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1Academic Journal
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2Academic Journal
المؤلفون: Pooja Sharma, Prabhat Ranjan, Tanmoy Chakraborty
المصدر: Chemical Physics Impact, Vol 7, Iss , Pp 100344- (2023)
مصطلحات موضوعية: Tl-based perovskite, DFT and TD-DFT, HOMO-LUMO energy gap, TLSrCl3, Hardness, Refractive index, Physics, QC1-999, Chemistry, QD1-999
وصف الملف: electronic resource
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3Report
المؤلفون: Fong, Clifford
المساهمون: Eigenenergy, Eigenenergy Adelaide South Australia Australia
المصدر: https://hal.science/hal-03976270 ; Eigenenergy Adelaide South Australia Australia. 2023.
مصطلحات موضوعية: Coenzyme Q 10 Vitamin E Redox cycles Antioxidation Cell membranes Statins lipid peroxidation Oxidative stress Free radicals Quantum mechanics Abbreviations CoQ10 Coenzyme Q10 or Ubiquinone, CoQ10H2 Ubiquinol, CoQ10H Ubisemiquinone radical, Vit E vitamin E or α-tocopherol, LDL Low-density lipoprotein, HDL High-density lipoprotein, ε Dielectric constant, SolvEn Total solvation energy, Electrostatic solvation energy ESE, CDS Nonelectrostatic cavity dispersion solvent structure of the first solvation shell, ΔG solvation free energy of truncated CoQ10H, ES First excited state excitation energy, HL HOMO-LUMO energy gap, HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital, PUFA Polyunsaturated fatty acid, Coenzyme Q 10, Vitamin E, Redox cycles, Antioxidation, Cell membranes, Statins, lipid peroxidation, Oxidative stress, Free radicals, Quantum mechanics, Abbreviations CoQ10 Coenzyme Q10 or Ubiquinone, CoQ10H, Ubisemiquinone radical, [CHIM]Chemical Sciences
Relation: hal-03976270; https://hal.science/hal-03976270; https://hal.science/hal-03976270/document; https://hal.science/hal-03976270/file/CoQ10%20VitE%20Antioxid.pdf
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4Academic Journal
المؤلفون: Musa Heidari Nezhad Janjanpour, Mahshad Vakili, Shahla Daneshmehr, Khodadad Jalalierad, Fatemeh Alipour
المصدر: Chemical Review and Letters, Vol 1, Iss 2, Pp 45-48 (2018)
مصطلحات موضوعية: fullerene, c20-c30, carbon nanoclusters, homo–lumo energy gap, dft, Chemistry, QD1-999
وصف الملف: electronic resource
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5Academic Journal
المؤلفون: Raju Tiwari, Mahendra Nath
المصدر: SynOpen, Vol 02, Iss 02, Pp 0133-0137 (2018)
مصطلحات موضوعية: brønsted acid catalyst, p-dbsa, β-fused diporphyrins, electrochemistry, homo-lumo energy gap, photophysical properties, Chemistry, QD1-999
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2509-9396
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6Academic Journal
المؤلفون: Budyka M.F., Sheka E.F., Popova N.A.
المصدر: Reviews on Advanced Materials Science
مصطلحات موضوعية: Carbon, Chemical analysis, Chemical modification, Computation theory, Electromagnetic wave absorption, Excited states, Fractals, Ground state, Molecules, Nanocrystals, Photonics, Semiconductor quantum dots, Virtual reality, Chemical compositions, Computational tools, Electron configuration, Electronic systems, HOMO-LUMO energy gap, Open-shell molecules, Reduced graphene oxides, Spectral properties, Graphene
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7Report
المؤلفون: Fong, Clifford
المساهمون: Eigenenergy, Eigenenergy Adelaide, South Australia, Australia
المصدر: https://hal.archives-ouvertes.fr/hal-03347139 ; [Research Report] Eigenenergy Adelaide, South Australia, Australia. 2021.
مصطلحات موضوعية: HOMO-LUMO energy gap, excitation energy, SARS-CoV-2, Vero E6-hTMPRSS2 cells, polyether ionophores, carrier ionophores, E protein ion channel, ion channel inhibitors, voltage controlled ion channels, molecular volumes, TD DFT, quantum mechanics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THER]Chemical Sciences/Medicinal Chemistry
Relation: hal-03347139; https://hal.archives-ouvertes.fr/hal-03347139; https://hal.archives-ouvertes.fr/hal-03347139v2/document; https://hal.archives-ouvertes.fr/hal-03347139v2/file/Ionophores%20and%20inhibition%20of%20SARS%20Ion%20Channels.pdf
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8Report
المؤلفون: Fong, Clifford
المساهمون: Eigenenergy, Eigenenergy Adelaide South Australia Australia
المصدر: https://hal.archives-ouvertes.fr/hal-03200926 ; [Research Report] Eigenenergy Adelaide South Australia Australia. 2021.
