Faculty Directory

Prof. Ehesan Ali

Scientist-F (Professor)

                                   **** Multiple Ph.D. positions are available in the Group****
Shortly we will be hiring for multiple Ph.D. positions in our group, sponsored by DST-CRG Project, Institute PhD program and Self-funded (CSIR/UGC JRFs) in the following areas:
  • Computational Chemistry 
  • Theoretical and Computational Condensed Matter Physics 
  • Computational Biology and Biophysics 

Prospective candidates are requested to consult me directly at ehesan.ali@inst.ac.in 

For more details about our group and research activities please visit our group page  www.ehesanali.com

Our group is involved in understanding the electronic structure and magnetic properties of molecules, materials, solids, bio-materials and interfaces employing high-performance quantum mechanical computations. One of our major activities is designing the Organic Molecular Magnets (OMMs) and Single-Molecule Magnets (SMMs) improving their magnetic properties for suitable applications. We also manipulate the emerging ‘Molecular Spintronics’ properties at the Inorganic-Organic spin-interfaces for possible technological device applications. Spin-transport across the molecular Nano-junctions and various on-surface heterogeneous chemical reactions that involve electron and spin-transfer relevant for Energy and Spintronics applications are also the focus of our laboratory. Further, we are also involved in exploring the electronic spin/charge transfer process associated with biochemical reactions and protein dynamics to unravel the molecular mechanism of various diseases such as Malaria and understating its drug resistances. 


Research Interest

  • Ab initio investigations of molecular magnetism, interface Nano-magnetism, molecular spintronics, magneto-structural dynamics of bimolecular systems, development of density functional theory (DFT), broken-symmetry DFT, spin constrained DFT, theoretical spectroscopy, ab initio molecular dynamics: Car-Parinello and Born-Oppenheimer molecular dynamics, classical MD, electron and spin transfer dynamics in metallo-proteins, solar cells, and catalytic chemical reactions.

Research Highlights

  • Dr. Jayamurugan and Dr. Ehesan Ali’s laboratories have designed and synthesized a series of copper oxide nano-catalysts supported by tailor-made polymeric backbones. These catalysts could tune the cross-Glaser products by tweaking the substrate-catalyst interactions. The interactions responsible for this were uncovered by applying ab initio molecular dynamics simulations. Further, highly reactive magnetically separable and recyclable catalyst with scalability under the greener conditions were demonstrated. To know more, see Chem. Commun., 2020, DOI: 10.1039/C9CC08565C

  • Dr. Ehesan Ali’s Theory and Simulations of Complex Materials (TSCM) laboratory in collaboration with Freie Universität Berlin, Germany and Uppsala University, Sweden observed a significant alternation of the magnetic properties of metalloporphyrin due to change of the macromolecule on the substrate.  They reported a substantial increase in the effective spin moment obtained from sum-rule analysis of X-ray magnetic circular dichroism (XMCD) for an iron metalloporphyrin molecule on Au(111) along with the on-site Coulomb correlation corrected density functional theory (DFT+U) through its conversion from Fe(II)-octaethylporphyrin (FeOEP) to Fe(II)-tetrabenzoporphyrin (FeTBP) in a surface-assisted ring-closure ligand reaction on Au(111)-substrate. This combined Computational and experimental work has been published in the Journal of Physical Chemistry C, 2009, 123, 14547.   

PhD Students


    Email: shahjad.ph20242@inst.ac.in

    Reg. No.: PH20242

    Working Since Aug, 2020
  • MS. Sakshi

    Email: sakshi.ph20268@inst.ac.in

    Reg. No.: PH20268

    Working Since Jan, 2021
  • Ms.Shikha Sharma

    Email: shikha.ph17204@inst.ac.in

    Reg. No.: PH17204

    Working Since Aug, 2017
  • Ms. Rishu Chhabra

    Email: rishu.ph19210@inst.ac.in

    Reg. No.: PH19210

    Working Since Aug, 2019
  • Mr. Aritra Mukhopadhyaya

    Email: aritra.ph19223@inst.ac.in

    Reg. No.: PH19223

    Working Since Aug, 2019

PhD Students

  • Ms. Prabhleen Kaur

    Email: prabhleen.ph16223@inst.ac.in

    Reg. No.: Ph16223

  • Ms. ASHIMA

    Email: ashima.ph17226@inst.ac.in

    Reg. No.: PH17226

  • Mr. Aashish Bhatt

    Email: aashish.ph16221@inst.ac.in

    Reg. No.: PH16221

  1. Effect of Fullerene on Anisotropy, Domain Size and Relaxation in a Perpendicularly Magnetized Pt/Co/C60/Pt System: Purbasha Sharangi, Aritra Mukhopadhyaya, Srijani Mallik, Esita Pandey, Brindaban Ojha, Md. Ehesan Ali and Subhankar Bedanta, (2022) Journal of Materials Chemistry C, -: (accepted). DOI: 10.1039/D2TC01347A

