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Prof. Ehesan Ali: (Head of Unit)

Scientist-F (Professor)

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 :

  • 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.

  • 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

Current Group Members

  • NISHA

    NISHA

    Email: nisha.ph23223@inst.ac.in

    Reg. No.: PH23223

  • ABHISHEK R NATH

    ABHISHEK R NATH

    Email: abhishek.ph23208@inst.ac.in

    Reg. No.: PH23208

  • MR. SHAHJAD ALI

    MR. SHAHJAD ALI

    Email: shahjad.ph20242@inst.ac.in

    Reg. No.: PH20242

  • MS. SAKSHI

    MS. SAKSHI

    Email: sakshi.ph20268@inst.ac.in

    Reg. No.: PH20268

  • MR. ARITRA MUKHOPADHYAYA

    MR. ARITRA MUKHOPADHYAYA

    Email: aritra.ph19223@inst.ac.in

    Reg. No.: PH19223

  • NISHA

    NISHA

    Email: nisha.rp1142321@inst.ac.in

    Reg. No.: RP1142321

Alumni

  • MS.SHIKHA SHARMA

    MS.SHIKHA SHARMA

    Reg. No.: PH17204

    Designation: PhD Scholar

    Aug 2017 - Aug 2023

  • MS. RISHU CHHABRA

    MS. RISHU CHHABRA

    Reg. No.: PH19210

    Designation: PhD Scholar

    Aug 2019 - Feb 2023

  • MS. PRABHLEEN KAUR

    MS. PRABHLEEN KAUR

    Reg. No.: Ph16223

    Designation: PhD Scholar

    Aug 2016 - Dec 2021

  • MS. ASHIMA

    MS. ASHIMA

    Reg. No.: PH17226

    Designation: PhD Scholar

    Aug 2018 - Nov 2022

  • MR. AASHISH BHATT

    MR. AASHISH BHATT

    Reg. No.: PH16221

    Designation: PhD Scholar

    Aug 2016 - Nov 2022

  • 1.

    Molecular-hybridization-induced antidamping and sizeable enhanced spin-to-charge conversion in Co20⁢Fe60⁢B20/𝛽-W/C60 heterostructures , Antarjami Sahoo, Aritra Mukhopadhyaya, Swayang Priya Mahanta, Md Ehesan Ali, Subhankar Bedanta , Physical Review Applied , (2024) , 21 , 054001 , https://doi.org/10.1103/PhysRevApplied.21.054001

  • 2.

    Unravelling the Highest Magnetic Anisotropy Among all the nd-Shells in [WCp2]0 Metallocene , Sakshi Nain, Aritra Mukhopadhyaya, Md Ehesan Ali , (2024) , 63 , 7401-7411 , 10.1021/acs.inorgchem.4c00437

  • 3.

    Broken Edge Spin Symmetry Induces A Spin-Polarized Current In Graphene Nanoribbon , Ali, S. and Ali, M. E. , J. Phys. D: Appl. Phys. , (2024) , 57 , 215001 , 0000-0002-2179-3033

  • 4.

    Can Iron–Porphyrins Behave as Single-Molecule Magnets? , Mukhopadhyaya, A., and Ali, M. E. , J. Phys. Chem. A , (2024) , 128 , 2339–2348 , 10.1021/acs.jpca.4c00430

  • 5.

    Orchestration of Ferro-and Anti-ferromagnetic Orders in Gold Nanoclusters , Nisha Mehla, Aritra Mukhopadhyaya, Shahjad Ali, Md Ehesan Ali , Nanoscale , (2024) , 10.1039/D4NR00856A

  • 6.

    Coalescing solar-to-chemical and carbon circular economy: mediated by metal-free porphyrin and triazine-based porous organic polymer under natural sunlight , Neha Saini, Neha Sharma, Deepak Kumar Chauhan, Rishu Khurana, Md Ehesan Ali, Kamalakannan Kailasam , J. Mater. Chem. A , (2023) , 11 , 25743-25755 , 10.1039/D3TA05160A

  • 7.

    Insights Into The Role Of The Conserved GTPase Domain Residues T62 And S277 In Yeast Dnm1 , Banerjee, R., Mukherjee, A., Adhikary. A., Sharma, S., Hussain, M.S., Ali, M. E., and Nagotu, S. , Int. J. Biol. Macromol. , (2023) , 253 , 127381 , 10.1016/j.ijbiomac.2023.127381

  • 8.

