المؤلفون: Mohamed Jabha, Abdellah El Alaoui, Abdellah Jarid, El Houssine Mabrouk

المصدر: Orbital: The Electronic Journal of Chemistry, Vol 13, Iss 4, Pp 291-300 (2021)

مصطلحات موضوعية: copolymer, 2,7-divinylcabazole, benzo-bis-thiadiazole, b3lyp/6-31g (d, p), nbo, gap energy., Science, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://orbital.ufms.br/index.php/Chemistry/article/view/1580; https://doaj.org/toc/1984-6428

URL الوصول: https://doaj.org/article/bbe929906d664f08a26cdfd0090afe0e

المؤلفون: Tamulienė, Jelena, Bekešienė, Svajonė, Kubeček, Petr

المصدر: 11th International defense and homeland security simulation workshop; 18th International multidisciplinary modeling & simulation multiconference, 15-17 September 2021: virtual event., 2021, p. 35-39. ; ISSN 2724-0363 ; ISBN 9788885741638

مصطلحات موضوعية: Nanodimonds, Substituents, Magnetic susceptibility, Density functional approach B3LYP/6-31G

وصف الملف: application/pdf

Relation: https://epublications.vu.lt/object/elaba:105032045/105032045.pdf; https://repository.vu.lt/VU:ELABAPDB105032045&prefLang=en_US

الاتاحة: https://repository.vu.lt/VU:ELABAPDB105032045&prefLang=en_US

المؤلفون: Muhammad Baba Muhammad, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

المصدر: The Journal of Engineering and Exact Sciences, Vol 5, Iss 1, Pp 0100-0110 (2019)

مصطلحات موضوعية: K+/H+AT-pase, QSAR, GFA, DFT, PUD (B3LYP/6-31G*), Technology, Science

وصف الملف: electronic resource

Relation: https://periodicos.ufv.br/ojs/jcec/article/view/2521; https://doaj.org/toc/2527-1075

URL الوصول: https://doaj.org/article/4c27bfc40e6049b3a987924712ebb8a6

المؤلفون: Jabha, Mohamed, Elalaoui, Abdellah, Jarid, Abdellah, Mabrouk, El Houssine

المصدر: Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 4 - July-September 2021; 291-300 ; 1984-6428

مصطلحات موضوعية: Copolymer, 2,7-Divinylcabazole, Benzo-bis-thiadiazole, B3LYP/6-31G (d, p), NBO, Gap energy

وصف الملف: application/pdf

Relation: https://periodicos.ufms.br/index.php/orbital/article/view/15558/10653; https://periodicos.ufms.br/index.php/orbital/article/view/15558

الاتاحة: https://periodicos.ufms.br/index.php/orbital/article/view/15558

المساهمون: Hassan, A. U., Guleryuz, C.

مصطلحات موضوعية: Lithium hydroperoxide, DFT, FMO, UV-Vis, B3LYP/6-31G (d,p), SCHIFF-BASES, COMPLEXES

Relation: LATIN AMERICAN APPLIED RESEARCH; https://hdl.handle.net/11424/243307; WOS:000669656500003

الاتاحة: https://hdl.handle.net/11424/243307
https://doi.org/10.52292/j.laar.2021.595

المؤلفون: Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

المصدر: Heliyon, Vol 6, Iss 1, Pp e03158- (2020)

مصطلحات موضوعية: Physical chemistry, Theoretical chemistry, NSCLC, DFT, B3LYP/6-31G*, EGFR, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844020300037; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/0663c07933fe47fba9306e2ad2e4eb57

المؤلفون: Ülgen, Asaf Tolga, Turğay, Tahsin, Akkurt, Bahadır, Yıldırım, Gürcan

المساهمون: Ülgen, Asaf Tolga

مصطلحات موضوعية: Diammonium hydrogen citrate, B3LYP/6-31G(d, Calculation level), Nucleophilic region, ESP, MEP

وصف الملف: application/vnd.openxmlformats-officedocument.wordprocessingml.document

Relation: Şırnak Üniversitesi Fen Bilimleri Dergisi; Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı; Ülgen, A , Turğay, T , Akkurt, B , Yıldırım, G . (2019). Theoretical examinations of diammonium hydrogen citrate compound by density functional theory method at B3LYP/6-31G(d,p) level of theory . Şırnak Üniversitesi Fen Bilimleri Dergisi , 1 (2) , 1-19 . Retrieved from https://dergipark.org.tr/tr/pub/sufbd/issue/51624/597543; https://hdl.handle.net/11503/475; 19

