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. 

CONTACT INFORMATION :

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. 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.   

  • 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

PhD Students

  • Ms. Prabhleen Kaur

    Email: prabhleen.ph16223@inst.ac.in

    Reg. No.: Ph16223

    Working Since Jul, 2016
  • 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. Aashish Bhatt

    Email: aashish.ph16221@inst.ac.in

    Reg. No.: PH16221

    Working Since Jul, 2016
  • Mr. Aritra Mukhopadhyaya

    Email: aritra.ph19223@inst.ac.in

    Reg. No.: PH19223

    Working Since Aug, 2019
  • Ms.ASHIMA

    Email: ashima.ph17226@inst.ac.in

    Reg. No.: PH17226

    Working Since Jan, 2018

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  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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, Jiban Jyoti Panda, Md. Ehesan Ali, (2019) Journal of Materials Chemistry B, 7: 6945-6954. DOI: 10.1039/C9TB01435G

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. Constrained spin-density dynamics of iron-sulfur complex: ferredoxin cofactor: Sanyal B,Oppeneer P. M, Md. Ehesan Ali, (2012) J. Chem. Phys, 136: 224101. DOI: 10.1063/1.4722552

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

Fundings

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

  • 2007

    Ph.D

    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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