Exploring the Nano-verse Computationally.
Our research is about the understanding of the electronic structure and magnetic properties of molecules, materials, solids, bio-materials, and interfaces employing high-performance quantum mechanical computations. Designing Organic Molecular Magnets (OMMs) and Single-Molecule Magnets (SMMs) and enhancing their magnetic behavior for numerous uses is one of our prime endeavors. At the inorganic-organic spin-interfaces, we also explore the properties of the newly emerging “Molecular Spintronics” for potential technological device applications. Single-molecule magnets (SMMs) must be organized on substrates at the nanoscale without losing their SMMs’ characteristics and their spin-phonon dynamics are inspected for spintronic 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. Our research enhances knowledge of the basic physics governing electron transport while establishing the foundation for nanotechnology advancements. 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. Our lab employs the Car-Parinello and Born-Oppenheimer molecular dynamics, classical MD, broken-symmetry DFT, spin constrained DFT, theoretical spectroscopy, electron and spin-transfer dynamics in metallo-proteins, solar cells, and catalytic chemical reactions in addition to Density Functional Theory to investigate the aforementioned properties.
Authors:Handzlik, G., Ligielli, I., Nain, S., Khurana, R., Ali, M.E., Papangelis, E., Papapanagis, C., Bailly, C., Tsoureas, N., Danopoulou, M. and Bethanis, C.
Publication Details:Chem. Eur. J. ,2025, , e202500607
Abstract:
Three-coordinate, paramagnetic CrII complexes of type [Cr(amido)nBnm(NHC)], NHC = N, N’-bis-(2,4,6-trimethylphenyl)-imidazol-2-ylidene (IMes); N, N’-bis-(2,6-di-isopropylphenyl)-imidazol(in)-2-ylidene, (S)IDiPP; N, N’-bis-(2,6-di-isopropylphenyl)-imidazol-4-ylidene, (aIDiPP); amido = N(SiMe3)2, NH(DiPP); Bn = benzyl, n = 2, m = 0; n = 1, m = 1, were prepared by substitution or aminolysis and thermolysis methods from [Cr{N(SiMe3)2}2(THF)2] or [CrBn2((S)IDiPP)], respectively. Depending on the nature of the NHC and the amido ligands, different geometries at CrII (ranging from distorted trigonal planar, to extended Y-, compressed Y-, and distorted T-shaped) and conformations, were observed. HFEPR spectroscopy was employed to accurately determine spin Hamiltonian parameters, consisting of zero-field splitting (axial D and rhombic E components) and g-values, of five S = 2 complexes exhibiting D and E/D in the range from −2.98 to −1.63 cm−1 and 0.026 − 0.069, respectively. AC magnetometry established slow magnetization relaxation in three complexes, operating by Raman or combined Raman-Orbach processes. Ab initio calculations provided computed zfs values, in good agreement with those obtained by HFEPR. Magnetostructural comparisons are made within this three-coordinate CrII family, as well as with previously studied two- or four- coordinate CrII complexes.
DOI Link: 10.1002/chem.202500607
Authors:Bhunia, N., Ali, S., Bhar, M., Debnath, G.H., Ali, M.E. and Mukherjee, P.
Publication Details:ACS Appl. Opt. Mater.. ,2025, ,
Abstract:
This study uses precation exchange reactions to gauge terbium emission enhancement through cosensitization effects in Zn(Tb)S NPs that are modified postsynthetically by Pb2+, Sn2+, Sn4+, Sb3+, Bi3+, In3+, and Tl+ to generate Zn(Tb)S/M (Mn+ = Pb2+, Sn2+, Sn4+, Sb3+, Bi3+, In3+, and Tl+) NPs. Mn+-induced cosensitization of Tb3+ emission is observed in the Sn2+, Pb2+, and Sb3+-containing NPs, with [Zn(Tb)S]: [Mn+] = 1:10–2. Tl+ produces similar sensitized emission in the NPs, however, only when the amount of these cations is in stoichiometric excess. On the contrary, the NPs with Sn4+, Bi3+, and In3+ do not provide such sensitization. The electronic cross-talk in these codopant(s) leading to cosensitization effects is correlated with the placement of codopant energy levels in the host NPs from the density functional theory calculations. The results collectively offer a rationale for predicting the appropriate codopant–Tb3+ (donor–acceptor) pair to achieve favorable electronic interactions that cosensitize Tb3+ emission in Zn(Tb)S/M NPs. Such Tb3+ emission enhancements create inroads for applications in sensing and imaging.