  2. Single-Molecule Magnetism in Linear Fe(I) Complexes with Aufbau and Non-Aufbau Ground States: Rishu Khurana, Md. Ehesan Ali, (2022) Inorganic Chemistry, 61: 15335−15345. DOI: 10.1021/acs.inorgchem.2c00981

  3. How do the Mutations in PfK13 Protein Promote Anti-malarial Drug Resistance?: Shikha Sharma, Md. Ehesan Ali, (2022) Journal of Biomolecular Structure and Dynamics, xx: (accepted). DOI: 10.1080/07391102.2022.2120539

  4. Quantum Interference Controlled Spin-Polarized Electron Transmission in Graphene Nanoribbons: Shahjad Ali, Ashima Bajaj, and Md. Ehesan Ali, (2022) J. Phys. Chem. C, 126: 14714–14726. DOI: 10.1021/acs.jpcc.2c04107

  5. Design, characterization and structure–function analysis of novel antimicrobial peptides based on the N-terminal CATH-2 fragment: Pratibha Sharma, Sheetal Sharma, Shubhi Joshi, Panchali Barman, Aashish Bhatt, Mayank Maan, Neha Singla, Praveen Rishi, Md. Ehesan Ali, Simran Preet; Avneet Saini, (2022) Scientific Reports, 12: 12058. DOI: 10.1038/s41598-022-16303-2

  6. α-Helix in Cystathionine β-Synthase Enzyme Acts as an Electron Reservoir: Aashish Bhatt, Aritra Mukhopadhyaya, and Md. Ehesan Ali, (2022) J. Phys. Chem. B, 126: 4754–4760. DOI: 10.1021/acs.jpcb.2c01657

  7. Non-reductive Homolytic Scission of Endoperoxide Bond for Activation of Artemisinin: A Parallel Mechanism to Heterolytic Cleavage: Shikha Sharma, Md. Ehesan Ali, (2022) J. Phys. Org. Chem., -: e4392. DOI: 10.1002/poc.4392

  8. Photochemically Sequestered Off-Pathway Dormant States of Peptide Amphiphiles for Predictive On-Demand Piezoresponsive Nanostructures: Deepika Gupta, Ashish Bhatt, Varun Gupra,Chirag Miglani, Jojo P. Joseph, Jahanvi Ralhan,Dipankar Mandal*, Md. Ehesan Ali*, Asish Pal*, (2022) Chem Mater, 34: 4456-4470 (IF = 10.5). DOI: 10.1021/acs.chemmater.2c00228

  9. Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d2-Metallocenes: Sakshi Nain, Rishu Khurana, Md Ehesan Ali, (2022) J. Phys. Chem. A, 126: 2811–2817. DOI: 10.1021/acs.jpca.2c01605

  10. Influence of the Radicaloid Character of Polyaromatic Hydrocarbon Couplers on Magnetic Exchange Interactions: Prabhleen Kaur, Md Ehesan Ali, (2022) Physical Chemistry Chemical Physics, 24: 13094-13101. DOI: 10.1039/D1CP02044G

  11. Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices: Kalyani Chordiya, Md. Ehesan Ali, Mousumi U. Kahaly, (2022) ACS Omega, 7: 13465–13474. DOI: 10.1021/acsomega.1c06233

  12. Development of nanostructured lipid carriers as a promising tool for methotrexate delivery: physicochemical and in vitro evaluation: Jyoti Rathee, Rohini Kanwar, Laxmi Kumari, Sandip V Pawar, Shikha Sharma, Md Ehesan Ali, Deepak B Salunke, Surinder Kumar Mehta, (2022) Journal of Biomolecular Structure and Dynamics, 1-12. DOI: 10.1080/07391102.2022.2037465

