المؤلفون: R. Bernadett Vlocskó, Maxim Mastyugin, Béla Török, Marianna Török

المصدر: Scientific Reports, Vol 15, Iss 1, Pp 1-17 (2025)

مصطلحات موضوعية: Oxidative stress, Radical scavenging, DPPH assay, ABTS assay, DFT calculations, Fukui functions, Medicine, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2045-2322

URL الوصول: https://doaj.org/article/2d7f81ec414d4c70a306d806156e4b41

المؤلفون: Chao Wang, Xiao Ge Tian, Yadong Wang, Guangyao Li

المصدر: Case Studies in Construction Materials, Vol 20, Iss , Pp e02802- (2024)

مصطلحات موضوعية: Asphalt, Asphalt aging mechanism, Density Functional, Frontier Orbital, Fukui Functions, Materials of engineering and construction. Mechanics of materials, TA401-492

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S221450952300983X; https://doaj.org/toc/2214-5095

URL الوصول: https://doaj.org/article/b2b2b0bccae849e2bbb18aebe2490038

المؤلفون: Pankratov Alexei N.

المصدر: Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 349-365 (2024)

مصطلحات موضوعية: density functional theory (dft), b3lyp, natural bond orbital (nbo) analysis, r.w.f. bader’s quantum theory “atoms in molecules” (qtaim), electron density delocalization, hybridization, k. fukui functions, radical dimerization, 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/a04ea1e75e4e40059e1f2bae6615503c

المؤلفون: Muhamed Amin, Divya Kaur, Gary W. Brudvig, Bernard R. Brooks

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Physiology, Evolutionary Biology, Ecology, Inorganic Chemistry, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, use fukui functions, provide quantitative measures, oxo bridges connected, biomimetic artificial catalysts, convert solar energy, 3 , 2 , photosystem ii catalyzes, mn model compounds, terminal water w1, photosystem ii, chemical energy, terminal water, results show, reaction mechanism, mostly electrophilic, evolving complex, dual descriptors, dual descriptor

Relation: https://figshare.com/articles/journal_contribution/Mapping_the_Oxygens_in_the_Oxygen-Evolving_Complex_of_Photosystem_II_by_Their_Nucleophilicity_Using_Quantum_Descriptors/25137327

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00926.s001
https://figshare.com/articles/journal_contribution/Mapping_the_Oxygens_in_the_Oxygen-Evolving_Complex_of_Photosystem_II_by_Their_Nucleophilicity_Using_Quantum_Descriptors/25137327

المؤلفون: Tovar-Taboada, Carlo Felipe, Angulo-Cornejo, Jorge

المصدر: Revista Colombiana de Química; 2023: Vol. 52 Núm. 1; 49-54 ; 2357-3791 ; 0120-2804

مصطلحات موضوعية: Ligando N, O dador, Benzoiltioureas, DFT, Funciones de Fukui, O donor compound, benzoylthioureas, Fukui functions, composto doador N, benzoiltioureias, funções de Fukui

وصف الملف: text/xml; application/pdf

Relation: https://revistas.unal.edu.co/index.php/rcolquim/article/view/108362/91666; https://revistas.unal.edu.co/index.php/rcolquim/article/view/108362/90974; https://revistas.unal.edu.co/index.php/rcolquim/article/view/108362

الاتاحة: https://revistas.unal.edu.co/index.php/rcolquim/article/view/108362

المؤلفون: Amira Hossam Eldin Moustafa, Hanaa Hammam Abdel-Rahman, Dina Farag Mabrouk, Alaa Zaki Omar

المصدر: Alexandria Engineering Journal, Vol 61, Iss 8, Pp 6305-6327 (2022)

مصطلحات موضوعية: Electropolishing, Amino acids, C-steel, Density functional theory, Global descriptors, Fukui functions, Engineering (General). Civil engineering (General), TA1-2040

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S111001682100795X; https://doaj.org/toc/1110-0168

URL الوصول: https://doaj.org/article/8dcfb82a0f10468e9ff7e1dd5196293e

المؤلفون: Diaz-Ballote Luis, Maldonado-Lopez Luis, San-Pedro Liliana, Hernández-Nuñez Emanuel, Genesca Juan

المصدر: Journal of the Serbian Chemical Society, Vol 87, Iss 7-8, Pp 845-856 (2022)

مصطلحات موضوعية: reactivity, dft, fukui functions, orca software, global descriptors, anticorrosive method, computational chemistry, 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/109933b516564683bd14b2bcb346627d

المؤلفون: Đurđić, Slađana, Vlahović, Filip, Markićević, Milan, Mutić, Jelena, Manojlović, Dragan, Stanković, Vesna, Švorc, Lubomír, Stanković, Dalibor M.