الاتاحة: https://hdl.handle.net/11503/475

المؤلفون: M. Angeles García, M. Angeles Farrán, Dolores Santa María, Rosa M. Claramunt, M. Carmen Torralba, M. Rosario Torres, Carlos Jaime, José Elguero

المصدر: Molecules, Vol 20, Iss 6, Pp 9862-9878 (2015)

مصطلحات موضوعية: anion binding, NMR titrations, association constants, B3LYP/6-31G(d,p) calculations, X-ray structures, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/20/6/9862; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/54836b5e576d48c3b2156f0f563a3489

المؤلفون: Josinete B. Vieira, Francinaldo S. Braga, Cleison C. Lobato, César F. Santos, Josivan S. Costa, José Adolfo H. M. Bittencourt, Davi S. B. Brasil, Jocivânia O. Silva, Lorane I. S. Hage-Melim, Williams Jorge C. Macêdo, José Carlos T. Carvalho, Cleydson Breno R. Santos

المصدر: Molecules, Vol 19, Iss 8, Pp 10670-10697 (2014)

مصطلحات موضوعية: artemisinin, anticancer activity, molecular modeling, B3LYP/6-31G**, QSAR, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/19/8/10670; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/56cb1f4946d04c30bc6b25ee8d73dc51

المؤلفون: Jasiński Radomir, Koifman Oskar, Barański Andrzej

المصدر: Open Chemistry, Vol 9, Iss 6, Pp 1008-1018 (2011)

مصطلحات موضوعية: diels-alder reaction, nitroalkene, cyclopentadiene, b3lyp/6-31g(d), mechanism, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2391-5420

URL الوصول: https://doaj.org/article/3a8e9e0755d847d485d6779b870df5ff

المؤلفون: Ibrahim A. Musad, Bahjat A. Saeed

المصدر: Molecules, Vol 14, Iss 6, Pp 2278-2285 (2009)

مصطلحات موضوعية: dimedone, diimines, enaminothiones, B3LYP/6-31G(d, p), Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1420-3049/14/6/2278/; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/c73152e970d54985a4481ca214a99ddf

المؤلفون: Ye Zhang, Ting Li, Qiwen Teng

المصدر: Bulletin of the Chemical Society of Ethiopia, Vol 23, Iss 1, Pp 77-83 (2009)

مصطلحات موضوعية: Triarylborane, LUMO-HOMO energy gaps, Red-shift, B3LYP/6-31G(d), Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.ajol.info/index.php/bcse/article/view/21301; https://doaj.org/toc/1011-3924; https://doaj.org/toc/1726-801X

URL الوصول: https://doaj.org/article/abe09d4584b4425b9d111c72eed9f3f7

المؤلفون: Madi Fatiha, Khatmi Djameleddine, largate Leila

المصدر: Orbital: The Electronic Journal of Chemistry, Vol 1, Iss 1, Pp 26-37 (2009)

مصطلحات موضوعية: PABA, cyclodextrin, inclusion complex, PM3, AM1, B3LYP/6-31G*, Science, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.orbital.ufms.br/index.php/dqi/article/view/8/8; https://doaj.org/toc/1984-6428

URL الوصول: https://doaj.org/article/415b00627af84c7585133a26117daee6

المؤلفون: Madi Fatiha, Khatmi Djameleddine, largate Leila

المصدر: Orbital: The Electronic Journal of Chemistry, Vol 1, Iss 1, Pp 26-37 (2008)

مصطلحات موضوعية: paba, cyclodextrin, inclusion complex, pm3, am1, b3lyp/6-31g*, Science, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://orbital.ufms.br/index.php/Chemistry/article/view/8; https://doaj.org/toc/1984-6428

URL الوصول: https://doaj.org/article/7543e2099f0a4c6caf59f2cf850d23ea

المؤلفون: ZHONGFA WANG, SHI WU

المصدر: Journal of the Serbian Chemical Society, Vol 73, Iss 12, Pp 1187-1196 (2008)