  13. Tuning the Magnetic Properties of Diamagnetic Di- Blatter’s Zwitterion to Antiferro- and Ferromagnetically Coupled Diradicals: Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali, (2022) Phys. Chem. Chem. Phys., 24: 2543-2553. DOI: 10.1039/D1CP04807D

  14. Understanding the role of R266K Mutation in Cystathionine beta-synthase (CBS) Enzyme: An In Silico study: Aashish Bhatt,Md. Ehesan Ali, (2021) Journal of Biomolecular Structure and Dynamics, -: (accepted). DOI: 10.1080/07391102.2021.1975564

  15. Quantum Interference and Spin Filtering Effects in Photo-responsive Single Molecular Device: Ashima Bajaj,Rishu Khurana,Md. Ehesan Ali, (2021) J. Mater. Chem. C, 9: 1242-11251. DOI: 10.1039/D1TC02200H

  16. First principle investigations of long-range magnetic exchange interactions via polyacene couplers: Prabhleen Kaur, Md. Ehesan Ali, (2021) Int. J. Quantum Chem., e26756: (accepted). DOI: 10.1002/qua.26756

  17. Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical: Ashima Bajaj, Rishu Khurana,Md. Ehesan Ali, (2021) J. Phys. Chem. A, 125: 4133–4142. DOI: 10.1021/acs.jpca.1c02198

  18. First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe (III)–TBP Complexes: Rishu Khurana, Sameer Gupta, Md Ehesan Ali, (2021) J. Phys. Chem. A, 125: 2197-2207. DOI: 10.1021/acs.jpca.1c00022

  19. A subtle change in substituent enabled multi-ways fluorine anion signals including paper-strip colorimetric detection using urea-functionalized push–pull chromophore receptor: Vijayendran Gowri, Sachin Jalwal, Arif Hassan Dar, Arya Gopal, Azhagumuthu Muthukrishnan, Ashima Bajaj, Md. Ehesan Ali, Govindasamy Jayamurugan*, (2021) Journal of Photochemistry and Photobiology A: Chemistry, 410: 113163. DOI: 10.1016/j.jphotochem.2021.113163

  20. Delineating synchronized control of dynamic covalent and non-covalent interactions for polymer chain collapse towards cargo localization and delivery: Jojo P Joseph, Chirag Miglani, Aashish Bhatt, Debes Ray, Ashmeet Singh, Deepika Gupta, Md Ehesan Ali, Vinod K Aswal,* Asish Pal*, (2021) Polym. Chem., 12: 1002 -1013 (IF = 5.36). DOI: 10.1039/D0PY01551B

  21. l-3, 4-Dihydroxyphenylalanine templated anisotropic gold nano/micro-roses as potential disrupters/inhibitors of α-crystallin protein and its gleaned model peptide aggregates: Avneet Kour; Shikha Sharma; Taru Dube; Anjali Bisht; Manju Sharma; Jibanananda Mishra; Md Ehesan Ali; Jiban Jyoti Panda, (2020) Intl. J. Biol. Macromol., 163: 2374-2391. DOI: 10.1016/j.ijbiomac.2020.09.112

  22. Anomalous Effect of Quantum Interference in Organic Spin Filters: Ashima Bajaj, Prabhleen Kaur, Aakanksha Sud, Marco Berritta, Md. Ehesan Ali, (2020) J. Phys. Chem. C, 124: 24361–24371. DOI: 10.1021/acs.jpcc.0c08199

  23. How Plausible is getting Ferromagnetic Interactions by Coupling Blatter's Radical via its Fused Benzene Ring?: Rishu Khurana, Ashima Bajaj, Md Ehesan Ali, (2020) J. Phys. Chem. A, 124: 6707-6713. DOI: 10.1021/acs.jpca.0c05719

  24. Tuning of spin-polarized current in high spin organic molecules: Ashima Bajaj,Md. Ehesan Ali, (2020) Physica B: Condensed Matter, 595: 412396. DOI: 10.1016/j.physb.2020.412396

  25. Understanding the role of ionic flux on the polarity of the exposed surfaces of ZnO: Aditi Vijay, Aritra Mukhopadhyaya, Vipul Shrivastava, Devanshi Bhardwaj,Ashok K Ganguli,Md. Ehesan Ali,Sonalika Vaidya, (2020) Phys. Chem. Chem. Phys., 22: 15427-15436. DOI: 10.1039/D0CP02095H