المصدر: Chemosensors

مصطلحات موضوعية: “point-of-care” platform, B3LYP, density functional theory, DFT, dietary supplements, electrochemical determination, Fukui functions, pterostilbene, screen-printed diamond electrode, single-drop-detection approach

Relation: info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//; E! 13303 MED-BIO-TEST [Ministry of Education, Science and Technological Development of Republic of Serbia (contract number 451-03-00053/2020-09/2/2)]; Grant Agency of the Slovak Republic [VEGA No. 1/0159/20]; Bilateral Slovak-Serbian [SK-SRB-21-0019]; https://vinar.vin.bg.ac.rs/handle/123456789/10618; 2-s2.0-85146777248; http://vinar.vin.bg.ac.rs/bitstream/id/27819/chemosensors-11-00015.pdf

الاتاحة: https://vinar.vin.bg.ac.rs/handle/123456789/10618
https://doi.org/10.3390/chemosensors11010015
http://vinar.vin.bg.ac.rs/bitstream/id/27819/chemosensors-11-00015.pdf

المؤلفون: Бородина, Ольга Сергеевна, Новиков, Александр Сергеевич, Зырянов, Григорий Васильевич, Барташевич, Екатерина Владимировна

المصدر: Chemistry; Том 15, № 4 (2023): Вестник Южно-Уральского государственного университета. Серия: Химия; 149-159 ; Химия; Том 15, № 4 (2023): Вестник Южно-Уральского государственного университета. Серия: Химия; 149-159 ; 2412-0413 ; 2076-0493

مصطلحات موضوعية: aziridines, azirines, epoxides, reactivity indices, Fukui functions, dual descriptor, three-membered heterocycles, nucleophilic and electrophilic reactions, азиридины, азирины, эпоксиды, индексы реакционной способности, функции Фукуи, дуальный декскриптор, трехчленные гетероциклы, нуклеофильные и электрофильные реагенты

وصف الملف: application/pdf

Relation: https://vestnik.susu.ru/chemistry/article/view/13743/10316; https://vestnik.susu.ru/chemistry/article/view/13743/10317; https://vestnik.susu.ru/chemistry/article/view/13743

الاتاحة: https://vestnik.susu.ru/chemistry/article/view/13743

المؤلفون: Haydar Mohammad Salim

المصدر: Zanco Journal of Pure and Applied Sciences, Vol 33, Iss 4, Pp 1-10 (2021)

مصطلحات موضوعية: stepwise mechanism, [2 2] cycloaddition, dft, cdft, fukui functions. abstract, Technology, Science

وصف الملف: electronic resource

Relation: https://zancojournals.su.edu.krd/index.php/JPAS/article/view/4005; https://doaj.org/toc/2218-0230; https://doaj.org/toc/2412-3986

URL الوصول: https://doaj.org/article/57a90147095f4bc89a36019e3ce43f85

المؤلفون: Błaziak, Kacper, Raczyński, Kamil, Panek, Jarosław, Jezierska, Aneta, Koll, Aleksander

مصطلحات موضوعية: N-oxides, microsolvation, DFT, IEF-PCM, Fukui functions, SAPT, NBO, TD-DFT

Relation: Molecules; 792/1-792/19; https://repozytorium.uw.edu.pl//handle/item/106815

الاتاحة: https://repozytorium.uw.edu.pl//handle/item/106815
https://doi.org/10.3390/MOLECULES27030792

المؤلفون: Setifi, Zouaoui, Ferjani, Hela, Smida, Youssef Ben, Jelsch, Christian, Setifi, Fatima, Glidewell, Christopher

المساهمون: Université Ferhat-Abbas Sétif 1 Sétif (UFAS1), Al Imam Mohammad Ibn Saud Islamic University (IMSIU), Université de Carthage (Tunisie) (UCAR), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), School of Chemistry University of St Andrews, University of St Andrews Scotland, The authors thank the Algerian ministère de l’Enseignement Supérieur et de la Recherche Scientifique (MESRS), the Direction Générale de la Recherche Scientifique et du Développement Technologique (DGRSDT) as well as the Université Ferhat Abbas Sétif 1 for Financial support.

المصدر: ISSN: 2522-5758 ; Chemistry Africa ; https://hal.science/hal-03859232 ; Chemistry Africa, 2022, ⟨10.1007/s42250-022-00523-0⟩.

مصطلحات موضوعية: Non-Covalent Interactions, Hirshfeld surface analysis, Reactivity descriptors, Fukui functions, Crystal structure, Copper (II) complex, [CHIM]Chemical Sciences

Relation: hal-03859232; https://hal.science/hal-03859232; https://hal.science/hal-03859232/document; https://hal.science/hal-03859232/file/2022_Setifi_ChemAfrica_SZ260_HAL.pdf

الاتاحة: https://hal.science/hal-03859232
https://hal.science/hal-03859232/document
https://hal.science/hal-03859232/file/2022_Setifi_ChemAfrica_SZ260_HAL.pdf
https://doi.org/10.1007/s42250-022-00523-0