    Impact of Spin-vibrational Coupling on Magnetic Relaxation of a Co (II) Single-Molecule Magnet , Sakshi Nain, Manish Kumar, Md Ehesan Ali , Phys. Chem. Chem. Phys. , (2023) , 25 , 14848-14861 , 10.1039/D3CP01243C

  • 9.

    Selective naked-eye detection of dopamine using an imino-boron molecular capsule , PP Praveen Kumar, Ashima Bajaj, Prodipta Samadder, Md Ehesan Ali, Prakash P Neelakandan , New Journal of Chemistry , (2023) , 47 , 19183-19190 , 10.1039/D3NJ02097E

  • 10.

    A study of [2+ 2] cycloaddition–retroelectrocyclization in water: observation of substrate-driven transient-nanoreactor-induced new reactivity , KM Neethu, Kritika Nag, Arif Hassan Dar, Ashima Bajaj, S Arya Gopal, Vijayendran Gowri, Mithilesh Nagpure, Shaifali Sartaliya, Raina Sharma, Arun Kumar Solanki, Md Ehesan Ali, Azhagumuthu Muthukrishnan, Govindasamy Jayamurugan , Organic & Biomolecular Chemistry , (2023) , 21 , 2922-2929 , 10.1039/D3OB00053B

  • 11.

    Anti-ohmic Nanoconductors: Myth, Reality and Promise , Ashima Bajaj, Md Ehesan Ali , Phys. Chem. Chem. Phys , (2023) , 25 , 9607-9616 , 10.26434/chemrxiv-2021-bf1nx-v3

  • 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 , Org. Biomol. Chem. , (2023) , 41 , 2747-2758 , 10.1080/07391102.2022.2037465

  • 13.

    High-Spin Blatter’s Triradicals , Khurana, R., Bajaj, A., Shamasundar, K. R., and Ali, Md. E. , J. Phys. Chem. A , (2023) , 127 , 7802–7810 , 10.1021/acs.jpca.3c02683

  • 14.

    Probing The Spin States Of Tetra-Coordinated Iron(II) Porphyrins By Their Vibrational And Pre K-Edge X-Ray Absorption Spectra , Mukhopadhyaya, A., Sharma, M., Oppeneer, P.M. and Ali, M.E. , Int. J. Quantum Chem. , (2023) , 123 , e27174 , 10.1002/qua.27174

  • 15.

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

  • 16.

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

  • 17.

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

  • 18.

    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) , 12: 12058 , Scientific Reports , 10.1038/s41598-022-16303-2

  • 19.

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

  • 20.

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

  • 21.

    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) , 34: 4456-4470 (IF = 10.5) , Chem Mater , 10.1021/acs.chemmater.2c00228

  • 22.

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

  • 23.

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

  • 24.

    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) , 7: 13465–13474 , ACS Omega , 10.1021/acsomega.1c06233

  • 25.

    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) , 1-12 , Journal of Biomolecular Structure and Dynamics , 10.1080/07391102.2022.2037465

  • 26.

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

  • 27.

    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) , -: (accepted) , Journal of Materials Chemistry C , 10.1039/D2TC01347A

  • 28.

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

  • 29.

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

  • 30.

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

  • 31.

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

  • 32.

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

  • 33.

    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) , 410: 113163 , Journal of Photochemistry and Photobiology A: Chemistry , 10.1016/j.jphotochem.2021.113163

  • 34.

    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) , 12: 1002 -1013 (IF = 5.36) , Polym. Chem. , 10.1039/D0PY01551B

  • 35.

    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) , 31: 295501 , Nanotechnology , 10.1088/1361-6528/ab7b88

  • 36.

    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) , 22: 15427-15436 , Phys. Chem. Chem. Phys. , 10.1039/D0CP02095H

  • 37.

    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) , 60: 1-7 , Israel Journal of Chemistry , 10.1002/ijch.201900123

  • 38.

    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) , 22: 12688-12696. , Phys. Chem. Chem. Phys. , 10.1039/D0CP00854K

  • 39.

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

  • 40.