DOI Link: 10.1021/acsaom.5c00129
Authors:Mahanta, S.P.; Sahoo, A.; Mukhopadhyaya, A.; Nayak, S.; Hase, T.P., Ali, M.E.; Atkinson, D. and Bedanta, S.
Publication Details:ACS Appl. Nano Mater.,2025, 8,
Abstract:
Organic semiconductors (OSCs) are suitable materials for spintronic applications as they can form a “spinterface” when placed next to a ferromagnetic layer, which in turn leads to emerging functionalities. The electronic interactions across the interface can impact the overall magnetic anisotropy, the magnetization reversal, and the magnetization dynamics of the ferromagnet/OSC heterostructure. Planar tris(8-hydroxy- quinoline)aluminum (Alq3) OSC has shown tremendous potential for spintronics applications thanks to its efficient spin-polarized current transport ability. Here, we study the effects of the hybrid interface formed at the nanoscale when Alq3 molecules are deposited onto a native amorphous ferromagnet Co20Fe60B20 (CFB) layer. The π-d hybridization in CFB/Alq3 enhances the coercive field and significantly modifies the shape and size of the magnetic domains. An ∼86% increase in uniaxial anisotropic energy and a reduction in magnetic damping are also evidence of the formation of interfacial hybrid states. The noncollinear density functional theory calculations on the proximal model systems show a modification in the local magnetic anisotropies due to molecular decoration in the model ferromagnetic substrates.
DOI Link: 10.1021/acsanm.5c01684
Authors:Chibh, S., Aggarwal, N., Gupta, N., Ali, S., Mishra, J., Tiwari, S., Ali, M.E., Mishra, D.P. and Panda, J.J.
Publication Details:J. Phys. Chem. B. ,2025, 17, 29318-29340
Abstract:
Exfoliated 2D transition-metal dichalcogenide (TMDCs)-based nanomaterials have captured a huge biomedical territory owing to their supreme physicochemical properties. However, the tedious and harsh chemical exfoliation of bulk MoS2 impacts its utility in the biological domain. The study introduces a facile and environmentally benign way of shape-tunable exfoliation of bulk MoS2 materials in an aqueous dispersion using designed self-assembled, tetrapeptide (Fmoc-HCKF–OH)-based nanostructures, generating hybrid MoS2-peptide nanosystems for both tumor-targeted [employing folic acid (FA) functionalization] and NIR-responsive delivery of anticancer siRNA/drug in glioma. Exfoliated MoS2-peptide NSs here prove to be an excellent photothermal agent by inducing a temperature elevation upto ∼51 °C upon 808 nm NIR absorption. Enhanced siRNA/Dox loading onto the 2D flat morphology of MoS2-peptide NSs resulted in ∼90% cancer cell death in C6 glioma cells under NIR exposure. The expression of the Galectin-1 oncogene was suppressed following the treatment. Thereafter, analysis in the C6 glioma syngeneic rat model demonstrated a significant reduction (>10 fold) in tumor volume with siRNA/Dox-loaded FA-MoS2-peptide NSs + NIR as compared to the phosphate buffer saline-treated control group. Further, in vivo biodistribution studies confirmed the higher targetability of FA-conjugated hybrid NSs. Taken together, our findings promote the utility of TMDC-based nanomaterials in conjecture with a biocompatible peptide scaffold as a trimodal chemo, gene, and phototherapeutic agent.
DOI Link: 10.1021/acsami.5c03616
Authors:Das, S.; Monika, Ali, S.; Rani, D.; EM, H.; Bhardwaj, P.; Siddiqui, S.A.; Afshan, M., Rani, S.; Chaudhary, N. and Sharangi, S.
