15 results on '"density functional theory"'
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2. Selenyum Katkılı Çinko Oksit'in Yapısal ve Elektronik Özelliklerinin Teorik İncelenmesi.
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ÇELİK, Veysel
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CONDUCTION electrons , *ERROR analysis in mathematics , *SOLAR cells , *DENSITY functional theory , *ELECTRONIC structure , *ATOMS - Abstract
Due to its electronic properties, Zinc Oxide (ZnO) is one of the important materials used in new generation solar cells. However, it is necessary to increase the working efficiency of pure ZnO with the rays coming from the sun. Doping with foreign atoms is one of the important techniques in this sense. In this study, the doping of ZnO crystal with Se atom was investigated theoretically. Density functional theory (DFT) was used in the calculations. However, DFT+U correction was made in the calculations to correct the known errors of the theory. With this method, the band gap of pure ZnO was calculated at 3.27 eV. This value is close to the experimental value of 3.44 eV. The Se atom causes local distortions in the crystal structure. However, these deteriorations do not significantly change the characteristic properties of the ZnO crystal. Doping with Se mainly leads to a change in the electronic structure. When the Se and Zn atoms, which have more valence electrons, are replaced, two occupied energy levels are formed in the band gap, above the valence band maximum, due to impurity. These energy levels increase the light absorption activity of ZnO in the visible region. Another important data obtained is that the lack of oxygen in the Se-doped ZnO crystal positively affects the absorption activity in the visible region. [ABSTRACT FROM AUTHOR]
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- 2023
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3. The First-Principles Study On The Investigation of Magnetic and Electronic Properties of Ga4X3Mn (X = P and As)
- Author
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Aytaç Erkişi
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semiconductor ,antiferromagnetism ,ab initio calculations ,density functional theory ,yarı-iletken ,antiferromanyetizma ,ab initio hesaplamaları ,youğunluk fonksiyonel teorisi ,Science (General) ,Q1-390 - Abstract
In this study, the magnetic nature and also, electronic characteristics of Ga4X3Mn (X=P and As) systems, which have simple cubic structure confirming P4 ̅3m space group and 215 space number, have been reported. All calculations realized within the framework of ab initio simulation methods have been performed using the meta-generalized gradient (META-GGA) approach within the Density Functional Theory (DFT). In view of the energy-volume curves and the calculated cohesive and formation energies for considering four different types of magnetic orders, it has been detected that these compounds have A-type antiferromagnetic nature. Also, the examined electronic behaviors in the A-type antiferromagnetic order of the related systems show that all two compounds are semiconductors due to having small band gaps in their electronic band structures (Eg = 0.23 eV for Ga4P3Mn and Eg = 0.16 eV for Ga4As3Mn).
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- 2022
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4. Employing of 2-Acetylpyridine Based Chalcone as Hg2+ Sensing Material: Experimental and Theoretical Examination
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Alparslan Atahan, Mustafa Zengin, Mecit Aksu, and Ahmad Badreddin Musatat
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chalcone ,sensors ,uv/vis spectroscopy ,density functional theory ,kalkon ,sensörler ,uv/vis spektroskopisi ,yoğunluk fonksiyon teorisi ,Technology ,Engineering (General). Civil engineering (General) ,TA1-2040 ,Science ,Science (General) ,Q1-390 - Abstract
This study reports the evaluation of 2-acetylpyridine based chalcone structure as a useful sensing material for Hg2+ ion detection by the means of UV-visible spectroscopy. In this context, firstly, the most common twenty metal ions were treated by the chalcone structure which was synthesized from 2-acetylpyridine and 4-diphenylaminobenzaldehyde according to the known procedures. As result, the studied chalcone compound exhibited good sensing activity towards Hg2+ ion in acetonitrile/water medium with significant red-shift phenomenon. In addition, some photophysical/electronic parameters of the chalcone and its Hg2+ complex were determined experimentally and theoretically. B3LYP, PBE0 methods and SVP, TVZP, and TVZPP basis sets were used for theoretical calculations in acetonitrile media. Finally, experimental results were explained and the proposed sensing mechanism was supported via density functional theory (DFT) outputs.