  26. Surface-orientation-and ligand-dependent quenching of the spin magnetic moment of Co porphyrins adsorbed on Cu substrates: Lucas Machado Arruda, Md Ehesan Ali, Matthias Bernien, Nino Hatter, Fabian Nickel, Lalminthang Kipgen, Christian F Hermanns, Timo Bisswanger, Philip Loche, Benjamin Heinrich, Katharina Jennifer Franke, Peter M Oppeneer, Wolfgang Kuch, (2020) Phys. Chem. Chem. Phys., 22: 12688-12696. DOI: 10.1039/D0CP00854K

  27. Linear piezoresistive strain sensor based on graphene/g-C3N4/PDMS heterostructure: Sk Riyajuddin,Sushil Kumar,Surender P Gaur,Aakanksha Sud,Takahiro Maruyama,Md Ehesan Ali,Kaushik Ghosh, (2020) Nanotechnology, 31: 295501. DOI: 10.1088/1361-6528/ab7b88

  28. Fe‐porphyrin on Co (001) and Cu (001): A Comparative Dispersion‐augmented Density Functional Theory Study: Ido Azuri, Md. Ehesan Ali, Kartick Tarafder, Peter M. Oppeneer, Leeor Kronik, (2020) Israel Journal of Chemistry, 60: 1-7. DOI: 10.1002/ijch.201900123

  29. Tuning of the Cross-Glaser Products mediated by Substrate-Catalyst’s Polymeric Backbone Interactions: S. Kuar, A. Mukhopadhyaya, A. Selim, V. Gowri, K. M. Neethu, A. H. Dar, S. Sartaliya, M. E. Ali*, G. Jayamurugan*, (2020) Chem. Commun., 56: 2582-2585. DOI: 10.1039/C9CC08565C

  30. Designing of Push-Pull Chromophores with Tunable Electronic and Luminescent Properties using Urea as Electron Donor: A. H. Dar, V. Gowri, A. Gopal, A. Muthukrishnan, A. Bajaj, S. Sartaliya, A. Selim, M. E. Ali, G. Jayamurugan*, (2019) The Journal of Organic Chemistry, 84: 8941 - 8947. DOI: 10.1021/acs.joc.9b00841

  31. Modifying the Magnetic Anisotropy of an Iron Porphyrin Molecule by an On-Surface Ring-Closure Reaction: Lucas M Arruda,Md. Ehesan Ali,Matthias Bernien,Fabian Nickel,Jens Kopprasch,Constantin Czekelius,Peter M Oppeneer,Wolfgang Kuch, (2019) The Journal of Physical Chemistry C, 123: 14547-14555. DOI: 10.1021/acs.jpcc.9b03126

  32. First Principle Designing of Blatter's Diradicals with Strong Ferromagnetic Exchange Interactions: Ashima Bajaj, Md. Ehesan Ali, (2019) The Journal of Physical Chemistry C, 123: 15186-15194. DOI: 10.1021/acs.jpcc.9b02377

  33. Carrier-free self-built aspirin nanorods as anti-aggregation agents towards alpha-crystallin-derived peptide aggregates: potential implications in non-invasive cataract therapy: Anjali Bisht, Manju Sharma, Shikha Sharma, Md. Ehesan Ali,Jiban J. Panda, (2019) Journal of Materials Chemistry B, 7: 6945-6954. DOI: 10.1039/C9TB01435G

  34. Environmentally Benign Metal-Free Reduction of GO Using Molecular Hydrogen: A Mechanistic Insight: Ritu Rai, Zubair Ahmed, Rajinder Kumar, Rameshwar L Kumawat, Kalyani Chordiya, Takahiro Maruyama,Md. Ehesan Ali,Vivek Bagchi*, (2018) ACS Omega, 3: 15112-15118. DOI: 10.1021/acsomega.8b00848

  35. Iodo-functionalized Salicylideneimine-Boron Complexes: Synthesis and Photosensitized Degradation of Organic Water Pollutants: S Shah, A Bajaj, A Shibu, ME Ali*, and PP Neelakandan*, (2018) Chem. Eur. J., 24: 18788-18794. DOI: 10.1002/chem.201804376