Publication Details:Adv. Energy Mater.,2025, , e202500607
Abstract:
With the increasing demand and rising environmental adulteration, researchers are exploring sustainable energy harvesting methods. Water-based energy harvesting using carbonaceous matrices and 2D layered materials has gained significant attention due to their superior electrical properties at low-dimension. This study demonstrates cobalt-nitrogen-doped graphene (Co-N-Gr) thin layers are presented as an efficient medium for harvesting energy from diverse water sources, including simulated seawater (0.6m NaCl), rainwater, and for differentiating pH levels and detecting acidic contaminants (H2SO4 and HNO3) in the aquatic environment. The nitrogen-functionalized graphene-assisted cobalt immobilization enhances power generation by ≈108 times compared to pristine graphene (P-Gr) without any secondary heterojunction materials. The Co-N-Gr matrix improves hydrophilicity, facilitating ionic interaction and charge transfer, achieving ≈2.7 nW power generation under drop-by-drop motion of DI water. A mechanistic understanding is developed through experimental findings supported by density functional theory calculation to identify the role of anionic (Cl− and F−) interaction via electrical double-layer formation. The selective higher interaction energy with HNO3 leads to four times higher power generation than H2SO4 at the same concentration, highlighting its potential for the integration of renewable energy harvesting along with rain quality detection onto a single platform for developing commercialized smart windows.
DOI Link: 10.1002/aenm.202500138
Authors:Panday, R.R.; Ali, S.; Ali, M.E.; Kalla, S.; Pandey, R.K. and Jangir, R
Publication Details:CHEMCOM,2025, 61, 7831-7834
Abstract:
A novel covalent organic framework (COF), TDMTA-TFP-COF, was synthesized through the condensation of a triazine-based triamine with triformyl phloroglucinol for supercapacitor electrode applications. It demonstrated remarkable specific capacitance, energy density, and power density in both three-electrode and symmetric supercapacitor configurations. This study highlights the potential of TDMTA-TFP-COF as a promising electrode material for energy storage applications.
DOI Link: 10.1039/D5CC01105A
Authors:Bajaj, A.; Ali, S.; Khurana, R. and Ali, M.E.
Publication Details:J. Phys. Chem. B. ,2025, 129, 4252-4264
Abstract:
A single unpaired electron in an organic molecule residing in the singly occupied molecular orbital (SOMO) renders it an organic radical. It incorporates exchange splitting in the frontier occupied and unoccupied orbitals, separating the α- and β-orbitals. This fact enormously impacts the electron transport properties in organic radicals by promoting spin-polarized current and significantly enhancing conductance compared to their closed-shell counterparts. Exploring these phenomena, several monoradicals have been investigated through molecular spintronic experiments and theories. In this work, we addressed the impact of an increasing number of radical centers on the transport properties of multiradical molecular species by considering di- and triradicals based on a stable Blatter’s radical. With an increasing number of radical centers, the number of SOMOs increases. Does the increased number of frontier SOMOs provide larger exchange splitting and better transport properties? Here, we observed that the spatial distributions of SOMOs and their coupling with electrodes play a decisive role compared with the presence of multiple unpaired electrons in the molecular systems.
DOI Link: 10.1021/acs.jpca.4c08702
Authors:Sharma, P.; Yuan, H.; Verma, R.; Mehla, N.; Hemant, H.; Sagar, P.; Comby‐Zerbino, C.; Russier‐Antoine, I.; Moulin, C.; Brevet, P.F. and Singhal, N.
