Embedded Files
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Theoretical exploration of a di-carbazole based dye for 3rd generation dye-sensitized solar cells
Theoretical exploration of a di-carbazole based dye for 3rd generation dye-sensitized solar cells
Sumit Sahil Malhotra, Mukhtar Ahmed, Manjeet Kumar, Mohammed A. Amin, Salah M. El-Bahy, Zeinhom M. El-Bahy, Ranjan Kumar Mohapatra, Azaj Ansari, Mater. Today Commun. 2024, 110182
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Metal-free and natural dye-sensitized solar cells: recent advancements and future perspectives
Metal-free and natural dye-sensitized solar cells: recent advancements and future perspectives
Sumit Sahil Malhotra, Mukhtar Ahmed, Manoj Kumar Gupta, Azaj Ansari, Sustain. Energ. Fuels, 2024
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Anti-quorum sensing activity of α-amidoamides against Agrobacterium tumefaciensNT1: Insights from molecular docking and dynamic investigations to synergistic approach of metronidazole release from gel formulations
Anti-quorum sensing activity of α-amidoamides against Agrobacterium tumefaciensNT1: Insights from molecular docking and dynamic investigations to synergistic approach of metronidazole release from gel formulations
Sharol Sebastian, Yajat Rohila, Meenakshi, Azaj Ansari, Sounok Sengupta, Deepak Kumar, Namita Srivastava, Lokender Kumar, Manoj K. Gupta, Microb. Pathog., 2024, 193, 106787
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Atom-economical synthesis, antimicrobial assessment, and molecular dynamics of indole-derived peptidomimetics for improved therapeutic insights
Atom-economical synthesis, antimicrobial assessment, and molecular dynamics of indole-derived peptidomimetics for improved therapeutic insights
Sharol Sebastian, Yajat Rohila, Meenakshi, Shaurya Prakash, Antresh Kumar,
Sounak Sengupta, Deepak Kumar, Azaj Ansari, Manoj K. Gupta, J. Mol. Struct., 2024, 1318, 139211
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Enhancing conductivity in polymers: The role of metal ions in conducting polymer systems
Enhancing conductivity in polymers: The role of metal ions in conducting polymer systems
Ashish K. Sarangi, Lizaranee Tripathy, Azaj Ansari, Ranjan K. Mohapatra, Sushil Kumar Bhoi, Polym. Adv. Technol., 2024, 35, e6505
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Theoretical exploration of copper based electrolytes for third generation dye sensitized solar cells
Theoretical exploration of copper based electrolytes for third generation dye sensitized solar cells
Sumit Sahil Malhotra, Manjeet Kumar, Manoj Kumar Gupta, Azaj Ansari, Mater. Today Commun. 2024, 39, 109208
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N-Hydroxyalkanamide Based Organo/hydrogels as Novel Scaffolds for pH-Dependent Metronidazole and Theophylline Release
N-Hydroxyalkanamide Based Organo/hydrogels as Novel Scaffolds for pH-Dependent Metronidazole and Theophylline Release
Monika, Meenakshi, Mettle Brahma, Mulaka Maruthi, Sermadurai Selvakumar, Azaj Ansari, Manoj K. Gupta, Chem. Biodiversity., 2024, 21, e202400105
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Transmission dynamics, complications and mitigation strategies of the current mpox outbreak: A comprehensive review with bibliometric study
Transmission dynamics, complications and mitigation strategies of the current mpox outbreak: A comprehensive review with bibliometric study
Ranjan K. Mohapatra, Puneet K. Singh, Francesco Branda, Snehasish Mishra, L. V. Simhachalam Kutikuppala, Tarun K. Suvvari, Venkataramana Kandi, Azaj Ansari, Dhruv N. Desai, Mubarak Alfaresi, Nawal A. Al Kaabi, Mona A. Al Fares. , Mohammed Garout, Muhammad A. Halwani, Mohammed Alissa, Ali A. Rabaan, Rev. Med. Virol., 2024, 34, e2541
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DFT and TDDFT exploration on Electronic Transitions and Bonding Aspect of DPA and PTDC Ligated Transition Metal Complexes
DFT and TDDFT exploration on Electronic Transitions and Bonding Aspect of DPA and PTDC Ligated Transition Metal Complexes
Mukhtar Ahmed, Sumit Sahil Malhotra, Oval Yadav, Monika, Charu Saini, Neha Sharma, Manoj Kumar Gupta, Ranjan Kumar Mohapatra, Azaj Ansari, J. Mol. Model. 2024, 30, 122
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Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe(iv) and Fe(v) oxidants: a comparative theoretical study
Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe(iv) and Fe(v) oxidants: a comparative theoretical study
