Faculty Directory
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 :
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Email:
ehesan.ali@inst.ac.in -
Personal Webpage:
Personal Webpage -
Google Link:
Google Link
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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.
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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.
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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
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NISHA
Email: nisha.ph23223@inst.ac.in
Reg. No.: PH23223
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ABHISHEK R NATH
Email: abhishek.ph23208@inst.ac.in
Reg. No.: PH23208
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MR. SHAHJAD ALI
Email: shahjad.ph20242@inst.ac.in
Reg. No.: PH20242
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MS. SAKSHI
Email: sakshi.ph20268@inst.ac.in
Reg. No.: PH20268
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RAMAN JANGRA
Email: raman.rp1362562@inst.ac.in
Reg. No.: RP1362562
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NISHA
Email: nisha.rp1142321@inst.ac.in
Reg. No.: RP1142321
Alumni
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MS.SHIKHA SHARMA
Reg. No.: PH17204
Designation: PhD Scholar
Aug 2017 - Aug 2023
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MS. RISHU CHHABRA
Reg. No.: PH19210
Designation: PhD Scholar
Aug 2019 - Feb 2023
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MR. ARITRA MUKHOPADHYAYA
Reg. No.: PH19223
Designation: PhD Scholar
Aug 2019 - Feb 2025
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MS. PRABHLEEN KAUR
Reg. No.: Ph16223
Designation: PhD Scholar
Aug 2016 - Dec 2021
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MS. ASHIMA
Reg. No.: PH17226
Designation: PhD Scholar
Aug 2018 - Nov 2022
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MR. AASHISH BHATT
Reg. No.: PH16221
Designation: PhD Scholar
Aug 2016 - Nov 2022
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1.
Identification of Cosensitizers for Triggering Terbium Emission Enhancement in Zinc Sulfide Nanoparticles , Nayan Bhunia, Shahjad Ali, Madhumita Bhar, Gouranga H Debnath, Md Ehesan Ali, Prasun Mukherjee , ACS Applied Optical Materials , (2025) , 10.1021/acsaom.5c00129 -
2.
Photoresponsive and Shape-Switchable MoS2–Peptide-Hybrid Nanosystems for Enacting Photochemo and siRNA-Mediated Gene Therapy in Glioma , Sonika Chibh, Nidhi Aggarwal, Neelam Gupta, Shahjad Ali, Jibanananda Mishra, Siddharth Tiwari, Md Ehesan Ali, Durga Prasad Mishra, Jiban Jyoti Panda , ACS Applied Materials & Interfaces , (2025) , 17, 20 , 29318–29340 , 10.1021/acsami.5c03616 -
3.
Quantum Spin Transport Through Blatter’s Diradicals and Triradicals , Ashima Bajaj, Shahjad Ali, Rishu Khurana, Md Ehesan Ali , The Journal of Physical Chemistry A , (2025) , 129, 19 , 4252-4264 , 10.1021/acs.jpca.4c08702 -
4.
Intrinsically Pro‐Apoptotic Gold Nanoclusters for Optical Tracing and Inhibition of Solid Tumors , Priyanka Sharma, Hao Yuan, Ruchi Verma, Nisha Mehla, Hemant Hemant, Poonam Sagar, Clothilde Comby‐Zerbino, Isabelle Russier‐Antoine, Christophe Moulin, Pierre‐François Brevet, Nitin Singhal, Prakash P Neelakandan, Sonalika Vaidya, Changkui Fu, Md Ehesan Ali, Rohit Srivastava, Andrew Whittaker, Rodolphe Antoine, Asifkhan Shanavas , Advanced Healthcare Materials , (2025) , 2405005 , 10.1002/adhm.202405005 -
5.
Harnessing Renewable Energy via Tunable Hydrovoltaic Power Generation on Cobalt Intercalated Nitrogen‐doped Graphene , Subhabrata Das, Monika, Shahjad Ali, Daya Rani, Harini EM, Pooja Bhardwaj, Shumile Ahmed Siddiqui, Mohd Afshan, Seema Rani, Nikita Chaudhary, Soumyadip Sharangi, Jyoti, Md. Ehesan Ali, Goutam Sheet, Kaushik Ghosh , Advanced Energy Materials , (2025) , 10.1002/aenm.202500138 -
6.
An electron rich triazine-based covalent organic framework as an aqueous electrolyte symmetric supercapacitor , Ravi Rajan Panday, Shahjad Ali, Md Ehesan Ali, Sarita Kalla, Rakesh K Pandey, Ritambhara Jangir , Chemical Communications , (2025) , 61, 43 , 7831-7834 , 10.1039/D5CC01105A -
7.
Quantum spin sensors for open-shell molecules , Shahjad Ali, Md Ehesan Ali , Journal of Materials Chemistry C , (2025) , 13,15 , 7760-7771 , 10.1039/D4TC04667F -
8.
Intramolecular Magnetic Exchange Interaction in Dichalcogenide Substituted Organic Diradical Dications , Abhishek R Nath, Manish Kumar, Md Ehesan Ali , Journal of Chemical Theory and Computation , (2025) , 21, 4 , 1684–1694 , 10.1021/acs.jctc.4c01505 -
9.
Modulation of the Magnetic Anisotropy via the Ligand Field in Sandwiched Erbium Complexes , Sakshi Nain, Md Ehesan Ali , Inorganic Chemistry , (2025) , 64 , 275-285 , 10.1021/acs.inorgchem.4c04537 -
10.
Spinterface-Mediated Magnetic Properties of Nanoscale-Thick Co20Fe60B20/Alq3 Heterostructures for Spintronic Applications , Swayang Priya Mahanta, Antarjami Sahoo, Aritra Mukhopadhyaya, Sagarika Nayak, Thomas PA Hase, Md Ehesan Ali, Del Atkinson, Subhankar Bedanta , ACS Applied Nano Materials , (2025) , 10.1021/acsanm.5c01684 -
11.
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 -
12.
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 -
13.
Orchestration of Ferro-and Anti-ferromagnetic Orders in Gold Nanoclusters , Nisha Mehla, Aritra Mukhopadhyaya, Shahjad Ali, Md Ehesan Ali , Nanoscale , (2024) , 10.1039/D4NR00856A -
14.
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 -
15.
Molecular-hybridization-induced antidamping and sizeable enhanced spin-to-charge conversion in Co20Fe60B20/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 -
16.
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 -
17.
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 -
18.
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 -
19.
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 -
20.
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 -
21.
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 -
22.
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 -
23.
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 -
24.
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 -
25.
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 -
26.
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 -
27.
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 -
28.
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 -
29.
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 -
30.
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 -
31.
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 -
32.
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 -
33.
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 -
34.
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 -
35.
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 -
36.
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 -
37.
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 -
38.
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 -
39.
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 -
40.
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
- 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 )
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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
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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