273::1910c654790571071d4910431572b2ce
http://cer.ihtm.bg.ac.rs/bitstream/id/23456/fchem-10-941269.pdf

المؤلفون: Dytrych, Pavel

المساهمون: Klusoň, Petr, Floriš, Tomáš, Lísal, Martin, Slater, M.

مصطلحات موضوعية: kinetic parameters, evaluation, molecular simulation methods

وصف الملف: application/pdf

Relation: http://www.nusl.cz/ntk/nusl-71576

الاتاحة: http://www.nusl.cz/ntk/nusl-71576

المؤلفون: Ramasubramani, Vyas

المساهمون: Glotzer, Sharon C, Mao, Xiaoming, Larson, Joseph, Ziff, Robert M

مصطلحات موضوعية: colloidal assembly, molecular simulation methods, scientific computing, Chemical Engineering, Engineering

وصف الملف: application/pdf

Relation: https://hdl.handle.net/2027.42/168134; https://dx.doi.org/10.7302/1561; orcid:0000-0001-5181-9532; Ramasubramani, Vyas; 0000-0001-5181-9532

الاتاحة: https://hdl.handle.net/2027.42/168134
https://doi.org/10.7302/1561