    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) , 56: 2582-2585 , Chem. Commun. , 10.1039/C9CC08565C

  • 41.

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

  • 42.

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

  • 43.

    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) , 163: 2374-2391 , Intl. J. Biol. Macromol. , 10.1016/j.ijbiomac.2020.09.112

  • 44.

    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) , 7: 6945-6954 , Journal of Materials Chemistry B , 10.1039/C9TB01435G

  • 45.

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

  • 46.

    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) , 123: 14547-14555 , The Journal of Physical Chemistry C , 10.1021/acs.jpcc.9b03126

  • 47.

    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) , 84: 8941 - 8947 , The Journal of Organic Chemistry , 10.1021/acs.joc.9b00841

  • 48.

    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) , 8: 7742–7748 , ACS Catal. , 10.1021/acscatal.8b02322

  • 49.

    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) , 2018: 2518-2523 , European Journal of Inorganic Chemistry , 10.1002/ejic.201800096

  • 50.

    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) , 24: 18788-18794 , Chem. Eur. J. , 10.1002/chem.201804376

  • 51.

    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) , 3: 15112-15118 , ACS Omega , 10.1021/acsomega.8b00848

  • 52.

    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) , 121: 9249 , J. Phys. Chem. C , 10.1021/acs.jpcc.6b09240

  • 53.

    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) , 139: 17237-17240 , Journal of the American Chemical Society , 10.1021/jacs.7b08831

  • 54.

    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. , 10.1038/ncomms15388

  • 55.

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

  • 56.

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

  • 57.

    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) , 19: 1287-1293 , JBIC Journal of Biological Inorganic Chemistry , 10.1007/s00775-014-1185-7

  • 58.

    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 , 10.1021/nn500409u

  • 59.

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

  • 60.

    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) , 87: 184411 , Physical Review B , 10.1103/PhysRevB.87.184411

  • 61.

    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) , 49: 10736-10738 , Chemical Communications , 10.1039/C3CC45401K

  • 62.

    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) , 22: 989-997 , Advanced Functional Materials , 10.1002/adfm.201102297

  • 63.

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

  • 64.

    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) , 116: 5849-5859 , The Journal of Physical Chemistry B , 10.1021/jp3021563

  • 65.

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

  • 66.

    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. , 10.1039/c2sc00794k

  • 67.

    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) , 10.1021/jp106822s , The Journal of Physical Chemistry C

  • 68.

    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) , 10.1021/jp106358m , The Journal of Physical Chemistry A

  • 69.

    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) , 113: 14381-14383 , The Journal of Physical Chemistry C , 10.1021/jp902644q

  • 70.

    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) , 84: 18-29 , Progress in Surface Science , 10.1016/j.progsurf.2008.12.001

  • 71.

    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 , The Journal of Physical Chemistry B , (2009) , 113: 5545-5548 , 10.1021/jp901922j

  • 72.

    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) , 102: 47202 , Physical review letters , 10.1103/PhysRevLett.102.047202

  • 73.

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

  • 74.

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

  • 75.

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

  • 76.

    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) , 110: 10525-10527 , The Journal of Physical Chemistry A

  • 77.

    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) , 110: 8 , The Journal of Physical Chemistry A , 10.1021/jp057083w

  • 78.

    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) , 109: 6272-6278. , The Journal of Physical Chemistry A , 10.1021/jp050282v

  • 79.

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

  • 80.

    Ab initio quantum chemical investigation of the spin states of some fused ring systems: , Sambhu N Datta, Praket P Jha, Md. Ehesan Ali , (2004) , 108: 4087-4098 , The Journal of Physical Chemistry A , 10.1021/jp0379852
  • 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) , 201911042361

  • 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 )

  • Title: Exploring the shell proteins of BMCPs as potential substrate for fabrication of Organic-Inorganic Hybrid Nanomaterials

    PI: Prof. Sharmistha Sinha

    CO-PI: Prof. Ehesan Ali

    Funding Amount: 47 lakhs

    Tenure: 3 Years

    Funding Agency: DST Nano Mission

  • Title: "Photo-magnetic Control of Molecular Spintronic Properties"

    PI: Prof. Ehesan Ali

    Funding Amount: Rs. 43,58,000

    Tenure: 3.5 years

    Funding Agency: DST-SERB ECR