Publication Details: Adv. Healthc. Mater.,2025, ,
Abstract:
Intrinsically theranostic metal nanoclusters are rare unless the stabilizing ligands exhibit therapeutic properties. A promising class of quasi-molecular, near-infrared (NIR) emitting, cytotoxic gold nanoclusters, coined as AXE (Au eXcitable and Eliminable) stabilized through terminal thioester groups on fluorinated, and crosslinked polymers, is presented for simultaneous bioimaging & therapy. Nano Variable Temperature-Electrospray ionization mass spectrometry analysis of these aqueous stable nanoclusters revealed 5 to 7 core gold atoms, with SAXS measurement confirming average size to be under 1 nm, consistent with the theoretical maximum for few atom planar gold clusters. Despite its small size, AXE exhibits a remarkable Stoke shift of ≈470 nm and emission range spanning 700 to 1100 nm. Fluorination notably enhanced the quantum yield by up to twofold, attributed to charge transfer from the fluorinated monomer to the gold core, as indicated by Löwdin charge distribution analysis. The AXE nanocluster demonstrated dose-dependent pro-apoptotic effects on cancer cells while sparing normal cells at lower concentrations. Preclinical evaluation in a breast tumor model confirmed its anticancer efficacy, with intravenous and intraperitoneal administrations significantly inhibiting tumor growth and controlling lung metastasis, surpassing the clinical standard, doxorubicin.
DOI Link: 10.1002/adhm.202405005
Authors:Ali, S. and Ali, M.E.
Publication Details: J. Mater. Chem. C.,2025, 13, 7760-7771
Abstract:
DOI Link: 10.1039/D4TC04667F
Authors:Nath, A.R.; Kumar, M. and Ali, M.E.
Publication Details: J. Chem. Theory Comput .,2025, 21, 1507-2152
Abstract:
Organic diradical dications, due to reduced intermolecular interactions, exhibit a greater tendency to adopt high spin states in the solid phase compared to their neutral diradical counterparts. This characteristic makes them promising candidates for applications involving organic electronics. We present a theoretical study of a recently synthesized sulfur-based diradical dication, a unique system exhibiting a robust triplet ground state. Using a number of density functional theory (DFT)-based methods (e.g., standard broken-symmetry DFT, constrained DFT, spin-flip TDDFT) and wave function-based multireference CASSCF+NEVPT2 methods, we investigate its magnetic properties and explore the influence of chalcogen substitution on magnetic exchange coupling. An active space scanning method was adopted to overcome the difficulties in choosing the correct active space for multireference calculation. Our findings highlight the critical role of multireference methods in accurately capturing the magnetic behavior of highly π-conjugated systems. The study reveals a surprising variation in magnetic properties among sulfur, selenium, and tellurium-based diradical dications despite being elements of the same group. These results offer valuable insights into the design and tuning of magnetic properties in organic diradical dications.
DOI Link: 10.1021/acs.jctc.4c01505
Thursday November 2, 2023
Applications are invited from highly motivated and bright candidates for engagement of Research Associate-1 (RA-1) in the research project “Computational Modelling of Spin and Charge Transfer at Biomolecule-Material Interfaces” funded by the Institute of Nano Science and Technology, Mohali. READ MORE
Monday January 30, 2023
Applications are invited from highly motivated and bright candidates for engagement of Project Junior Research Fellow (JRF) in the research project “Chirality-induced Spin-polarization for Molecular Spintronics Applications” funded by ‘SERB’ Government of India at the Institute of Nano Science and Technology, Mohali. READ MORE
Sunday October 23, 2022
Institute of Nano Science and Technology, Mohali is organizing a scientific social responsibility workshop on " First Principle Designing of Functional Molecules and Materials" on 03-04 November 2022, sponsored by DST-SERB. READ MORE
Monday October 17, 2022
Institute of Nano Science and Technology, Mohali has advertised the Ph. D. positions. Candidates interested in our group can contact Dr. Ali for further information. The details of the advertisement are available in the following link. READ MORE
Monday September 5, 2022
Prof. Ali is hiring four Ph.d. students through DST-SERB-funded projects, institute funding, and independent funding fellows to work in the field of computational chemistry, theoretical and condensed matter physics, and computational biophysics. READ MORE
Friday August 19, 2022
Our lab is looking for a research associate/postdoc fellow with a Ph.D. in physics, chemistry, biology, or related areas. Visit the Join Us page to apply. READ MORE
We are working at the Institute of Nano Science and Technology Mohali, one of the leading research institutes in India in the field of Nano Science. INST is located in Chandigarh, one of the major cities of India.