Oval Yadav,‡ Manjeet Kumar,‡ Ranjan K. Mohapatra, Manoj Kumar Gupta, Mursaleem Ansari, Azaj Ansari, New J. Chem., 2024, 48, 6132-6141 (‡ = These authors contributed equally to this work )
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A Comprehensive Review of the Diverse Spectrum Activity of 1,2,3-Triazole-linked Isatin Hybrids
A Comprehensive Review of the Diverse Spectrum Activity of 1,2,3-Triazole-linked Isatin Hybrids
Yajat Rohila, Sharol Sebastian, Azaj Ansari, Deepak Kumar, Dinesh Kumar Mishra, Manoj Kumar Gupta, Chem. Biodivers., 2024, 21, e202301612
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C–H bond activation by high-valent iron/cobalt–oxo complexes: a quantum chemical modeling approach
C–H bond activation by high-valent iron/cobalt–oxo complexes: a quantum chemical modeling approach
Manjeet Kumar, Manoj Kumar Gupta, Mursaleem Ansari, Azaj Ansari, Phys. Chem. Chem. Phys., 2024, 26, 4349-4362
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Supramolecular Organo/hydrogel-Fabricated Long Alkyl Chain α-Amidoamides as a Smart Soft Material for pH-Responsive Curcumin Release
Supramolecular Organo/hydrogel-Fabricated Long Alkyl Chain α-Amidoamides as a Smart Soft Material for pH-Responsive Curcumin Release
Sharol Sebastian, Yajat Rohila, Eqvinshi Yadav, Priya Bhardwaj, Yangala Sudheer Babu, Mulaka Maruthi, Azaj Ansari, Manoj K. Gupta, Biomacromolecules, 2024, 25, 2, 975–989
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Fabrication of Unique Mixed-Valent CoICoII and Cu(I)Cu(II) Metal–Organic Frameworks (MOFs) for Desulfurization of Fuels: A Combined Experimental and Theoretical Approach toward Green Fuel
Fabrication of Unique Mixed-Valent CoICoII and Cu(I)Cu(II) Metal–Organic Frameworks (MOFs) for Desulfurization of Fuels: A Combined Experimental and Theoretical Approach toward Green Fuel
Hatem A. M. Saleh, Shabnam Khan, Manjeet Kumar, Azaj Ansari, M. Shahid, Farasha Sama, Khalil M. A. Qasem, Mohammad Yasir Khan, Mohd Mehtab, Musheer Ahmad, Mansour A. S. Salem, Inorg. Chem. 2024, 63, 1, 329–345
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Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non-Heme High-Valent FeIV=O Species
Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non-Heme High-Valent FeIV=O Species
Ravi Kumar, Azaj Ansari, Peter Comba, Gopalan Rajaraman, Chem. Eur. J, 2024, 30, e202303300
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DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting
DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting
Mukhtar Ahmed, Manoj Kumar Gupta, Azaj Ansari, J. Mol. Model, 2023 29, 358
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The neglected continuously emerging Marburg virus disease in Africa: A global public health threat
The neglected continuously emerging Marburg virus disease in Africa: A global public health threat
Devang Srivastava, Lakshmi Venkata Simhachalam Kutikuppala, Pooja Shanker, Rudra Narayan Sahoo, Gurudutta Pattnaik, Rasmita Dash, Venkataramana Kandi, Azaj Ansari, Snehasish Mishra, Dhruv N. Desai, Ranjan K. Mohapatra, Ali A. Rabaan, Md. Kudrat-E-Zahan, Health sci. rep, 2023, 6, e1661
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Synthesis, structural characterization, DFT studies, hirschfel surface analysis, and molecular docking studies of a Cu(II) complex derived from salicylaldehyde
Synthesis, structural characterization, DFT studies, hirschfel surface analysis, and molecular docking studies of a Cu(II) complex derived from salicylaldehyde
S. Kadhiravan, Mohammad Azam, Manjeet Kumar, Azaj Ansari, Ranjan K. Mohapatra, Saud I. Al-Resayes, Yathreb Oueslati, Mahboob Alam, K. Rajkumar, G. SenthilKumar, Polyhedron, 2023, 246, 116691
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Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights
Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights
Manjeet Kumar, Anagha Kizhake Talakkal, Ranjan K. Mohapatra, Azaj Ansari, J. Mol. Model, 2023, 29, 336
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Analyzing the emerging patterns of SARS-CoV-2 Omicron subvariants for the development of next-gen vaccine: An observational study
Analyzing the emerging patterns of SARS-CoV-2 Omicron subvariants for the development of next-gen vaccine: An observational study
Ranjan K. Mohapatra, Snehasish Mishra, Venkataramana Kandi, Francesco Branda, Azaj Ansari, Ali A. Rabaan, Md. Kudrat-E-Zahan, Health sci. rep, 2023, 6, e1596
