https://dspace.iiti.ac.in/handle/123456789/6160 2026-10-17T22:42:34Z 2026-10-17T22:42:34Z Minhas, Harpriya (57210979419) Sharma, Rahul Kumar (59685310200) Pathak, Biswarup (14008479200) https://dspace.iiti.ac.in/handle/123456789/19428 2026-10-15T13:19:55Z 2026-01-01T00:00:00Z

Title: Cross-Property Transfer Learning and Generative Crystal Design for Accelerated Discovery of Low-Thermal-Conductivity Materials Authors: Minhas, Harpriya (57210979419); Sharma, Rahul Kumar (59685310200); Pathak, Biswarup (14008479200) Abstract: Identifying crystalline materials with intrinsically low lattice thermal conductivity (κL) remains a major challenge in thermoelectric design due to complex phonon transport mechanisms and the limited availability of high-quality datasets. Although first-principles methods provide accurate κL predictions, their high computational cost limits large-scale screening. Here, we present a unified deep learning framework that combines graph neural networks (GNNs), cross-property transfer learning (TL), and transformer-based generative crystal modeling for accelerated κL prediction and materials discovery. Benchmarking CGCNN, DeeperGATGNN, and ALIGNN on a curated dataset of 3925 materials identifies ALIGNN as the best-performing model, emphasizing the importance of capturing local bonding environments, bond-angle correlations, and many-body interactions. Cross-property TL across six auxiliary properties further reveals that energy-based source tasks provide the most transferable latent representations for κL prediction. To explore materials beyond existing databases, the transformer-based generative model CrystaLLM is employed to generate 10,000 unique crystal structures. Subsequent thermodynamic and phonon stability screening identifies dynamically stable compounds, with 17 materials exhibiting ultralow κL ≤ 0.50 W m−1 K−1. Overall, this work demonstrates that integrating cross-property TL with generative crystal modeling provides a robust and computationally efficient pathway for overcoming data scarcity and accelerating the discovery of next-generation thermoelectric materials. © 2026 American Chemical Society

2026-01-01T00:00:00Z Lal Dhakar, Raju (58749638300) Polawad, Pundalik Baliram (60905100100) Kaushal, Hritik Prakash (60905788800) Bhanubhai, Patel Kevin (60904764500) Goud, S Banuprakash (57224780616) Samanta, Sampak (7102630302) https://dspace.iiti.ac.in/handle/123456789/19426 2026-10-15T13:19:55Z 2026-01-01T00:00:00Z

Title: Copper(ii)-catalyzed C3-acylation of quinoxalin-2(1H)-ones with methyl ketones via the formal decarbonylation of 1,2-diketones Authors: Lal Dhakar, Raju (58749638300); Polawad, Pundalik Baliram (60905100100); Kaushal, Hritik Prakash (60905788800); Bhanubhai, Patel Kevin (60904764500); Goud, S Banuprakash (57224780616); Samanta, Sampak (7102630302) Abstract: The inexpensive copper(ii) bromide-catalyzed cross-dehydrogenative coupling/Kornblum oxidation/formal decarbonylation of N-substituted/unsubstituted quinoxalinones in DMSO is reported. It has offered a new technique for the cleavage of C(CO)–C(CO) bonds under base- and ligand-free conditions, allowing for the direct synthesis of a diverse range of C3-acylated quinoxalinones. This persulfate-peroxide-free catalytic method provides good yields, a broad substrate scope, and good tolerance to various functionalities. This journal is © The Royal Society of Chemistry, 2026.

2026-01-01T00:00:00Z Maurya, Sarvesh Kumar (59374196000) Pannu, Jyoti (60137240400) Deepak (60934624100) Raghuvanshi, Abhinav (55074988800) https://dspace.iiti.ac.in/handle/123456789/19427 2026-10-15T13:19:55Z 2026-01-01T00:00:00Z

Title: Iodine-induced conductivity enhancement via polyiodide formation in a copper(I) MOF Authors: Maurya, Sarvesh Kumar (59374196000); Pannu, Jyoti (60137240400); Deepak (60934624100); Raghuvanshi, Abhinav (55074988800) Abstract: The development of materials that can simultaneously capture radioactive iodine and translate iodine uptake into a measurable electronic response is of significant interest. In this study, we demonstrate the reversible iodine adsorption of a copper(I) metal-organic framework ( Cu-MOF ) having Cu4I4 secondary building units. Upon exposure to iodine vapour, the Cu-MOF achieves an iodine uptake of ≈1.8 g g–1. The iodine adsorption directly alters the electronic and optical properties of the framework. The Cu-MOF also exhibited a reversible optical response to iodine vapour. In addition, iodine incorporation induces a 3.3 × 103 orders-of-magnitude enhancement in electrical conductivity through halogen-bond-driven charge transfer involving Cu4I4 units and π-conjugated ligands. Spectroscopic analyses confirm the in situ formation of electronically active polyiodide species, accompanied by band-gap narrowing. This work demonstrates halogen-bond-stabilised polyiodide formation as a strategy for coupling iodine capture with electronic functionality, with implications for optical iodine sensing and remediation-related electronic applications. © 2026 Elsevier B.V.

2026-01-01T00:00:00Z Tiwari, Nikhil Ji (59553789600) Kandpal, Vivak (60224551100) Rana, Kushagra Pratap (60798453600) Misra, Rajneesh (7203051023) https://dspace.iiti.ac.in/handle/123456789/19409 2026-10-15T13:19:54Z 2026-01-01T00:00:00Z

Title: Heteroaryl functionalized tetraphenylethylene for AIE and mechanochromism Authors: Tiwari, Nikhil Ji (59553789600); Kandpal, Vivak (60224551100); Rana, Kushagra Pratap (60798453600); Misra, Rajneesh (7203051023) Abstract: Organic luminophores exhibiting efficient emission and external-stimuli responsiveness are crucial for the development of advanced optoelectronic and sensing technologies. Aggregation-induced emission (AIE) represents a transformative design paradigm that enables strong luminescence through restriction of intramolecular motions upon aggregation. Tetraphenylethene (TPE) has emerged as a versatile AIE-active building block, owing to its twisted molecular geometry, effective suppression of intramolecular rotation and resistance to detrimental π–π stacking interactions. This perspective article provides recent advances in TPE-based luminogens with emphasis on structure–property relationships governing solid-state emission, mechanochromism and multi-stimuli responsiveness. The effects of donor–acceptor engineering and substitution topology on charge-transfer processes and structure-dependent photophysical properties are systematically discussed. Particular attention is devoted to mechanochromic systems where mechanical perturbations induce reversible emission changes via phase transitions and packing reorganization. The relevance of TPE-based AIE luminogens in optoelectronic applications, especially nondoped OLEDs and multifunctional emissive devices is highlighted along with current challenges and future perspectives. This perspective article establishes tetraphenylethene as a versatile molecular platform for the rational development of high-performance, stimuli-responsive organic materials. This journal is © the Owner Societies, 2026.

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