Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene.
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| Title: | Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene. |
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| Authors: | Ahmed M; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Yadav O; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Srivastava S; Department of Physics & Astrophysics, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Kant A; Department of Electrical Engineering, Central University of Haryana, Mahendergarh, Haryana, 123031, India., Mohapatra RK; Department of Chemistry, Government College of Engineering, Keonjhar, Odisha, 758002, India., Ansari M; Institut de Química Computacional i Catàlisi and Department of Chemistry, University of Girona, Girona, 17003, Spain. Electronic address: mansaribhu@gmail.com., Gupta MK; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: mkgupta@cuh.ac.in., Ansari A; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: ajaz.alam2@gmail.com. |
| Source: | Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109371. Date of Electronic Publication: 2026 Mar 19. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 41903470 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Ahmed+M%22">Ahmed M</searchLink>; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India.<br /><searchLink fieldCode="AU" term="%22Yadav+O%22">Yadav O</searchLink>; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India.<br /><searchLink fieldCode="AU" term="%22Srivastava+S%22">Srivastava S</searchLink>; Department of Physics & Astrophysics, Central University of Haryana, Mahendergarh, Haryana, 123031, India.<br /><searchLink fieldCode="AU" term="%22Kant+A%22">Kant A</searchLink>; Department of Electrical Engineering, Central University of Haryana, Mahendergarh, Haryana, 123031, India.<br /><searchLink fieldCode="AU" term="%22Mohapatra+RK%22">Mohapatra RK</searchLink>; Department of Chemistry, Government College of Engineering, Keonjhar, Odisha, 758002, India.<br /><searchLink fieldCode="AU" term="%22Ansari+M%22">Ansari M</searchLink>; Institut de Química Computacional i Catàlisi and Department of Chemistry, University of Girona, Girona, 17003, Spain. Electronic address: mansaribhu@gmail.com.<br /><searchLink fieldCode="AU" term="%22Gupta+MK%22">Gupta MK</searchLink>; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: mkgupta@cuh.ac.in.<br /><searchLink fieldCode="AU" term="%22Ansari+A%22">Ansari A</searchLink>; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. Electronic address: ajaz.alam2@gmail.com. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%229716237%22">Journal of molecular graphics & modelling</searchLink> [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109371. <i>Date of Electronic Publication: </i>2026 Mar 19. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%2C+Inc%22">Elsevier Science, Inc </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9716237 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-4243 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210933263%22">10933263 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Graph Model <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=41903470 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.jmgm.2026.109371 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 109371 Titles: – TitleFull: Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ahmed M – PersonEntity: Name: NameFull: Yadav O – PersonEntity: Name: NameFull: Srivastava S – PersonEntity: Name: NameFull: Kant A – PersonEntity: Name: NameFull: Mohapatra RK – PersonEntity: Name: NameFull: Ansari M – PersonEntity: Name: NameFull: Gupta MK – PersonEntity: Name: NameFull: Ansari A IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 07 Text: 2026 Jul Type: published Y: 2026 Identifiers: – Type: issn-electronic Value: 1873-4243 Numbering: – Type: volume Value: 146 Titles: – TitleFull: Journal of molecular graphics & modelling Type: main |
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