- Published
- 2022
5. 2-(2-Bromo-5-Florofenil)-7-Metoksi-3-Nitro-2H-TiyokromenMolekülünün Kimyasal Aktivitesi, Hirshfeld Yüzey Analizi ve Moleküler Kenetleme Çalışmaları.
- Author
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BAYRAKDAR, Alpaslan
- Subjects
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MOLECULAR orbitals , *DENSITY functional theory , *BINDING energy , *DRUG design , *SURFACE analysis , *MOLECULAR docking , *INTERMOLECULAR interactions - Abstract
In this article, the structural and electronic properties of 2-(2-Bromo-5-Fluorophenyl)-7-Methoxy-3-Nitro-2H-Thiochromene were investigated theoretically using density functional theory. Molecular orbital analysis HOMO-LUMO was used to investigate the stability of the molecule. Intramolecular and intermolecular interactions in the crystal structure of the title compound were visualized by hirshfeld surface analysis and examined. Lipinski's rule of five showed that the 2-(2-Bromo-5-Fluorophenyl)-7-Methoxy-3-Nitro-2H-Thiochromene molecule is an orally active candidate and may be suitable for new drug design. In the last part of the study, the best binding pose of 4RJ3 PDB encoded protein to the ligand (the molecule under study) was determined by molecular docking method, and the binding energy and binding mechanism were examined. [ABSTRACT FROM AUTHOR]
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- 2023
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6. 4-(5-metil-[1, 2, 4] triazolo [1, 5-a] pirimidin-7-iloksi) ftalonitrilin Yapısal ve Spektral Özellikleri: TD-DFT Yöntemi ile Analizi, ADME analizi ve Moleküler Doking Simülasyonları.
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ALTUN, Kenan, YILDIKO, Ümit, TANRIVERDİ, Aslıhan Aycan, TEKEŞ, Ahmet Turan, ATA, Ahmet Çağrı, KARTAL, Barış, and ÇAKMAK, İsmail
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DENSITY functional theory , *DOSAGE forms of drugs , *BENZENEDICARBONITRILE , *ENERGY bands , *BAND gaps - Abstract
In this study, 4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-yloxy) phthalonitrile (coded as MTPPN) was chosen as the phthalonitrile compound and the quantum chemical and in-silico studies have been done. First, the basis set of the time dependent density functional theory (TD-DFT) method was used and the boundary orbital energies and band gap calculations of the molecule were performed. Analysis of atoms in molecules (AIM) theoretical calculations is presented to learn about electron density and bond critical point. In addition, absorption, distribution, metabolism, and excretion analyzes (ADME) were performed for the drug potential of the compound. On some enzymes effect of MTPPN compound was examined. The docking score was obtained for AChE, BChE, α-GLY proteins -7.864, -6.848, and -5.511 kcal/mol, respectively. MTPPN gave a good inhibitory performance in an in-silico study as a drug candidate. [ABSTRACT FROM AUTHOR]
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- 2022
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7. A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
- Author
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Aytaç Erkişi and Gokhan Surucu
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half-metallic ,ferromagnet ,density functional theory ,chalcogenide ,mechanical properties ,Science (General) ,Q1-390 - Abstract
In this study, the electronic behavior and mechanical properties of the ferromagnetic chalcospinel manganese-based selenide (AgMn2Se4) which crystallized in face centered cubic structure with space group Fd3 ̅m and space number 227, were investigated. All ab initio calculations were carried out by Generalized Gradient Approximation (GGA) under spin polarization. For this composition, three different type magnetic orders were considered to detect the most stable magnetic character. For the given composition, the results of the computations indicate its ferromagnetic nature since this compound has a lower ground state energy in this magnetic order than in other magnetic phases. After determining the most energetically stable magnetic phase, the electronic behavior in this magnetic arrangement was examined. The observed electronic band structure under spin polarization of this compound shows that this selenide system is almost half-metallic material due to having small band gap (Eg = 0.09 eV) in the minority spin state. In addition, the mechanical stability was determined with the help of elastic constants which were also employed to determine the mechanical characteristics of this compound.
