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1دورية أكاديمية
المؤلفون: Asma M. Elsharif
المصدر: Arab Journal of Basic and Applied Sciences, Vol 30, Iss 1, Pp 26-46 (2023)
مصطلحات موضوعية: Acidic media, corrosion inhibition, E-octadec-9-enoic acid amides, frontier molecular orbital, mild steel, Science
وصف الملف: electronic resource
العلاقة: https://doaj.org/toc/2576-5299Test
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2دورية أكاديمية
المؤلفون: Abdul Manan, Hafiza Zara Tariq, Syeda Abida Ejaz, Aamer Saeed, Aftab Ahmed, Atteeque Ahmed, Tanveer A. Wani, Muhammad Saleem, Jabir Hussain, Ghulam Shabir, Hesham El-Seedi
المصدر: Results in Chemistry, Vol 7, Iss , Pp 101399- (2024)
مصطلحات موضوعية: Adamantyl, Oxobutanamide, α-Glucosidase, Urease, Acarbose, Frontier molecular orbital, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S221171562400095XTest; https://doaj.org/toc/2211-7156Test
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3دورية أكاديمية
المؤلفون: Faiz Rasool, Gang Wu, Iqra Shafiq, Shehla Kousar, Saba Abid, Norah Alhokbany, Ke Chen
مصطلحات موضوعية: Pharmacology, Biotechnology, Science Policy, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, smaller band gap, reduced band gap, larger bathochromic shift, generation defense technologies, frontier molecular orbital, 838 – 969, 720 × 10, 220 × 10, 949 nm ), transition density matrix, density functional theory, dtmr1 b, dtmd2 b, various analyses like, total sub, optical nonlinearity behavior, max sub, based nonlinear optical, 156 – 1, large nlo amplitude, derivatives (< b, via <, many optical
الإتاحة: https://doi.org/10.1021/acsomega.3c07596.s001Test
https://figshare.com/articles/journal_contribution/Heterocyclic_Donor_Moiety_Effect_on_Optical_Nonlinearity_Behavior_of_Chrysene-Based_Chromophores_with_Push_Pull_Configuration_i_via_i_the_Quantum_Chemical_Approach/24958180Test -
4دورية أكاديمية
المؤلفون: Chaozheng Li, Hao Dong, Rivaille Liu
مصطلحات موضوعية: Biophysics, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Electronic density difference, charge reorganisation, frontier molecular orbital, excited state intramolecular proton transfer, atomic electronegativity
الإتاحة: https://doi.org/10.6084/m9.figshare.25003597.v1Test
https://figshare.com/articles/journal_contribution/DFT_TDDFT_based_study_to_decipher_the_excited_state_intramolecular_proton_transfer_process_for_3-benzothiazol-2-yl-2-hydroxy-5-methyl-benzaldehyde-oxime/25003597Test -
5دورية أكاديمية
المؤلفون: Subham Das, Debojyoti Halder, R. S. Jeyaprakash
مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Pharmacology, Immunology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, hepatocellular carcinoma, watermap, ADME, frontier molecular orbital, thermodynamic
الإتاحة: https://doi.org/10.6084/m9.figshare.24972883.v1Test
https://figshare.com/articles/journal_contribution/Computational-guided_approach_for_identification_of_PI3K_alpha_inhibitor_in_the_treatment_of_hepatocellular_carcinoma_by_virtual_screening_and_water_map_analysis/24972883Test -
6دورية أكاديمية
المؤلفون: Yuxi Wang, Meng Zhang, Wenzhi Li, Yi Wang, Panwang Zhou
المصدر: Molecules, Vol 28, Iss 19, p 6921 (2023)
مصطلحات موضوعية: ESIPT, d-PET, thiophenol, frontier molecular orbital, Organic chemistry, QD241-441
وصف الملف: electronic resource
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7دورية أكاديميةTheoretical Study of Dodecafluorophenylene-Based Superalkalides with Significantly High NLO Response
المؤلفون: Areeg Sajjad, Sehrish Sarfaraz, Annum Ahsan, Imene Bayach, Malai Haniti S. A. Hamid, Nadeem S. Sheikh, Khurshid Ayub
مصطلحات موضوعية: Cell Biology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, shows negative charges, natural bond orbital, frontier molecular orbital, 80 × 10, nonlinear optical response, molecular dipole moments, doped quite easily, discover new approaches, vec sub, 3 sub, 13 sub, 10 sub, novel nlo materials, janus molecule dodecafluorophenylene, 4 sup, newly designed complexes, 6 sub, analysis also reveals, sub, nlo response, new entry, doped systems, dipole moment, develop materials, also rationalized, also pave
الإتاحة: https://doi.org/10.1021/acsomega.3c05791.s001Test
https://figshare.com/articles/journal_contribution/Theoretical_Study_of_Dodecafluorophenylene-Based_Superalkalides_with_Significantly_High_NLO_Response/24599700Test -
8دورية أكاديمية
المؤلفون: Ratna Singh, Jens Smiatek, Bruno M. Moerschbacher
المصدر: International Journal of Molecular Sciences ; Volume 24 ; Issue 18 ; Pages: 13792
مصطلحات موضوعية: N -acetyl- d -glucosamine (A), d -glucosamine (D), copper-chitosan complex, GlcN subunit with Cu 2+ bound at 2′NH 2 (D-Cu = M), quantum mechanics, density functional theory (DFT), frontier molecular orbital theory (FMO), average local ionization energy (Ī)
جغرافية الموضوع: agris
وصف الملف: application/pdf
العلاقة: Molecular Informatics; https://dx.doi.org/10.3390/ijms241813792Test
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9دورية أكاديمية
المؤلفون: Yasair S. S. Al-Faiyz, Sehrish Sarfaraz, Muhammad Yar, Sajida Munsif, Adnan Ali Khan, Bin Amin, Nadeem S. Sheikh, Khurshid Ayub
المصدر: Nanomaterials; Volume 13; Issue 2; Pages: 251
مصطلحات موضوعية: organophosphorus compounds, V-series nerve agents, frontier molecular orbital (FMO), electron density differences (EDD), sensing
وصف الملف: application/pdf
العلاقة: Nanoelectronics, Nanosensors and Devices; https://dx.doi.org/10.3390/nano13020251Test
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10دورية أكاديمية
المؤلفون: Peng, Heng, Hou, Hua-Yi, Chen, Xiang-Bai
المصدر: Química Nova. August 2021 44(8)
مصطلحات موضوعية: α-Linolenic acid, DFT calculation, Raman spectroscopy, atomic charge distribution, frontier molecular orbital
وصف الملف: text/html