مصطلحات موضوعية: SARS-CoV-2, E protein ion channel, ion channel inhibitors, transmembrane electrical dipole potential, voltage gated ion channels, TD DFT, excitation energy, HOMO-LUMO energy gap, docking binding energy, quantum mechanics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THER]Chemical Sciences/Medicinal Chemistry
Relation: hal-03200926; https://hal.archives-ouvertes.fr/hal-03200926; https://hal.archives-ouvertes.fr/hal-03200926/document; https://hal.archives-ouvertes.fr/hal-03200926/file/Inhibition%20of%20SARS%20E%20Ion%20Channel_1.pdf
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9Report
المؤلفون: Fong, Clifford
المساهمون: Eigenenergy, Eigenenergy Adelaide, South Australia, Australia
المصدر: https://hal.archives-ouvertes.fr/hal-03265354 ; [Research Report] Eigenenergy Adelaide, South Australia, Australia. 2021.
مصطلحات موضوعية: Mycobacterium tuberculosis, drug resistance, outer membrane, CpnT protein ion channel, ion channel inhibitors, cell membrane lipophilicity, isoniazid, ethambutol, pyrazinamide, cucurbit[7]uril, binding energy inclusion complexes, macrophages, quantum mechanics, TD DFT, excitation energy, HOMO-LUMO energy gap, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THER]Chemical Sciences/Medicinal Chemistry
Relation: hal-03265354; https://hal.archives-ouvertes.fr/hal-03265354; https://hal.archives-ouvertes.fr/hal-03265354/document; https://hal.archives-ouvertes.fr/hal-03265354/file/Tuberculosis.pdf
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10Academic Journal
المؤلفون: لیلی رحیمی اهر, زهره رحیمی اهر
المصدر: شیمی کاربردی روز, Vol 11, Iss 40, Pp 23-32 (2016)
مصطلحات موضوعية: solvents effects, homo-lumo energy gap, trans-cinnamaldehyde, dft, Chemistry, QD1-999
وصف الملف: electronic resource
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11Academic Journal
المؤلفون: Drissi, L. B., Ouarrad, H., Ramadan, F. Z., Fritzsche, W.
مصطلحات موضوعية: Calculations, Density functional theory, Diagnosis, Graphene, Light absorption, Nanocrystals, Optical properties, Perturbation techniques, Silicene, Density functionals, Electronic and optical properties, First-principles calculation, Geometric distortion, HOMO-LUMO energy gap, Many body perturbation theory, Optoelectronic properties, Time-dependent density, Semiconductor quantum dots
Time: 540
وصف الملف: application/pdf
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12Academic Journal
المؤلفون: Qudsia Arooj, Gregory J. Wilson, Feng Wang
المصدر: Materials; Volume 12; Issue 24; Pages: 4024
مصطلحات موضوعية: organic dye-sensitized solar cells (DSSCs), computer-aided rational design (CARD), HOMO-LUMO energy gap, DFT calculations, UV-Vis spectra
وصف الملف: application/pdf
Relation: Energy Materials; https://dx.doi.org/10.3390/ma12244024
الاتاحة: https://doi.org/10.3390/ma12244024
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13Academic Journal
المؤلفون: Bagdziunas, Gintautas, Gicevicius, Mindaugas, Abduloglu, Yasin, Ramanaviciene, Almira, Gumusay, Ogun, SoÄŸancı, TuÄŸba, Ak, Metin
مصطلحات موضوعية: 3,4-ethylenedioxythiophene, EDOT, PEDOT, Electrochemistry, Structural optimization, Azobenzene, Band gap, HOMO-LUMO energy gap, Conducting polymers, Electrochromic materials, Chemical synthesis, Density functional theory, DFT, Switching stability, Raman shifts, Electropolymerization, Electrochromism
Relation: ChemPhysChem; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://hdl.handle.net/11499/3855; 19; 20; 2735; 2740; WOS:000448062900016
الاتاحة: https://hdl.handle.net/11499/3855
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14Academic Journal
المؤلفون: Liu, Junzhi, Ma, Ji, Zhang, Ke, Ravat, Prince, Machata, Peter, Avdoshenko, Stanislav, Hennersdorf, Felix, Komber, Hartmut, Pisula, Wojciech, Weigand, Jan J., Popov, Alexey A., Berger, Reinhard, Müllen, Klaus, Feng, Xinliang
مصطلحات موضوعية: Antiaromatic Polycyclic Hydrocarbons, photovoltaics, HOMO−LUMO energy gap, Antiaromatische polyzyklische Kohlenwasserstoffe, Photovoltaik, HOMO − LUMO-Energielücke, info:eu-repo/classification/ddc/540, ddc:540