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- 2021
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8. XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi.
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ALBAYRAK, Erol
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ELASTIC constants , *ELECTRONIC band structure , *TERNARY alloys , *SPINTRONICS , *ELASTICITY , *DENSITY functional theory , *ALLOYS - Abstract
Structural, magnetic, electronic and elastic properties of the ternary Ti2RuSn alloy in reverse- Heusler (XA) structure were investigated using density functional theory and generalized grandyent approach. It was seen that the calculated optimized lattice constant, total magnetic moment and electronic band structure were compatible with the available data in the literature. From the spin polarized band calculation, it was predicted that the Ti2RuSn alloy has a band gap of 0.405 eV in the spin-down orientation, while it shows metallic properties in the spin-up orientation and therefore has a semi-metallic ferromagnetic nature. The results of the second order elastic constants were found to meet the Born mechanical stability criteria for this alloy and to be mechanically stable. In addition, it was determined that this alloy, which has a B/G ratio of 3.23 according to Pugh criteria, has a ductile nature due to its greater than 1.75 limit and exhibits anisotropic behavior due to its anisotropy factor (A) of 2.88. It can be said that the investigated alloy is a promising candidate for spin electronics applications. [ABSTRACT FROM AUTHOR]
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- 2022
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9. 2-kloro-1-(6-floro-3,4-dihidro-2H-kromen-2yl)ethanon Yapısının Yoğunluk Fonksiyonel Kuramı İle Kimyasal Aktivite HesaplamalarıZeynep DEMİRCİOĞLU1*, Serap UZUN2.
- Author
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DEMİRCİOĞLU, Zeynep and UZUN, Serap
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MOLECULAR shapes , *MOLECULAR interactions , *DENSITY functional theory , *ELECTRIC potential , *SURFACE analysis , *FRONTIER orbitals - Abstract
In this study, the 2-chloro-1-(6-flouro-3,4-dihydro-2H-chromen-2yl)ethanone molecule which was synthesized and whose structure was illuminated by X-ray diffraction method in previously study was determined by chemical activity, second order nonlinear optical properties and interactions with DNA bases were investigated. Density functional theory was chosen as the theoretical method because of it is significant values close to experimental and its computational cost. There is no imaginary frequencies was observed as a result of the frequency calculations also supported the optimized structure and thus other properties were obtained and interpreted from the optimized structure. The stable molecular geometry of the studied molecule was obtained by optimization. DFT/B3LYP/6-311++G(d,p) bases set was used in all theoretical calculations. It was seen that the geometric parameter values of the optimized molecule were compatible with the experimental data and thus other properties obtained through the optimized structure were calculated and interpreted. In the calculation of the chemical activity of the molecule, hardness, softness and other chemical activity parameters were obtained by frontier molecular orbital (HOMO, LUMO) energies. Molecular electrostatic potential (MEP), charge population and Fukui functional analaysis was determined in which regions the structure is susceptible to chemical interactions. Inaddition to these, molecular interactions, Hirshfeld surface maps, interaction percentages of atoms with each other (2D-finger print) were examined by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]
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- 2022
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10. Fenazin Tabanlı Bileşiklerin OLED ve TADF Özelliklerinin İncelenmesi.
- Author
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TURHAN, Zeynep Şilan
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DELAYED fluorescence , *DENSITY functional theory , *BAND gaps , *PHENAZINE , *FUNCTIONALS - Abstract
In this study, dibenzo[a,c]phenazine based acceptor was combined with donors and acceptor to obtain donor-π-acceptor type potential thermally activated delayed fluorescence (TADF) emitters. All molecules’ structural and electronic properties were computed theoretically at the level of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) with the application of three different hybrid functionals. Most of the designed structures were found to have the potential to be TADF compounds. This is because it has a very narrow energy gap between the first excited single and triple states. As a result, the designed derivatives can be calculated as the best candidates for the purpose and also have very strong potential to serve as an efficient Organic Light (Emitting Diode) OLED material [ABSTRACT FROM AUTHOR]
- Published
- 2021
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11. Co-M-Ni (M= Fe, Ag) Geçiş Metali Nanoalaşımlarının Yapısal, Enerjik ve Manyetik Özellikleri.
