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1دورية أكاديمية
المؤلفون: Reza Ghiasi, Mohammad Nikbakht, Hoda Pasdar
المصدر: Results in Chemistry, Vol 9, Iss , Pp 101659- (2024)
مصطلحات موضوعية: Vanadocene dichloride (VDC), Antitumor, Quantum theory of atoms in molecules (QTAIM), Reduced Density Gradient (RDG), 35Cl NQR parameters, EPR parameters, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S2211715624003552Test; https://doaj.org/toc/2211-7156Test
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2دورية أكاديمية
المؤلفون: Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Tarun Chaudhary, Bhawani Datt Joshi
المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100641- (2024)
مصطلحات موضوعية: Cirsilineol, Natural bond orbital, Reduced density gradient, Global reactivity, QTAIM, Aldose reductase, Physics, QC1-999, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S2667022424001853Test; https://doaj.org/toc/2667-0224Test
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3دورية أكاديمية
المؤلفون: Zhaochen Miao, Yingxin Sun, Sheng Han, Qianggen Li
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Molecular Biology, Physiology, Sociology, Cancer, Infectious Diseases, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, reduced density gradient, differential charge density, previous theoretical results, modified acidic fau, fau could reduce, pure acidic si, direct internal h, different elementary steps, modified fau zeolite, polymb cycle consists, internal methyl transfer, internal h, theoretical study, fau zeolite, al h, al fau, transfer pathways, transfer pathway
الإتاحة: https://doi.org/10.1021/acs.jpcc.3c06092.s001Test
https://figshare.com/articles/journal_contribution/Methanol_to_Propene_over_Gallium-Modified_FAU_Zeolite_Theoretical_Study_on_the_Polymethylbenzene_and_Alkene_Cycles/24967440Test -
4دورية أكاديمية
المؤلفون: K. Parveen Begaum, T. Prabhu, M. Thirunavukkarasu, P. Sangeetha, Saleem Javed, Jamal M. Khaled, Ghulam Abbas, S. Muthu
المصدر: Chemical Physics Impact, Vol 7, Iss , Pp 100272- (2023)
مصطلحات موضوعية: Density functional theory, Natural bond orbital analysis, Atoms in molecule (AIM), Reduced density gradient (RDG), Molecular docking, Physics, QC1-999, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S2667022423001123Test; https://doaj.org/toc/2667-0224Test
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5دورية أكاديمية
المؤلفون: LI Renzhong, XU Xiaoyang, HUANG Jian
المصدر: Xi'an Gongcheng Daxue xuebao, Vol 36, Iss 6, Pp 60-68 (2022)
مصطلحات موضوعية: uracil, lii, reduced density gradient, energy decomposition analysis, water clusters, Materials of engineering and construction. Mechanics of materials, TA401-492, Environmental engineering, TA170-171
وصف الملف: electronic resource
العلاقة: http://journal.xpu.edu.cn/en/#/digest?ArticleID=1274Test; https://doaj.org/toc/1674-649XTest
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6دورية أكاديمية
المؤلفون: Balkis Abdelaziz, Imen Chérif, Bouzid Gassoumi, Salvatore Patanè, Sahbi Ayachi
مصطلحات موضوعية: Biophysics, Medicine, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, polar methanol solvent, large stokes shift, green fluorescence exhibited, fluorescence spectroscopic techniques, extracted values match, >) results complement, nonlinear optical responses, sulfide compounds exhibit, reduced density gradient, oscillator strength (<, hirshfeld surface analysis, experimental data derived, intrinsic optical properties, computed nonlinear optical, vect sup, sub ><, optical responses, experimental results, experimental data, sulfide derivatives, studied compounds, f <, si interactions, quantum theory, novel paradigm
الإتاحة: https://doi.org/10.1021/acs.jpca.3c04277.s001Test
https://figshare.com/articles/journal_contribution/Linear_and_Nonlinear_Optical_Responses_of_Nitrobenzofurazan-Sulfide_Derivatives_DFT-QTAIM_Investigation_on_Twisted_Intramolecular_Charge_Transfer/24578717Test -
7دورية أكاديمية
المؤلفون: Junlei Wang, Zhimin Zhao, Hanmeng Yuan, Hongshuai Gao, Yi Nie
مصطلحات موضوعية: Biochemistry, Molecular Biology, Physiology, Marine Biology, Hematology, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, reduced density gradient, promoting ecological sustainability, naturally occurring biomaterial, independent gradient model, hydrogen bond driven, gained substantial recognition, deep eutectic solvents, 80 ° c, surface electrostatic potential, tga results showed, mild experimental conditions, human hair even, results showed, mild conditions, human hair, electrostatic attraction, weak interaction, various domains, three cycles, slightly destroyed, molar ratios
الإتاحة: https://doi.org/10.1021/acssuschemeng.3c06622.s001Test
https://figshare.com/articles/journal_contribution/Effective_Extraction_of_Keratin_from_Human_Hair_under_Mild_Conditions_Using_DES_Based_on_Choline_Chloride_and_Ethanolamine/24905340Test -
8دورية أكاديمية
المصدر: Crystals; Volume 13; Issue 7; Pages: 1020
مصطلحات موضوعية: molecular electrostatic potential, non-covalent interaction–reduced-density gradient analysis, chemical reactivity, quantum theory of atoms in molecules, crystal structure, Hirshfeld surface analysis, ADMET prediction, drug-likeness, drug-ability, pharmaceutical properties
وصف الملف: application/pdf
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9دورية أكاديمية
المؤلفون: Zhijun Zhao (784822), Jubao Gao (11949857), Mingsheng Luo (3628184), Xinyue Liu (170148), Yongsheng Zhao (1427761), Weiyang Fei (1298067)
مصطلحات موضوعية: Biophysics, Medicine, Ecology, Immunology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, reversible decarbonization solvent, reduced density gradient, quantum chemistry simulations, higher interaction energy, 15 – 333, molecular design method, simulation results illustrated, recyclability experiments using, il – co, 2 sub, experimental results illustrate, viscosity ionic liquids, ionic liquids, molecular simulation, experimental results, 15 k, smallest viscosity, molecular viewpoint, experimental conditions, results show, recent decades, molecules theory, industrial application, highest co
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10دورية أكاديمية
المصدر: Molecules; Volume 27; Issue 19; Pages: 6498
مصطلحات موضوعية: triple-decker phthalocyaninates, conformation, UV-vis-NIR spectroscopy, simplified Tamm–Dancoff approximation, noncovalent interactions, reduced density gradient, quantum theory of atoms in molecules
جغرافية الموضوع: agris
وصف الملف: application/pdf
العلاقة: Inorganic Chemistry; https://dx.doi.org/10.3390/molecules27196498Test