top of page

List of Publications

  1. Anjumun Rasool, Manzoor Ahmad Dar*.  Multistep screening of transition metal based homonuclear double atom catalysts to unravel the electronic origin of their activity and selectivity challenges for nitrogen reduction. Catal. Sci. Technol., 2024 (https://pubs.rsc.org/en/Content/ArticleLanding/2024/CY/D4CY00480A)

  2. Pankaj Kumar, Anjumun Rasool, Serhiy Demeshko, Suresh Bommakanti, Narottom Mukhopadhyay, Rajeev Gupta*, Manzoor Ahmad Dar*, Munmun Ghosh*. Bioinspired Diiron Complex with Proton Shuttling and Redox-Active Ligand for Electrocatalytic Hydrogen Evolution. Inorg. Chem. 2024 (https://doi.org/10.1021/acs.inorgchem.4c01112 )

  3. Afshana Hassan and Manzoor Ahmad Dar*. Addressing the Activity and Selectivity Challenges for CO2 Reduction via Transition-Metal-Free Homo- and Hetero-Biatomic Catalysts Embedded in Two-Dimensional Networks. ChemCatChem, 2024 (https://doi.org/10.1002/cctc.202400299)

  4. Structure-directing interactions in the crystals of tertiary butyl carbazate based imines: A combined experimental and theoretical investigation. Muzzaffar A Bhat*, Insha Anis, Zainab M Almarhoon, Sajad A Bhat, Misba Jan, Manzoor A Dar, Raymond J Butcher. Journal of Molecular Structure, 2024, 1305, 137724. (https://doi.org/10.1016/j.molstruc.2024.137724)

  5. Tushar Singh Verma, Afshana Hassan Dar, Manzoor Ahmad Dar, Kaliaperumal Selvaraj*, Sailaja Krishnamurty*. Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction. International Journal of Hydrogen Energy, 2024, 58, 1345-1358. (https://doi.org/10.1016/j.ijhydene.2024.01.203)

  6. Gaushiya A. Shaikh, David Cornil, Manzoor Ahmad Dar, Sanjeev K. Gupta*, Rajeev Ahuja and P. N. Gajjar*. Assessing the Suitability of α-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries. Energy Fuels 2023, 37, 19, 15116–15126. (https://doi.org/10.1021/acs.energyfuels.3c02280)

  7. Romana Khanam, Afshana Hassan Dar, Zeeshan Nazir, Manzoor Ahmad Dar*. Nickel single atom catalyst supported on the gallium nitride monolayer: first principles investigations on the decisive role of support in the electrocatalytic reduction of CO2. Sustainable Energy & Fuels, 2023, 7 (20), 5046-5056. (https://doi.org/10.1039/D3SE00830D)

  8. Manzoor Ahmad Dar*. Implications of the Pore Size of Graphitic Carbon Nitride Monolayers on the Selectivity of Dual-Boron Atom Catalysts for the Reduction of N2 to Urea and Ammonia: A Computational Investigation. Inorg. Chem. 2023, 33, 13672–13679. (https://doi.org/10.1021/acs.inorgchem.3c02316) 

  9. Insha Anis, Seerat Amin, Ghulam Mohammad Rather, Manzoor Ahmad Dar*. N2 Activation and Reduction on Graphdiyne Supported Single, Double, and Triple boron Atom Catalysts: A First Principles Investigation. ChemistrySelect., 2023, 8, e202300993. (https://doi.org/10.1002/slct.202300993)

  10. Anjumun Rasool, Insha Anis, Sajad Ahmad Bhat, Manzoor Ahmad Dar*.  Optimizing the NRR activity of single and double boron atom catalysts using a suitable support: a first principles investigation. Phys. Chem. Chem. Phys., 2023, 25, 22275-22285. (https://doi.org/10.1039/D3CP02358C)

  11. Syed Fozia, Afshana Hassan, Showkat Ahmad Reshi, Priti Singh, Gulzar A. Bhat, Mudit Dixit*, and Manzoor Ahmad Dar*. Boosting CO2 Activation and Reduction by Engineering the Electronic Structure of Graphitic Carbon Nitride through Transition Metal-Free Single-Atom Functionalization. J. Phys. Chem. C 2023, 127, 25, 11911–11920. (https://doi.org/10.1021/acs.jpcc.3c00387) (Selected as Journal Cover Page)

  12. Afshana Hassan and Manzoor Ahmad Dar*. Understanding the activity of single atom catalysts for CO2 reduction to C2 products: A high throughput computational screening. New J. Chem., 2023, 47, 7225-7231. (https://doi.org/10.1039/D3NJ00247K)