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Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET studies: An in silico approach
Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET studies: An in silico approach
Ranjan K. Mohapatra, Ahmed Mahal, Azaj Ansari, Manjeet Kumar, Jyoti Prakash Guru, Ashish K. Sarangi, Aly Abdou, Snehasish Mishra, Mohammed Aljeldah, Bashayer M. AlShehail, Mohammed Alissa, Mohammed Garout, Ahmed Alsayyah, Ahmad A. Alshehri, Ahmed Saif, Abdulaziz Alqahtani, Fahd A. Alshehri, Aref A. Alamri, Ali A. Rabaan, J Biosaf Biosecur, 2023, 5, 118-132
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Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”
Theoretical study of the formation of metal–oxo species of the first transition series with the ligand 14-TMC: driving factors of the “Oxo Wall”
Monika, Manjeet Kumar, Somi, Arup Sarkar, Manoj Kumar Gupta, Azaj Ansari, Dalton Trans., 2023,52, 14160-14169
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Probing the Origins of Puzzling Reactivity in Fe/Mn–Oxo/Hydroxo Species toward C–H Bonds: A DFT and Ab Initio Perspective
Probing the Origins of Puzzling Reactivity in Fe/Mn–Oxo/Hydroxo Species toward C–H Bonds: A DFT and Ab Initio Perspective
Asmita Sen, Azaj Ansari, Abinash Swain, Bhawana Pandey, Gopalan Rajaraman, Inorg. Chem. 2023, 62, 37, 14931–14941
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Crystal Structure, quantum chemical analysis and apoptotic propensity of diaryl substituted α-aminophosphonates as selected Csingle bondP bonded systems
Crystal Structure, quantum chemical analysis and apoptotic propensity of diaryl substituted α-aminophosphonates as selected Csingle bondP bonded systems
Shabnam Raheem, Tabee Jan, Arem Qayum, Oval Yadav, Mohd Mustafa, Azaj Ansari, Ghulam Mustafa Peerzada, Shashank K Singh, Masood Ahmad Rizvi, Polyhedron, 2023, 244, 116597
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A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants
A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants
Mohammad Azam, Soumya R. Barik, Pranab K. Mohapatra, Manjeet Kumar, Azaj Ansari, Ranjan K. Mohapatra, Agata Trzesowska-Kruszynska, Saud I. Al-Resayes, Russ. J. Inorg, 2023, 68, 1005-1012
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Fabrication of a Cd(II) metal–organic framework as a dual functional material: efficient iodine capture and selective adsorption of a cationic dye
Fabrication of a Cd(II) metal–organic framework as a dual functional material: efficient iodine capture and selective adsorption of a cationic dye
Farhat Vakil, M. Shahwaz Ahmad, Manjeet Kumar, Azaj Ansari, M. Shahid, Musheer Ahmad, CrystEngComm, 2023,25, 2280-2297
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Sulfonamide as Photoinduced Hydrogen Atom Transfer Catalyst for Organophotoredox Hydrosilylation and Hydrogermylation of Activated Alkenes
Sulfonamide as Photoinduced Hydrogen Atom Transfer Catalyst for Organophotoredox Hydrosilylation and Hydrogermylation of Activated Alkenes
Kalu Ram Bajya, Manjeet Kumar, Azaj Ansari, Sermadurai Selva -kumar, Adv. Synth. Catal, 2023, 365, 976-982
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Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight
Manjeet Kumar, Manoj Kumar Gupta, Masood Ahmad Rizvi, Azaj Ansari, Struct Chem, 2023, 34, 1565–1575
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Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
Rehab Kadhim Al-Shemary, Ranjan K. Mohapatra, Manjeet Kumar, Ashish K. Sarangi, Mohammad Azam, Hardeep Singh Tuli, Azaj Ansari, Pranab K. Mohapatra, Kuldeep Dhama, J. Mol. Struct, 2023, 1275, 134676
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The emergence of the circulating vaccine-derived poliovirus type 2 in multiple countries requires active surveillance: current scenario and counteracting strategies
The emergence of the circulating vaccine-derived poliovirus type 2 in multiple countries requires active surveillance: current scenario and counteracting strategies
Ranjan K. Mohapatra, L.V.Kutikuppala Simhachalam, Veronique Seidel, Azaj Ansari, Snehasish Mishra, Venkataramana Kandi, Int J Surg, 2023
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Another neglected tropical disease yellow fever re-emerges in African countries: Potential threat in the COVID-19 era which needs comprehensive investigations – Correspondence