- Author
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YILDIRIM, Hüseyin
- Published
- 2021
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12. Potansiyel Korozyon İnhibitörü Olarak Pirimidin Türevlerinin DFT Hesaplaması ile Teorik Çalışmalar.
- Author
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ERGAN, Erdem
- Subjects
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FRONTIER orbitals , *MOLECULAR orbitals , *DENSITY functional theory , *ELECTRIC potential , *CORROSION prevention , *ELECTRONEGATIVITY - Abstract
In this work, the corrosion prevention behaviors of pyrimidine derivatives (1-12) were investigated by theoretical quantum chemical calculation. Quantum chemical parameters obtained by theoretical calculations such as the Highest Occupied Molecular Orbital (HOMO), Lowest Empty Molecular Orbital (LUMO), molecular electrostatic potential maps (MEP), electronegativity (χ), chemical potential (µ), global electrophilicity index (ω), chemical hardness (η) and global softness (σ) for all compounds were studied using density functional theory (DFT) at the B3LYP / 6-31G (d, p) level. Also, the fraction of transferred electrons (ΔN) between the iron surface and the pyrimidine derivatives compounds were calculated. However, nonlinear optical (NLO) properties have also been investigated. When the quantum chemical parameters obtained by theoretical calculations are examined, it has shown that compound 10 can be used as a good corrosion inhibitor with small ΔEgap (EHOMO-ELUMO), chemical hardness (η) values and high global electrophilicity index (ω), "ΔN" values. [ABSTRACT FROM AUTHOR]
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- 2021
- Full Text
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13. A density functional theory study on the linear and nonlinear optical behavior of single fluoreatoom doped lithium plugs
- Author
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Güvenir, Selçuk, Ünal, Arslan, and Güvenir, Selçuk
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Optik Özellikler ,Flor ,Lump ,Lityum ,DFT ( Density Functional Theory) ,Fluorine ,Lithium ,Yoğunluk Fonksiyonel Teorisi ,DFT ,YFT (Yoğunluk Fonksiyonel Teorisi) ,Topak ,YFT ,Optical Properties ,Density Functional Theory - Abstract
Tek halojen atomu doplamalı lityum topakların lityum bazlı pil, optik sensör, iletişim ve veri depolama sistemlerinde kullanılabilmesi için optik özelliklerin potansiyel uygulamalar ve malzemelere uygulanmalarının artması amaçlanmıştır. Çizgisel LinF (n=1-8) topaklar ve çizgisel olmayan LinF (n=2-8) topakların en kararlı yapılarının optik davranışlarını ortaya çıkarmaktır. Bu çalışmada; tek flor atom doplamalı lityum topaklarının çizgisel (LinF, n=1-8) kararlı yapıları ile çizgisel olmayan (LinF, n=2-8) kararlı yapılarda ki optik özelliklerini, hibrit-yoğunluk fonksiyonel teorisi (h-YFT) yardımıyla kuramsal olarak araştırılmıştır. It is aimed to increase the application of optical properties to potential applications and materials so that single halogen atom doped lithium pellets can be used in lithium-based batteries, optical sensors, communication and data storage systems. The aim is to reveal the optical behavior of the most stable structures of linear LinF (n=1-8) pellets and nonlinear LinF (n=2-8) pellets. In this study; the optical properties of linear (LinF, n=1-8) stable structures and non-linear (LinF, n=2-8) stable structures of single fluorine atom-doped lithium pellets were investigated theoretically with the help of hybrid-Density Functional Theory (h-DFT).