Relation: info:eu-repo/grantAgreement/Europäischer Sozialfonds/Horizon2020/100270084//Graphenzentrum Dresden/GraphD
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15Academic Journal
المؤلفون: Kurtay, Gülbin, SoÄŸancı, TuÄŸba, Güllü, Mustafa, Ak, Metin
مصطلحات موضوعية: Conducting polymers, Spectroscopic analysis, Electrochromic materials, Electrochromic devices, Computation theory, Density functional theory, Electrochemical oxidation, Electrochromism, Electron affinity, Electronic properties, Energy gap, Ionization potential, Monomers, Band gap engineering, Electrochromic properties, Electropolymerizable monomers, Geometry optimization, HOMO-LUMO energy gap, Hybrid density functional theory, LUMO energy levels
Relation: Journal of the Electrochemical Society; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://hdl.handle.net/11499/3809; https://doi.org/10.1149/2.0131610jes; 163; 10; H896; H905; WOS:000389150900129
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16
المؤلفون: Nasim Hassani
المصدر: Volume: 45, Issue: 1 119-131
Turkish Journal of Chemistryمصطلحات موضوعية: HOMO-LUMO energy gap, Band gap, Chemistry, Multidisciplinary, Formaldehyde, 010402 general chemistry, gas detection, DFT, 01 natural sciences, Article, Metal, chemistry.chemical_compound, Adsorption, Molecule, HOMO/LUMO, Metal phthalocyanine,formaldehyde,electronic properties,HOMO-LUMO energy gap,gas detection,DFT, 010405 organic chemistry, General Chemistry, 0104 chemical sciences, chemistry, visual_art, electronic properties, Phthalocyanine, visual_art.visual_art_medium, formaldehyde, Physical chemistry, Density functional theory, Metal phthalocyanine, Kimya, Ortak Disiplinler
وصف الملف: application/pdf
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17Academic Journal
المؤلفون: Al-Asadi, Rafid Hmedan, Saeed, Bahjat Ali, Fahad, Tarik Ali
المصدر: European Journal of Chemistry; Vol. 6 No. 3 (2015): September 2015; 248-253 ; 2153-2257 ; 2153-2249
مصطلحات موضوعية: DFT, DNP, Organotellurium, Vibrational spectra, Computational study, HOMO-LUMO energy gap
وصف الملف: application/pdf
Relation: https://www.eurjchem.com/index.php/eurjchem/article/view/1060/pdf_1060; https://www.eurjchem.com/index.php/eurjchem/article/view/1060
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18Academic Journal
المؤلفون: HASSANI, NASIM
المصدر: Turkish Journal of Chemistry
مصطلحات موضوعية: Metal phthalocyanine, formaldehyde, electronic properties, HOMO-LUMO energy gap, gas detection, DFT, Chemistry
وصف الملف: application/pdf
Relation: https://journals.tubitak.gov.tr/chem/vol45/iss1/13; https://journals.tubitak.gov.tr/context/chem/article/1154/viewcontent/kim_45_1_13_2006_12.pdf
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19
المؤلفون: Fong, Clifford
المساهمون: Eigenenergy
المصدر: https://hal.archives-ouvertes.fr/hal-03381209 ; 2021.
مصطلحات موضوعية: Mycobacterium tuberculosis, proton motive force, oxidative phosphorylation, outer membrane, ion channel inhibitors, ionophores, potassium and calcium ion homeostasis, hERG inhibitors, quantum mechanics, TD DFT, LFER: excitation energy, lipophilicity, HOMO-LUMO energy gap, molecular volume, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THER]Chemical Sciences/Medicinal Chemistry
Relation: hal-03381209; https://hal.archives-ouvertes.fr/hal-03381209; https://hal.archives-ouvertes.fr/hal-03381209/document; https://hal.archives-ouvertes.fr/hal-03381209/file/Tuberculosis%20PMF%20Ion%20Channels_1.pdf
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20Academic Journal
المؤلفون: H. C. Tandon, Asha Tandon
المصدر: Journal of Indian Chemical Society, Vol. 83(Feb 2006), 151-155, (2006-02-28)
مصطلحات موضوعية: Fluoroaryl-aminoalane dimers, dipole moment, HOMO-LUMO energy gap, heat of formation, PM3 method, atomic charges
Relation: https://doi.org/10.5281/zenodo.5816719; https://doi.org/10.5281/zenodo.5816720; oai:zenodo.org:5816720
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