مصطلحات موضوعية: anthracene, conducting polymer, energy gap, chemical shift, B3LYP/6-31G(d), Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.shd.org.rs/JSCS/Vol73/No12/JSCS-3798.pdf; https://doaj.org/toc/0352-5139

URL الوصول: https://doaj.org/article/6e67067e9fec41bfa1717fe43fe2ef14

المؤلفون: Wang Zhongfa, Wu Shi

المصدر: Journal of the Serbian Chemical Society, Vol 73, Iss 12, Pp 1187-1196 (2008)

مصطلحات موضوعية: anthracene, conducting polymer, energy gap, chemical shift, b3lyp/6-31g(d), Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

URL الوصول: https://doaj.org/article/d0521177411a414a8f8c6204d93750b7

المؤلفون: ВАКУЛИН И.В., ТУХВАТШИН В.С., ПАСЬКО П.А., ИШМУРАТОВ Г.Ю., ТАЛИПОВ Р.Ф.

مصطلحات موضوعية: (R)-4-МЕНТЕНОН, АЛКИЛ(АРИЛ)-3-(R)-4-МЕНТЕНИЛСУЛЬФИДЫ, ПЕРОКСИД ВОДОРОДА, АЛКИЛ(АРИЛ)-3-(R)-МЕНТАНИЛСУЛЬФОНЫ, МЕХАНИЗМ РЕАКЦИИ, B3LYP/6-31G(D, P), (R)-4-MENTENON, ALKYL (ARIEL)-3-(R)-4-MENTENILSULFIDE, ALKYL (ARIEL)-3-(R)-4-MENTANILSULFONE, B3LYP/6-31G (D

وصف الملف: text/html

الاتاحة: http://cyberleninka.ru/article/n/kvantovo-himicheskoe-obosnovanie-mehanizma-okisleniya-sulfidov-na-osnove-r-4-menten-3-ona
http://cyberleninka.ru/article_covers/15958235.png

المؤلفون: XUWen-yuan(徐文媛), ZHONGYun(钟昀), LIUXian-liang(刘显亮), HEZhong-yi(何忠义), ZHENGLong-zhen(郑龙珍)

المصدر: Zhejiang Daxue xuebao. Lixue ban, Vol 34, Iss 4, Pp 432-435 (2007)

مصطلحات موضوعية: 甲基乙烯基二氯硅烷, b3lyp/6-31g（d）, 醇解, 溶剂效应, Electronic computers. Computer science, QA75.5-76.95, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1008-9497

URL الوصول: https://doaj.org/article/73b4101d09524993af8b3ee7599c7678

المؤلفون: Garcia, M. Ángeles, Farrán, M. Ángeles, Santa María, Dolores, Claramunt, Rosa M., Torralba, M. Carmen, Torres, M. Rosario, Jaime Cardiel, Carlos, Elguero, José

مصطلحات موضوعية: Anion binding, NMR titrations, Association constants, B3LYP/6-31G(d,p) calculations, X-ray structures

وصف الملف: application/pdf

Relation: Molecules; Vol. 20 (2015), p. 9862-9878; https://ddd.uab.cat/record/146250; urn:10.3390/molecules20069862; urn:oai:ddd.uab.cat:146250; urn:pmid:26023943; urn:recercauab:ARE-80056; urn:articleid:14203049v20p9862; urn:scopus_id:84938373291; urn:wos_id:000357992700023; urn:altmetric_id:4167299; urn:oai:egreta.uab.cat:publications/61df6185-8fb0-4f0e-bfe5-53344d32106a; urn:pmc-uid:6272551; urn:pmcid:PMC6272551; urn:oai:pubmedcentral.nih.gov:6272551

الاتاحة: https://ddd.uab.cat/record/146250

المؤلفون: Refaat Ahmed, Atta Diaa, Osman Osama, Mahmoud Abdel Aziz, El-Kohadary Sherif, Malek Wadeea, Ferretti Marco, Elhaes Hanan, Ibrahim Medhat

المصدر: Biointerface Research in Applied Chemistry 9 (2019): 4685–4698. doi:10.33263/BRIAC96.685698

مصطلحات موضوعية: SEM-EDS, FTIR, XRF and B3LYP/6-31g(d,p), Molecular Medicine, Molecular Biology, Biochemistry, Coptic icons, Biotechnology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee6de8ea297e20921d0d1201347c4262
https://doi.org/10.33263/briac96.685698