- Published
- 2023
14. Theoretical investigation of the structural, electronic, elastic and thermodynamic properties of Ti2RuSn reverse-Heusler alloy in XA structure
- Author
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ALBAYRAK, Erol
- Subjects
Yoğunluk fonksiyonel teori ,elastik özellikler ,ters-Heusler ,yarı metalik malzemeler ,Fizik, Uygulamalı ,Density functional theory ,elastic properties ,inverse-Heusler ,semi-metallic materials ,Physics, Applied - Abstract
Ters-Heusler (XA) yapıdaki üçlü Ti2RuSn alaşımının bazı yapısal özellikleri, manyetikliği, elektronik yapısı ve ayrıca elastisitesi DFT olarak bilinen yoğunluk fonksiyonel teorisi içerisinde yer alan genelleştirilmiş grandyent kabulleri kullanılarak incelenmiştir. Hesaplanan optimize edilmiş örgü sabitinin, toplam manyetik momentin ve elektronik bant yapısının literatürde yer alan mevcut verilerle uyumlu olduğugörüldü. Spin polarize bant hesaplamasından, Ti2RuSn alaşımı spin-aşağı yöneliminde 0.405 eV'luk bir yasak enerji aralığına sahipken, spin-yukarı yöneliminde metalik özellik göstermekte olduğu ve bundan dolayı yarı metalik ferromanyetik bir doğaya sahip olduğu tahmin edildi. İkinci dereceden elastik sabitlerinin sonuçlarının, bu alaşım için Born mekanik kararlılık kriterlerini karşıladığı ve mekanik olarak kararlı olduğu anlaşıldı. Ayrıca, Pugh kriterlerine göre B/G oranı 3.23 olan bu alaşımın 1.75 sınırından büyük olması nedeniyle sünek bir doğaya sahip olduğu ve anizotropi faktörü (A) 2.88 olması nedeniyle anizotropik davranış gösterdiği tespit edildi. İncelenen bu alaşımın spin elektroniği uygulamaları için umut verici bir aday olduğu söylenebilir., Structural, magnetic, electronic and elastic properties of the ternary Ti2RuSn alloy in reverseHeusler (XA) structure were investigated using density functional theory and generalized grandyentapproach. It was seen that the calculated optimized lattice constant, total magnetic moment and electronic band structure were compatible with the available data in the literature. From the spin polarized band calculation, it was predicted that the Ti2RuSn alloy has a band gap of 0.405 eV in the spin-down orientation, while it shows metallic properties in the spin-up orientation and therefore has a semi-metallic ferromagnetic nature. The results of the second order elastic constants were found to meet the Born mechanical stability criteria for this alloy and to be mechanically stable. In addition, it was determined that this alloy, which has a B/G ratio of 3.23 according to Pugh criteria, has a ductile nature due to its greater than 1.75 limit and exhibits anisotropic behavior due to its anisotropy factor (A) of 2.88. It can be said that the investigated alloy is a promising candidate for spin electronics applications.
- Published
- 2022
15. Bazı siklobütan bileşiklerin X-ışını kırınımı ve spektroskopik yöntemler kullanılarak deneysel ve teorik olarak incelenmesi
- Author
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Şimşek, Okan and OMÜ, Lisansüstü Eğitim Enstitüsü, Fizik Ana Bilim Dalı
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density ,yoğunluk fonksiyoneli teorisi ,XRD ,Hirshfeld yüzey analizi ,DFT ,NMR ,X-ray diffraction ,FT-IR ,siklobütan ,cyclobutane ,Hirshfeld surface analysis ,YFT ,density functional theory ,X-ışını kırınımı - Abstract