  36. Synthetic Diversity and Luminescence Properties of ArN (PPh2) 2‐Based Copper (I) Complexes: Neha Kathewad, Shiv Pal, Rameshwar L Kumawat, Shabana Khan, Md. Ehesan Ali, (2018) European Journal of Inorganic Chemistry, 2018: 2518-2523. DOI: 10.1002/ejic.201800096

  37. Nanoparticle Fabrication on Bacterial Microcompartment Surface for the Development of Hybrid Enzyme-Inorganic Catalyst.: Naimat Kalim Bari , Gaurav Kumar, Aashish Bhatt, Jagadish Prasad Hazra, Ankush Garg, Md. Ehesan Ali, (2018) ACS Catal., 8: 7742–7748. DOI: 10.1021/acscatal.8b02322

  38. Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC: Xiuyun Jiang, Zdenek Futera, Fruzsina Gajdos, Guido F von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger, Md. Ehesan Ali, (2017) Journal of the American Chemical Society, 139: 17237-17240. DOI: 10.1021/jacs.7b08831

  39. Long-range ferrimagnetic order in a two-dimensional supramolecular Kondo lattice: Girovsky J., Nowakowski J., Baljozovic M., Rossmann Harald R., Nijs T., Aeby E. A., Nowakowska S., Siewert D., Srivastava G., Wäckerlin C., Dreiser J., Decurtins S., Liu S.-X., Oppeneer P. M., Jung T. A. , Ballav N., Md. Ehesan Ali, (2017) Nat. Commun., . DOI: 10.1038/ncomms15388

  40. Nanoscale Conductance in Lead Phthalocyanine Thin Films: Influence of Molecular Packing and Humidity: Madhuri K. P., Kaur P., John N. S., Md. Ehesan Ali, (2017) J. Phys. Chem. C, 121: 9249. DOI: 10.1021/acs.jpcc.6b09240

  41. Magnetostructural dynamics of Rieske versus ferredoxin iron–sulfur cofactors: Staemmler V. , Marx. D, Md. Ehesan Ali, (2015) Phys. Chem. Chem. Phys, 17: 6289. DOI: 10.1039/c4cp05465b

  42. Unraveling the Electronic Structure, Spin States, Optical and Vibrational Spectra of Malaria Pigment: Oppeeneer P.M, Md. Ehesan Ali, (2015) Chem. Eur. J., 21: 8544. DOI: 10.1002/chem.201406208

  43. The iron–sulfur core in Rieske proteins is not symmetric: Nisanth N Nair, Marius Retegan, Frank Neese, Volker Staemmler, Dominik Marx, Md. Ehesan Ali, (2014) JBIC Journal of Biological Inorganic Chemistry, 19: 1287-1293. DOI: 10.1007/s00775-014-1185-7

  44. Exchange Interaction of Strongly Anisotropic Tripodal Erbium Single-Ion Magnets with Metallic Surfaces: Jan Dreiser, Christian Waeckerlin, Cinthia Piamonteze, Fabio Donati, Aparajita Singha, Kasper Steen Pedersen, Stefano Rusponi, Jesper Bendix, Peter M Oppeneer, Thomas A Jung, Harald Brune, Md. Ehesan Ali, (2014) ACS nano, . DOI: 10.1021/nn500409u

  45. Designing the Redox-Driven Switching of Ferro-to Antiferromagnetic Couplings in Organic Diradicals: Volker Staemmler, Francesc Illas, Peter M Oppeneer, Md. Ehesan Ali, (2013) Journal of Chemical Theory and Computation, 9: 5216-5220. DOI: 10.1021/ct400886w

  46. Magnetic coupling of Fe-porphyrin molecules adsorbed on clean and c (2× 2) oxygen-reconstructed Co (100) investigated by spin-polarized photoemission spectroscopy: AP Weber, AN Caruso, E Vescovo, Kartick Tarafder, SZ Janjua, JT Sadowski, Peter M Oppeneer, Md. Ehesan Ali, (2013) Physical Review B, 87: 184411. DOI: 10.1103/PhysRevB.87.184411

  47. Magnetic exchange coupling of a synthetic Co (II)-complex to a ferromagnetic Ni substrate: Christian Wäckerlin, Pablo Maldonado, Lena Arnold, Aneliia Shchyrba, Jan Girovsky, Jan Nowakowski, Tatjana Hählen, Milos Baljozovic, Dorota Siewert, Armin Kleibert, Klaus Müllen, Peter M Oppeneer, Thomas A Jung, Nirmalya Ballav, Md. Ehesan Ali, (2013) Chemical Communications, 49: 10736-10738. DOI: 10.1039/C3CC45401K

