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List of Publications

  1. Romana Khanam, Mudasir Dar, Malik Wahid*, Gulzar A. Bhat* Manzoor Ahmad Dar*. Harnessing the Potential of MXenes for Electrochemical Nitrogen and Carbon Dioxide Reduction Reactions: Recent Advances Based on First-Principles Simulations. ACS Applied Nano Materials,2026. (https://doi.org/10.1021/acsanm.6c00292)

  2. Anjumun Rasool, Romana Khanam , Kubra Masood and Manzoor Ahmad Dar*, Atomically dispersed Fe–TM pairs on g-C₆N₆: A comparative theoretical insight into heteronuclear dual-atom catalysts for N₂ reduction to ammonia and urea. J. Mater. Chem. A, 2026. (https://doi.org/10.1039/D5TA09704E)

  3. Soumalya Banerjee, Soumita Sarkar, Sk Afsar Ali, Sunny Sarkar, Anjumun Rasool, Manzoor Ahmad Dar, Sasanka Dalapati and Astam K. Patra. Ultrathin Cerium Phenylphosphonate Nanosheets for Photocatalytic Cycloaddition of Carbon Dioxide to Epoxides. Dalton Trans., 2026,55, 2167-2180. (https://doi.org/10.1039/D5DT02622A)  

  4. Afshana Hassan,  Mudasir Dar, Manzoor Ahmad Dar*, Driving CO2 Conversion to C1 and C2 Products on Single-Atom Catalysts: Recent Experimental and Theoretical Insights. ACS Appl. Mater. Interfaces 2025, 17 (38), 53056-53080.

  5. Shahid Salam, Anjumun Rasool, Manzoor Ahmad Dar*, Single-Atom-Functionalized Covalent Organic Frameworks for Efficient CO2 Conversion: Electronic Structure Insights from First-Principles Simulations. J. Phys. Chem. C 2025, 129 (39), 17512-17518.

  6. Seerat Amin, Sailaja Krishnamurty, Manzoor Ahmad Dar*, Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering. Sustainable Energy & Fuels 2025, 9 (20), 5589-5600.

  7. Shah Jahan Ul Islam, Muzaffar A Bhat, Afshana Hassan, Amir Hussain Wani, Manzoor Ahmad Dar*, Kowsar Majid, Malik Wahid, Unlocking the Electrocatalytic Potential of Sb2Se3 for HER via Cu Doping-Induced Phase Conversion and rGO Integration. Energy & Fuels 2025, 39 (14), 6957-6967.

  8. Insha Anis, Shahid Majeed, Uzmah Bilkees, Jan Mohammad Mir, Sohail Amin Malik, Manzoor Ahmad Dar*, Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation. Struct. Chem. 2025, 36 (5), 1871-1884.

  9. Khanam, Romana, Anjumun Rasool, and Manzoor Ahmad Dar*. "Unraveling the Mechanism of Oxygen Electrocatalysis on Transition Metal‐Free Single‐Atom‐Doped Holey Graphyne." ChemPhysChem 26, no. 18 (2025): e202500167.

  10. Lone, Ishfaq Ahmad, Anjumun Rasool, Kharu Nisa, Tahir Ahmad Dar, Nisar Ahmad Chopan, Ravi Kumar, Manzoor Ahmad Dar*, and Malik Wahid. "Exploring Group Interaction Patterns of Meso- Substituted Porphyrinoids on the Alkaline Electrochemical Water Splitting." Langmuir ,2025. (https://doi.org/10.1021/acs.langmuir.5c01277 )

  11. Debnath, Ananya, Nilankar Diyali, Sangharaj Diyali, Suraj Kumar Agrawalla, Afshana Hassan, Harshita Bagdwal, Monika Singh, Manzoor Ahmad Dar et al. "Design of a Porous Silver Metal– Organic Cage with Accessible Ag (I) Active Sites for Enhanced Hydrogen Evolution Reaction in Alkaline Water." ACS Applied Energy Materials, 2025. (https://doi.org/10.1021/acsaem.5c00877).

  12. Chakraborty, Argha, Saraswati Roy, Afshana Hassan, Pragti Porwal, Sayantan Sarkar, Manzoor Ahmad Dar, Sounak Roy, and Suman Mukhopadhyay. "A Conjugated Porous Organic Polymer as a Metal‐Free Bifunctional Electrocatalyst for Enhanced Water Splitting." Chemistry–A European Journal 31, no. 20 2025: e202500003. (https://doi.org/10.1002/chem.202500003).

  13. Islam, Shah Jahan Ul, Muzaffar A. Bhat, Afshana Hassan, Amir Hussain Wani, Manzoor Ahmad Dar*, Kowsar Majid, and Malik Wahid. "Unlocking the Electrocatalytic Potential of Sb2Se3 for HER via Cu Doping-Induced Phase Conversion and rGO Integration." Energy & Fuels 39, no. 14 ,2025: 6957-6967. (https://doi.org/10.1021/acs.energyfuels.4c06119 )

  14. Sunita Saharan, Anjumun Rasool, Manzoor Ahmad Dar∗ and Shweta Meena∗. Hydrogen Adsorbed Bilayer Ti3C2 MXene: A First-Principles Study. Physica Scripta 2025, 100 (12), 125906. (DOI 10.1088/1402-4896/ae2395)

  15. 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)

  16. 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 )

  17. 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)

  18. 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)

  19. 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)

  20. 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)

  21. 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)

  22. 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) 

  23. 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)

  24. 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)

  25. 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)

  26. 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)

  27. 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)

  28. 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) 

  29. 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)

  30. 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)

  31. 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)

  32. 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)

  33. 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)

  34. 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)

  35. 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)

  36. 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)

  37. 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)

  38. 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)

  39. 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)

  40.  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)

  41. 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)

  42. 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

CMCG@2019

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