Another neglected tropical disease yellow fever re-emerges in African countries: Potential threat in the COVID-19 era which needs comprehensive investigations – Correspondence
Ranjan K. Mohapatra, L.V.Kutikuppala Simhachalam, Azaj Ansari, Venkataramana Kandi, Snehasish Mishra, Int J Surg, 2022, 108, 106988
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Deadly endemic zoonotic disease Ebola re-emerges in the democratic Republic of Congo amid the ongoing COVID-19: are we prepared from lessons learnt? – Correspondence
Deadly endemic zoonotic disease Ebola re-emerges in the democratic Republic of Congo amid the ongoing COVID-19: are we prepared from lessons learnt? – Correspondence
Ranjan K. Mohapatra, Snehasish Mishra, Venkataramana Kandi, Ashish K. Sarangi, Azaj Ansari, Gurudutta Pattnaik, Kuldeep Dhama, Int J Surg, 2022, 106, 106945
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Monkeypox plays a similar role like SARS-CoV-2; intensive animal screening is crucial after the first human-to-dog transmission report – Correspondence
Monkeypox plays a similar role like SARS-CoV-2; intensive animal screening is crucial after the first human-to-dog transmission report – Correspondence
Ranjan K. Mohapatra, Snehasish Mishra, Venkataramana Kandi, Ashish K. Sarangi, Azaj Ansari, Chiranjib Chakraborty, Susanta Kumar Biswal, Kuldeep Dhama, Int J Surg, 2022, 106, 106925
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Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases
Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases
Oval Yadav, Manjeet Kumar, Himanshi Mittal, Kiran Yadav, Veronique Seidel, Azaj Ansari, Front. Pharmacol., 2022, 13, 982484
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Electronic, geometrical and photophysical facets of five coor -dinated porphyrin N-heterocyclic carbene transition metals complexes: A theoretical study
Electronic, geometrical and photophysical facets of five coor -dinated porphyrin N-heterocyclic carbene transition metals complexes: A theoretical study
Manjeet Kumar, Mursaleem Ansari, Azaj Ansari, Spectrochim. Acta - A: Mol. Biomol., 2022, 284, 121774
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Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration
Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration
Monika, Azaj Ansari, Struct. Chem., 2023, 34, 825-835
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Theoretical insights for generation of terminal metal-oxo species and involvement of the “oxo wall”
Theoretical insights for generation of terminal metal-oxo species and involvement of the “oxo wall”
Monika, Aman, Azaj Ansari, New J. Chem., 2022, 46, 16269–16272
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Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action
Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action
Ranjan K. Mohapatra, Mohammad Azam, Pranab K. Mohapatra, Ashish K. Sarangi, Mohnad Abdalla, Lina Perekhoda, Oval Yadav, Saud I. Al-Resayes, Kim Jong-Doo, Kuldeep Dhama, Azaj Ansari, Veronique Seidel, Sarika Verma, Mukesh K. Raval, J. King Saud Univ. Sci., 2022, 34, 102086
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Chemoselective detection based on experimental and theoretical calculations of Cu2+ ions via deprotonation of chromone derived probe and its application
Chemoselective detection based on experimental and theoretical calculations of Cu2+ ions via deprotonation of chromone derived probe and its application
Parul Bhalla, Nisha Tomer, Apurva Goel, Monika, Azaj Ansari, Rajesh Malhotra, J. Mol. Struct., 2022, 1264, 133251
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Electronic structures, bonding aspects and spectroscopic para -meters of homo/hetero valent bridged dinuclear transition metal complexes
Electronic structures, bonding aspects and spectroscopic para -meters of homo/hetero valent bridged dinuclear transition metal complexes
Oval Yadav, Mursaleem Ansari, Azaj Ansari, Spectrochim. Acta - A: Mol. Biomol., 2022, 278, 121331
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Effect of the ring size of TMC ligands in controlling C–H bond activation by metal-superoxo species
Effect of the ring size of TMC ligands in controlling C–H bond activation by metal-superoxo species
Monika, Azaj Ansari, Dalton Trans., 2022, 51, 5878-5889
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Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex
Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex
Mohammad Azam, Prakash Kumar Sahoo, Ranjan K. Mohapatra, Manjeet Kumar, Azaj Ansari, Il Soo Moon, Arunabhiram Chutia, Saud I. Al-Resayes, Susanta Kumar Biswal, J. Mol. Struct., 2022, 1251, 132039
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Novel {Cu4} and {Cu4Cd6} clusters derived from flexible amino -alcohols: synthesis, characterization, crystal structures, and evaluation of anticancer properties
Novel {Cu4} and {Cu4Cd6} clusters derived from flexible amino -alcohols: synthesis, characterization, crystal structures, and evaluation of anticancer properties
Khushboo Iman, Md Kausar Raza, Mursaleem Ansari, Monika, Azaj Ansari, Musheer Ahmad, M. Naqi Ahamad, Khalil M. A. Qasem, Sameer Hussain, Muhammad Nadeem Akhtar, M. Shahid, Dalton Trans., 2021, 54, 11941-11953
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Elucidating the contribution of solvent on the catecholase activity in a mononuclear Cu(II) system: An experimental and theoretical approach
Elucidating the contribution of solvent on the catecholase activity in a mononuclear Cu(II) system: An experimental and theoretical approach
M. Shahid, Mantasha I ., Shabnam Khan, Mohd Mehtab, Oval Yadav, Azaj Ansari, Khalil M.A. Qasem, Azaz Ahmed, Mariyam Saniya, Muhammad Nadeem Akhtar, Murad A. AlDamen, J. Mol. Struct., 2021, 1244, 130878
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Structure, DFT studies and evaluation of catecholoxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach
Structure, DFT studies and evaluation of catecholoxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach
Mantasha I, Mohd Zeeshan, Oval Yadav, Azaj Ansari, Khalil M. A. Qasem, Muhammad Nadeem Akhtar, Murad A. AlDamen, M. Shahid, J. Biomol. Struct. Dyn., 2021, 1-13
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How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
Khushboo Iman, M. Naqi Ahamad, Monika, Azaj Ansari, Hatem A. M. Saleha, M. Shahnawaz Khan, Musheer Ahmad, Rosenani A. Haque, M. Shahid, RSC Adv., 2021, 11, 16881-16891
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Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration
Oval Yadav, Mursaleem Ansari, Azaj Ansari, Struct. Chem., 2021, 32, 2007-2018
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A side-on Mn(III)–peroxo supported by a non-heme pentadentate N3Py2 ligand: synthesis, characterization and reactivity studies
A side-on Mn(III)–peroxo supported by a non-heme pentadentate N3Py2 ligand: synthesis, characterization and reactivity studies
Dattaprasad D. Narulkar, Azaj Ansari, Anil Kumar Vardhaman, Sarvesh S. Harmalkar, Giribabu Lingamallu, Vishal M. Dhavale, Muniyandi Sankaralingam, Sandip Das, Pankaj Kumar, Sunder N. Dhuri, Dalton Trans., 2021, 50, 2824-2831
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An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies
An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies
Raghaba Sahu, Ranjan K. Mohapatra, Saud I. Al-Resayes, Debadutta Das, Pankaj K. Parhi, Shakilur Rahman, Lucia Pintilie, Manjeet Kumar, Mohammad Azam, Azaj Ansari, J. Saudi Chem. Soc., 2021, 25, 101193
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Electronic Structures, Bonding and Spin State Energetics of Biomimetic Mononuclear and Bridged Dinuclear Iron Complexes: A Computational Examination
Electronic Structures, Bonding and Spin State Energetics of Biomimetic Mononuclear and Bridged Dinuclear Iron Complexes: A Computational Examination
Monika, Oval Yadav, Hemlata Chauhan, Azaj Ansari, Struct. Chem., 2021, 32, 1473-1488
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Mechanistic insights into the allylic oxidation of aliphatic compounds by tetraamido iron(v) species: A C–H vs. O–H bond activation
Mechanistic insights into the allylic oxidation of aliphatic compounds by tetraamido iron(v) species: A C–H vs. O–H bond activation
Monika, Azaj Ansari, New J. Chem., 2020, 44, 19103-19112
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Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes: an experimental and theoretical approach
Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes: an experimental and theoretical approach
M. Shahwaz Ahmad, Mohd Khalid, M. Shahnawaz Khan, M. Shahid, Musheer Ahmad, Monika, Azaj Ansari, Mo Ashafaq, New J. Chem., 2020, 44, 7998-8009