  48. Constrained spin-density dynamics of an iron-sulfur complex: Ferredoxin cofactor: Nisanth N Nair, Volker Staemmler, Dominik Marx, Md. Ehesan Ali, (2012) The Journal of chemical physics, 136: 224101. DOI: 10.1063/1.4722552

  49. Electronic structure, spin-states, and spin-crossover reaction of heme-related Fe-porphyrins: A theoretical perspective: Biplab Sanyal, Peter M Oppeneer, Md. Ehesan Ali, (2012) The Journal of Physical Chemistry B, 116: 5849-5859. DOI: 10.1021/jp3021563

  50. Metal–organic hybrid interface states of a ferromagnet/organic semiconductor hybrid junction as basis for engineering spin injection in organic spintronics: Stefan Lach, Anna Altenhof, Kartick Tarafder, Felix Schmitt, Michael Vogel, Jens Sauther, Peter M Oppeneer, Christiane Ziegler, Md. Ehesan Ali, (2012) Advanced Functional Materials, 22: 989-997. DOI: 10.1002/adfm.201102297

  51. Direct observation of a ferri-to-ferromagnetic transition in a fluoride-bridged 3d-4f molecular cluster: Jan Dreiser, Kasper Steen Pedersen, Cinthia Piamonteze, Stefano Rusponi, Zaher Salman, Magnus Schau-Magnussen, Christian Aagaard Thuesen, Stergios Piligkos, Høgni Weihe, Hannu Mutka, Oliver Waldmann, Peter Oppeneer, Jesper Bendix, Frithjof Nolting, Harald Brune, Md. Ehesan Ali, (2011) Chem. Sci., . DOI: 10.1039/c2sc00794k

  52. Influence of Noncovalent Cation/Anion− π Interactions on the Magnetic Exchange Phenomenon: Peter M Oppeneer, Md. Ehesan Ali, (2011) The Journal of Physical Chemistry Letters, 2: 939-943. DOI: 10.1021/jz2002343

  53. Indirect Magnetic Coupling of Manganese Porphyrin to a Ferromagnetic Cobalt Substrate†: D Chylarecka, TK Kim, K Tarafder, K Müller, K Gödel, I Czekaj, C Wäckerlin, M Cinchetti, C Piamonteze, F Schmitt, J-P Wüstenberg, C Ziegler, F Nolting, M Aeschlimann, PM Oppeneer, N Ballav, TA Jung, Md. Ehesan Ali, (2011) The Journal of Physical Chemistry C, . DOI: 10.1021/jp106822s

  54. Halide Ligated Iron Porphines: A DFT+ U and UB3LYP Study: Pooja M Panchmatia, Md Ehesan Ali, Biplab Sanyal, Peter M Oppeneer, Md. Ehesan Ali, (2010) The Journal of Physical Chemistry A, . DOI: 10.1021/jp106358m

  55. Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the Adsorption: Biplab Sanyal, Peter M Oppeneer, Md. Ehesan Ali, (2009) The Journal of Physical Chemistry C, 113: 14381-14383. DOI: 10.1021/jp902644q

  56. Nature of the magnetic interaction between Fe-porphyrin molecules and ferromagnetic surfaces: PM Oppeneer, Pooja M Panchmatia, B Sanyal, O Eriksson, Md. Ehesan Ali, (2009) Progress in Surface Science, 84: 18-29. DOI: 10.1016/j.progsurf.2008.12.001

  57. Influence of Solute− Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM/MM Broken-Symmetry DFT Study: Peter M Oppeneer, Sambhu N Datta, Md. Ehesan Ali, (2009) The Journal of Physical Chemistry B, 113: 5545-5548. DOI: 10.1021/jp901922j

  58. Tailoring the nature of magnetic coupling of Fe-porphyrin molecules to ferromagnetic substrates: M Bernien, J Miguel, C Weis, J Kurde, B Krumme, Pooja M Panchmatia, B Sanyal, M Piantek, P Srivastava, K Baberschke, PM Oppeneer, O Eriksson, W Kuch, H Wende, Md. Ehesan Ali, (2009) Physical review letters, 102: 47202. DOI: 10.1103/PhysRevLett.102.047202

