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.
E-mail:
ehesan.ali@inst.ac.inPersonal Webpage:
Personal WebpageGoogle Link:
Google LinkAb 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
Email: nisha.ph23223@inst.ac.in
Reg. No.: PH23223
Email: abhishek.ph23208@inst.ac.in
Reg. No.: PH23208
Email: shahjad.ph20242@inst.ac.in
Reg. No.: PH20242
Email: sakshi.ph20268@inst.ac.in
Reg. No.: PH20268
Email: aritra.ph19223@inst.ac.in
Reg. No.: PH19223
Email: nisha.rp1142321@inst.ac.in
Reg. No.: RP1142321
Reg. No.: PH17204
Designation: PhD Scholar
Aug 2017 - Aug 2023
Reg. No.: PH19210
Designation: PhD Scholar
Aug 2019 - Feb 2023
Reg. No.: Ph16223
Designation: PhD Scholar
Aug 2016 - Dec 2021
Reg. No.: PH17226
Designation: PhD Scholar
Aug 2018 - Nov 2022
Reg. No.: PH16221
Designation: PhD Scholar
Aug 2016 - Nov 2022
1.
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 , 113: 5545-5548 , (2009) , 10.1021/jp901922j2.
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 , Org. Biomol. Chem. , 10.1039/D3OB00053B3.
Anti-ohmic Nanoconductors: Myth, Reality and Promise , Ashima Bajaj, Md Ehesan Ali , Phys. Chem. Chem. Phys , (2023) , 10.26434/chemrxiv-2021-bf1nx-v34.
Impact of Spin-vibrational Coupling on Magnetic Relaxation of a Co (II) Single-Molecule Magnet , Sakshi Nain, Manish Kumar, Md Ehesan Ali , Physical Chemistry Chemical Physics , (2023) , 25 : 14848-14861 , Phys. Chem. Chem. Phys. , 10.1039/D3CP01243C5.
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 , 10.1080/07391102.2022.20374656.
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.1c062337.
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.2c002288.
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/D1CP04807D9.
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 , 10.1080/07391102.2022.203746510.
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/D1CP02044G11.
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.2c0160512.
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.439213.
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.2c0165714.
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/s41598-022-16303-215.
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.2c0410716.
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 , 10.1080/07391102.2022.212053917.
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.2c0098118.
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/D2TC01347A19.
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.1c0219820.
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/D0PY01551B21.
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.2021.11316322.
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.1c0002223.
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 , 10.1080/07391102.2021.197556424.
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.2675625.
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/D1TC02200H26.
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.20190012327.
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/D0CP02095H28.
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/ab7b8829.
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/D0CP00854K30.
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/C9CC08565C31.
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.2020.41239632.
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.0c0571933.
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.0c0819934.
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.2020.09.11235.
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.9b0084136.
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/C9TB01435G37.
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.9b0312638.
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.9b0237739.
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.8b0084840.
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.201804376Visiting 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