المؤلفون: Özen, Alimet Sema, Akdeniz, Zehra

المساهمون: Özen, Alimet Sema

مصطلحات موضوعية: Charged clusters, Cryolite-Al2O3, DFT, Fukui functions

وصف الملف: application/pdf

Relation: Turkish Journal of Physics; Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı; ÖZEN, A. S., & AKDENİZ, Z. (2022). Dissolution of Alumina in Cryolite Melts: A Conceptual DFT Study. Turkish Journal of Physics, 46(6), p. 228-238.; https://hdl.handle.net/20.500.12960/1472; 46; 228; 238

الاتاحة: https://hdl.handle.net/20.500.12960/1472

المؤلفون: Hatem A. Abuelizz, Ahmed H. Bakheit, Mohamed Marzouk, Mohamed M. Abdellatif, Rashad Al-Salahi

المصدر: Molecules; Volume 27; Issue 11; Pages: 3550

مصطلحات موضوعية: 4,5-Dichlorophthalic anhydride, aldehydes, thiosemicarbazide, amines, DFT, IR, NMR, Fukui functions

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27113550

الاتاحة: https://doi.org/10.3390/molecules27113550

المؤلفون: Aneta Jezierska, Jarosław J. Panek, Kacper Błaziak, Kamil Raczyński, Aleksander Koll

المصدر: Molecules; Volume 27; Issue 3; Pages: 792

مصطلحات موضوعية: N -oxides, microsolvation, DFT, IEF-PCM, Fukui functions, SAPT, NBO, TD-DFT

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27030792

الاتاحة: https://doi.org/10.3390/molecules27030792

المؤلفون: Vinod Parmar, Saurabh, Avasare, Vidya

المصدر: Chem Asian J ; ISSN:1861-471X

مصطلحات موضوعية: CO2 activationMethanol production, DFT, Fukui functions, Local reactivity, Pincers complexes

Relation: https://doi.org/10.1002/asia.202401433; https://pubmed.ncbi.nlm.nih.gov/39714973

الاتاحة: https://doi.org/10.1002/asia.202401433
https://pubmed.ncbi.nlm.nih.gov/39714973

المؤلفون: Padmanabhan, J., Parthasarathi, R., Elango, M., Subramanian, V., Krishnamoorthy, B. S., Gutierrez Oliva, S., Toro Labbe, A., Roy, D. R., Chattaraj, P. K.

مصطلحات موضوعية: DENSITY-FUNCTIONAL-APPROACH, FRONTIER-ELECTRON THEORY, REACTION FORCE, FUKUI FUNCTIONS, INTERMOLECULAR REACTIVITY, HAMMOND POSTULATE, HYDROGEN-TRANSFER, MAXIMUM HARDNESS, PROTON-TRANSFER, ELECTROPHILICITY, 03 Good Health and Well-being, 03 Salud y bienestar

وصف الملف: 9 páginas; application/pdf

Relation: MEDLINE:17715901; https://doi.org/10.1021/jp0718909; https://repositorio.uc.cl/handle/11534/77336; WOS:000249501600030

الاتاحة: https://repositorio.uc.cl/handle/11534/77336
https://doi.org/10.1021/jp0718909

المؤلفون: S. Chithra (11867173), G. Mani (11867176), M. Kumar (2981445), S. Sevvanthi (9585514), Fazilath Basha Asif (11321361), S. Muthu (9585508), R. Niranjana Devi (11867179), Ahmad Irfan (4859416)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, DFT, NBO, HOMO-LUMO, Fukui Functions, Molecular docking

Relation: https://figshare.com/articles/journal_contribution/Molecular_Docking_Structural_Examination_Reactive_Sites_Identification_Homo_Lumo_Mep_of_6-Phenylpteridine_2_4_7-triamine_Potential_Bacterial_Inhibitor/17372233

الاتاحة: https://doi.org/10.6084/m9.figshare.17372233.v1

المؤلفون: Osvaldo Yañez (6171455), Rodrigo Báez-Grez (6171458), Diego Inostroza (6171461), Ricardo Pino-Rios (1368354), Walter A. Rabanal-León (1368348), Julia Contreras-García (1637257), Carlos Cardenas (11260973), William Tiznado (596273)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Evolutionary Biology, Cancer, Computational Biology, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, Fukui functions, Coulombic integral, PES, cluster, Molecular Structure Prediction, method, DFT, molecule, GM, Fukui Function-Guided Method, candidate

Relation: https://figshare.com/articles/journal_contribution/Kick_Fukui_A_Fukui_Function-Guided_Method_for_Molecular_Structure_Prediction/15149105

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00605.s001

المؤلفون: G. Vijayakumari (11321355), N. Iyandurai (11321358), S. Muthu (9585508), Fazilath Basha Asif (11321361), M. Raja (6414941), A. Thamarai (11321364)

مصطلحات موضوعية: Biophysics, Biochemistry, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Density functional theory, Fourier transform Raman, Fukui functions, natural bond orbital’s, molecular docking

Relation: https://figshare.com/articles/journal_contribution/Structural_spectral_electronic_and_optical_investigations_of_D-_-_-alpha-Phenylglycine_protease_kinase_inhibitor/16416540

الاتاحة: https://doi.org/10.6084/m9.figshare.16416540.v1