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Anticancer properties, apoptosis and catecholase mimic activi -ties of dinuclear cobalt(II) and copper(II) Schiff base complexes
Anticancer properties, apoptosis and catecholase mimic activi -ties of dinuclear cobalt(II) and copper(II) Schiff base complexes
M. Naqi Ahamad, Khushboo Iman , Md Kausar Raza, Manjeet Kumar, Azaj Ansari, Musheer Ahmad, M. Shahid, Bioorg. Chem., 2020, 95, 103561
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Exploring solvent dependent catecholase activity in transition metal complexes: an experimental and theoretical approach
Exploring solvent dependent catecholase activity in transition metal complexes: an experimental and theoretical approach
Mantasha I, M. Shahid, Manjeet Kumar, Azaj Ansari, Muhammad Nadeem Akhtar, Murad A. AlDamen, You Song, Musheer Ahmad, I. M. Khan, New J. Chem., 2020, 44, 1371-1388
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Synthesis, characterization, theoretical studies and catecholase like activities of [MO6] type complexes
Synthesis, characterization, theoretical studies and catecholase like activities of [MO6] type complexes
M. Naqi Ahamad, Manjeet Kumar, Azaj Ansari, Mantasha I, Musheer Ahmad, M. Shahid, New J. Chem., 2019, 43, 14074-14083
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Unprecedented isolation of a dinuclear tin (II) complex stabilized by pyridine-2,6-dimethanol: structure, DFT and in vitro screening of cytotoxic properties
Mantasha I, Md Kausar Raza, M. Shahid, Azaj Ansari, Musheer Ahmad, Ishaat M. Khan, Appl. Organomet. Chem., 2019, 33
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A combined experimental and theoretical approach to investigate the structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(II) complex
M. Naqi Ahamad, M. Shahid, Azaj Ansari, Manjeet Kumar, Ishaat M. Khan, Musheer Ahmad, Rahisuddind, Rizwan Arifd, New J. Chem., 2019, 43, 7511-7519
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Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity
Ravi Kumar, Azaj Ansari, Gopalan Rajaraman, Chem. Eur. J., 2018, 24, 6818-6827
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Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C−H and O−H Bond Activation
Dr. Azaj Ansari, Mursaleem Ansari, Asmita Singha, Gopalan Rajaraman, Chem. Eur. J., 2017, 23, 10110-10125
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Computational Examination on the Active Site Structure of a (Peroxo)diiron(III) Intermediate in the Amine Oxygenase AurF
Prabha Jayapal, Azaj Ansari, Gopalan Rajaraman, Inorg. Chem., 2015, 54, 11077-11082
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Oxidation of methane by an N-bridged high-valent diiron–oxo species: electronic structure implications on the reactivity
Mursaleem Ansari, Nidhi Vyas, Azaj Ansari, Gopalan Rajaraman, Dalton Trans., 2015, 44, 15232-15243
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Structures, bonding and reactivity of iron and manganese high-valent metal-oxo complexes: A computational investigation
Bhawana Pandey, Azaj Ansari, Nidhi Vyas, Gopalan Rajaraman, J. Chem. Sci., 2015, 127, 343-352
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C-H Bond Activation by Metal–Superoxo Species: What Drives High Reactivity?
Azaj Ansari, Dr. Prabha Jayapal, Gopalan Rajaraman, Angew. Chem. Int. Ed., 2015, 54, 564-568
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Dataset for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species
Azaj Ansari, Gopalan Rajaraman, Dataset Papers in Science, 2014, 1-7
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Ortho- Hydroxylation of Aromatic Acids by a non-heme FeV=O species: How important is the ligand design?
Azaj Ansari, Gopalan Rajaraman, Phys. Chem. Chem. Phys., 2014, 16, 14601-14613
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Theoretical Studies on Concerted versus Two Steps Hydro -gen Atom Transfer Reaction by a non-heme MnIV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step
Madhavan Jaccob, Azaj Ansari, Bhawana Pandey, Gopalan Rajaraman, Dalton Trans., 2013, 42, 16518-16526
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Mechanistic Insights on the ortho-Hydroxylation of Aromatic Compounds by Non-heme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-Hydroperoxo and High-Valent FeIV═O and FeV═O Intermediates
Azaj Ansari, Abhishek Kaushik, Gopalan Rajaraman, J. Am. Chem. Soc., 2013, 135, 4235-4249
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