  13. Afshana Hassan, Insha Anis, Sadaf Shafi, Assif Assad, Anjumun Rasool, Romana Khanam, Gulzar Ahmad Bhat, Sailaja Krishnamurty, Manzoor Ahmad Dar*. First-Principles Investigation of the Electrocatalytic Reduction of CO2 on Zirconium-Based Single-, Double-, and Triple-Atom Catalysts Anchored on a Graphitic Carbon Nitride Monolayer. ACS Appl. Nano Mater. 2022, 5, 10, 15409–15417. (https://doi.org/10.1021/acsanm.2c03464)

  14. Insha Anis, Mohd Saleem Dar, Gulzar Ahmad Bhat, Ghulam Mohammad Rather, Manzoor Ahmad Dar*. Probing the Site-Specific Reactivity and Catalytic Activity of Agn (n = 15–20) Silver Clusters. ACS Omega 2022, 7, 23, 19687–19693. (https://doi.org/10.1021/acsomega.2c01437) 

  15. Manish Kumar, Manzoor Ahmad Dar, Ankita Katiyar, Ravi Agrawal, Prathamesh M Shenai, Varadharajan Srinivasan*. Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters. Phys. Chem. Chem. Phys., 2022, 24, 11668-11679. (https://doi.org/10.1039/D1CP05769C)

  16. Insha Anis,  Mohd. Saleem Dar,   Ghulam Mohammad Rather*  and  Manzoor Ahmad Dar*. Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method. New J. Chem., 2022, 46, 6244-6254. (https://doi.org/10.1039/D2NJ00227B)

  17. Anjumun Rasool Ganie, Insha Anis Bhat, Mudit Dixit, Ashakiran Maibam, Afshana Hassan Dar,   Sailaja Krishnamurty* and Manzoor Ahmad Dar*. Tantalum based single, double and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: A comparative DFT investigation. Catal. Sci. Technol., 2022, 12, 310-319. (https://doi.org/10.1039/D1CY01292D)

  18. Ashakiran Maibam, Sailaja Krishnamurty* and Manzoor Ahmad Dar*. Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C. Mater. Adv., 2022, 3, 592-598. (https://doi.org/10.1039/D1MA00953B)

  19. Krati Joshi, Sailaja Krishnamurty* and Manzoor Ahmad Dar*. Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters. Phys. Chem. Chem. Phys. 2020, 22, 23351-23359. (https://doi.org/10.1039/D0CP01918F)

  20. Sailaja Krishnamurty and Manzoor Ahmad Dar*. Molecular and Dissociative Adsorption of Oxygen on Au–Pd Bimetallic Clusters: Role of Composition and Spin State of the Cluster. ACS Omega, 2019, 4, 12687−12695. (https://doi.org/10.1021/acsomega.9b01581)

  21. Dar Manzoor*, Sailaja Krishnamurty and Sourav Pal*. Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge  Doping of Au20 Tetrahedral Clusters. J. Phys. Chem. C, 2016, 120, 19636–19641. (https://doi.org/10.1021/acs.jpcc.6b04305)

  22. Dar Manzoor*, Sailaja Krishnamurty and Sourav Pal*. Endohedrelly Doped Gold Cages: Efficient Catalysts for Oxygen Activation and CO Oxidation. Phys. Chem. Chem. Phys. 2016, 18, 7068-7074. (https://doi.org/10.1039/C5CP05624A)

  23. Dar Manzoor* and Sourav Pal*. Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters. J. Phys. Chem. A 2015, 119, 6162−6170. (https://doi.org/10.1021/acs.jpca.5b01987)

  24. Dar Manzoor and Sourav Pal*. Hydrogen Atom Chemisorbed Gold Clusters as Highly Active Catalysts for Oxygen Activation and CO Oxidation. J. Phys. Chem. C 2014, 118, 30057−30062. (https://doi.org/10.1021/jp510488v)

  25. Dar Manzoor, Sailaja Krishnamurty and Sourav Pal*. Effect of Silicon Doping on the Reactivity and Catalytic Activity of Gold Clusters. J. Phys. Chem. C 2014, 118, 7501−7507. (https://doi.org/10.1021/jp501611t)

  26.  Achintya K. Dutta, Dar Manzoor, Nayana Vaval and Sourav Pal*. Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation. J. Phys. Chem. A 2014, 118, 1350−1362. (https://doi.org/10.1021/jp409218c)

  27. Dar Manzoor, Sourav Pal* and Sailaja Krishnamurty*. Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au6 Cluster. J. Phys. Chem. C 2013, 117, 20982−20990. (https://doi.org/10.1021/jp407081m)

  28. Dar Manzoor and Sourav Pal*. Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clusters. Indian Journal of Chemistry 2014, 53A, 996-1000.

Publications: Publications
bottom of page