Bu tez çalışmasında; 5-(3-metil-3-fenilsiklobutil)-6H-1,3,4-tiadiazin-2-amin (C14H17N3S) (I), 4,4'-Bis(3-mesitil-3-metilsiklobutil)-2,2'-bitiazol (C34H40N2S2) (II), N-(4-(3-metil-3mesitilsiklobutil)-1H-imidazol-2-yl)asetamid (C19H25N3O) (III) ve 4-((4-(3-metil-3-fenilsiklobutil)tiazol-2-yl)amino)-4-oksobut-2-enoik-asit (C18H18N2O3S) (IV) adlı siklobütan halkası içeren dört adet bileşik incelenmiştir. Sikloalkan bileşiği olan siklobütanlar, tek halkaya sahiptir ve renksizdir. Siklobütanlar, biyoaktif doğal ürünlerde benzersiz bir yapısal özellik sunan dört üyeli karboksillerdir (Hui, et al., 2021). Yalnız başına çok önemli bir özelliğe sahip değil iken; karmaşık türevleri, biyoloji ve biyoteknoloji uygulamalarında çok önemli bir yere sahiptir. Siklobütanların karboksilik asit türevlerinden oluşan bileşiklerin anti-inflamatuar ve antidepresan aktivitelerine ve ayrıca sıvı kristal özelliklerine sahip oldukları bilinmektedir (Dehmlow and Schmidt, 1990). Bu tezde incelenen kristaller, Fırat Üniversitesi Kimya Bölümü Laboratuvarı'nda sentezlenmiş ve kristallerin FT-IR, 1H-NMR ve 13C-NMR spektrumları deneysel olarak elde edilmiştir. X-ışını kırınım verileri ise Ondokuz Mayıs Üniversitesi Fizik Bölümü Kristalografi Laboratuvarı'ndaki STOE IPDS−II difraktometresinden elde edilmiştir. X-ışını kırınım verileri kullanılarak, WinGx paket programları ile kristallerin yapı analizi yapılmıştır. Deneysel verileri desteklemek amacıyla, bileşiklerin X-ışını kırınımından elde edilen moleküler geometrileri Yoğunluk Fonksiyonel Teorisi (YFT) ve B3LYP yöntemi kullanılarak, Gaussian 09W ve GaussView 5.0.9 paket programları ile optimize edilmiş, teorik olarak IR ve NMR spektrumları hesaplanmıştır. Teorik hesaplamalarda baz seti olarak 6-31G (d) ve 6-31G (d, p) kullanılmıştır. Elde edilen teorik değerler ile deneysel değerler karşılaştırılmış ve birbiriyle uyumlu olduğu sonucuna ulaşılmıştır. Ayrıca, CrystalExplorer 17.5 programı ile Hirshfeld yüzey analizi yapılarak moleküller arası etkileşimlerin üç boyutlu görselleri ve molekül içi atomik etkileşimlerin iki boyutlu parmak izi gösterimi oluşturulmuştur. In this thesis study; four compounds containing the cyclobutane ring named 5-(3-methyl-3-phenylcyclobutyl)-6H-1,3,4-thiadiazine-2-amine (C14H17N3S) (I), 4,4'-Bis(3-mesityl-3-methylcyclobutyl)-2,2'-bithiazole (C34H40N2S2) (II), N-(4-(3-methyl-3mesitylcyclobutyl)-1H-imidazol-2-yl)acetamide (C19H25N3O) (III) and 4-((4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)amino)-4-oxobut-2-enoicacid (C18H18N2O3S) (IV) were investigated. Cyclobutane, which is a cycloalkane compound, has a single ring and is colorless. Cyclobutans are four-membered carboxyls that present a unique structural feature in bioactive natural products (Hui, et al., 2021). While it does not have a very important feature on its own; complex derivatives have a very important place in biology and biotechnology applications. It is known that compounds consisting of carboxylic acid derivatives of cyclobutane have anti-inflammatory and antidepressant activities as well as liquid crystal properties (Dehmlow and Schmidt, 1990). The crystals examined in this thesis were synthesized in the Laboratory of the Chemistry Department of Fırat University and the FT-IR, 1H-NMR and 13C-NMR spectra of the crystals were obtained experimentally. X-ray diffraction data were obtained from the STOE IPDS−II diffractometer at Ondokuz Mayıs University, Department of Physics, Crystallography Laboratory. By using X-ray diffraction data, the structure analysis of the crystals was done with WinGx package programs. In order to support the experimental data, the molecular geometries of the compounds obtained from X-ray diffraction were optimized with the Gaussian 09W and GaussView 5.0.9 package programs, using the Density Functional Theory (DFT) and B3LYP method, theoretically, IR and NMR spectra were calculated. In the theoretical calculations, 6-31G (d) and 6-31G (d, p) basis sets were used. The theoretical values obtained and the experimental values were compared and it was concluded that they were compatible with each other. In addition, three-dimensional visuals of intermolecular interactions and two-dimensional fingerprint representation of intramolecular atomic interactions were created by performing Hirshfeld surface analysis with the CrystalExplorer 17.5 program.
- Published
- 2022
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