Faculty Directory

Dr. Ehesan Ali

Associate Professor (Scientist-E)

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

  • Ms. ASHIMA

    Email: ashima.ph17226@inst.ac.in

    Reg. No.: PH17226

    Working Since Jan, 2018
  • Ms.Shikha Sharma

    Email: shikha.ph17204@inst.ac.in

    Reg. No.: PH17204

    Working Since Aug, 2017
  • Mr. Aashish Bhatt

    Email: aashish.ph16221@inst.ac.in

    Reg. No.: PH16221

    Working Since Jul, 2016
  • Ms. Rishu Chhabra

    Email: rishu.ph19210@inst.ac.in

    Reg. No.: PH19210

    Working Since Aug, 2019
  • Ms. Prabhleen Kaur

    Email: prabhleen.ph16223@inst.ac.in

    Reg. No.: Ph16223

    Working Since Jul, 2016
  • Mr. Aritra Mukhopadhyaya

    Email: aritra.ph19223@inst.ac.in

    Reg. No.: PH19223

    Working Since Aug, 2019

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  1. 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., . DOI: 10.1039/D0CP02095H

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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. Jayamjurugan*, (2019) The Journal of Organic Chemistry, 84: 8941 - 8947. DOI: 10.1021/acs.joc.9b00841

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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


  • "Photo-magnetic Control of Molecular Spintronic Properties" 3.5 years, DST-SERB ECR
    Funding Amount: Rs. 43,58,000
    PI: Dr. 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: Dr. 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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