  59. Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals: Abhishek Singha Roy, Sambhu N Datta, Md. Ehesan Ali, (2007) The Journal of Physical Chemistry A, 111: 5523-5527. DOI: 10.1021/jp073076r

  60. Polyacene spacers in intramolecular magnetic coupling: Sambhu N Datta, Md. Ehesan Ali, (2006) The Journal of Physical Chemistry A, 110: 13232-13237. DOI: 10.1021/jp0633594

  61. Theoretical investigation of magnetic properties of a dinuclear copper complex [Cu2(μ-OAc)4(MeNHpy)2]: Sambhu N Datta, Md. Ehesan Ali, (2006) Journal of Molecular Structure: THEOCHEM, 775: 19-27. DOI: 10.1016/j.theochem.2006.06.043

  62. Density functional theory prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituded dihydropyrene couplers: Sambhu N Datta, Md. Ehesan Ali, (2006) The Journal of Physical Chemistry A, 110: 10525-10527. DOI: 10.1021/jp064913c

  63. Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: Influence of length and aromaticity of couplers: Sambhu N Datta, Md. Ehesan Ali, (2006) The Journal of Physical Chemistry A, 110: 8. DOI: 10.1021/jp057083w

  64. Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide: Shubham Vyas, Sambhu N Datta, Md. Ehesan Ali, (2005) The Journal of Physical Chemistry A, 109: 6272-6278. DOI: 10.1021/jp050282v

  65. Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler: Shubham Vyas, Ekram Hossain, Sameer Patwardhan, Sambhu N Datta, Md. Ehesan Ali, (2005) The Journal of Physical Chemistry A, 109: 4213-4215. DOI: 10.1021/jp0510286

  66. Ab initio quantum chemical investigation of the spin states of some fused ring systems: Sambhu N Datta, Praket P Jha, Md. Ehesan Ali, (2004) The Journal of Physical Chemistry A, 108: 4087-4098. DOI: 10.1021/jp0379852

  1. Tuning of the Cross-Glaser Products mediated by Substrate-Catalyst’s Polymeric Backbone Interactions: S. Kuar, A. Mukhopadhyaya, A. Selim, V. Gowri, K. M. Neethu, A. H. Dar, S. Sartaliya, M. E. Ali*, G. Jayamurugan*, (2020) Chem. Commun., 56: 2582-2585. DOI: 10.1039/C9CC08565C

  1. Thiol functionalized polymers bearing catalytic nanoparticles method of preparing the same and use thereof: G. Jayamurugan,* A. Selim, S. Kaur, K. M. Neethu, V. Gowri, M. E. Ali, (2019) Patent no. 201911042361.


  • "Photo-magnetic Control of Molecular Spintronic Properties" 3.5 years, DST-SERB ECR
    Funding Amount: Rs. 43,58,000
    PI: Prof. Ehesan Ali
  • Exploring the shell proteins of BMCPs as potential substrate for fabrication of Organic-Inorganic Hybrid Nanomaterials 3y, DST Nano Mission
    Funding Amount: 47 lakhs
    Role PI: Dr. Sharmistha Sinha Role Co-PI: Prof. Ehesan Ali

  • 2007


    Indian Institute of Technology-Bombay

  • 2002

    M. Sc

    Banaras Hindu University

  • 1999

    B. Sc

    Suri Vidyasagar College (University of Burdwan

  • Visiting Professor:Uppsala University, Uppsala (June 2019 to July 2019 )

  • Visiting Professor:Uppsala University, Uppsala, Sweden (June 2018 to July 2018 )

  • Associate Professor (Scientist-E):Institute of Nano Science and Technology, Mohali, India (July 2015 to Present till date )

  • Research Associate:University College London,, London, UK (January 2015 to June 2015 )

  • Researcher (senior):Uppsala University, Uppsala,, Sweden (June 2013 to December 2014 )

  • Visiting Researcher:Tata Institute of Fundamental Research, Mumbai, India (May 2013 to June 2013 )

  • Research Associate:Ruhr-University, Bochum, Germany (September 2011 to December 2012 )

  • Postdoctoral Fellow:(Alexander von Humboldt fellowship): Ruhr-University, Bochum, Germany (September 2009 to December 2011 )

  • Postdoctoral Fellow:Uppsala University, Uppsala,, Sweden (March 2007 to March 2009 )

Awards & Honours

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Professional Recognitions

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