2024

  • Verma, D., Maitra, T., & Varma, G. (2024). Unveiling the impact of Ni doping on the structural, electronic, and magnetic properties of nanocrystalline FeCo2O4 spinel oxide: A combined experimental and ab initio investigations. Journal of Physics: Condensed Matter. [html] [doi]

  • Chakrabarti, S., Patgiri, D., Rathi, R., Dixit, G., Krishna, M. S., & Sarkhel, S. (Mar, 2024). Optimizing a Deep Learning Framework for Accurate Detection of the Earth’s Ionospheric Plasma Structures from All-sky Airglow Images. Advances in Space Research. [html] [doi]

  • Gupta, S., Rawal, P., & Gupta, P. (2024). Orbital-Driven Insights into Enantioselective Hydrofunctionalization of Alkenes Catalyzed by Co-Salen Complexes: Study on Singlet and Triplet States. ChemPlusChem, e202400393. [html] [doi]

  • Kumar, N., & Gupta, P. (2024). Every reaction Detail Matters: An in silico driven Step-by-Step Guide to understand the B2O3-Catalyzed CO2 to cyclic carbonates conversion. Journal of Catalysis, 115787.

  • Maji, S., Rawal, P., Ghosh, A., Pidiyar, K., Al-Thabaiti, S., Gupta, P., & Maiti, D. (2024). Metal-free Borylation of $α$-Naphthamides and Phenylacetic Acid Drug. JACS Au. [html] [doi]

  • Nath, S., & Sengupta, S. (2024). Is the glassy dynamics same in 2D as in 3D? The Adam Gibbs relation test. The Journal of Chemical Physics, 161(3), 034504. [html] [doi]

  • Thakur, V., & Banerjee, S. (2024). Inducing Rigidity in Layered Structures for Improved Anodic Performance in Magnesium-Ion Battery: A Computational Design. The Journal of Physical Chemistry C, 128(19), 7865–7875.

  • Rawal, P., & Gupta, P. (2024). Unidentical Twins: Geometrically Similar but Chemically Distinct Metal-Free Sites in Boron Oxide for Methane Oxidation to HCHO, CO and CO2. Chemistry–A European Journal, e202401050.

  • Arora, S., & Gupta, P. (2024). Modelling on a Biomimetic [Cu- O- Cu] 2+-mediated Methane-to-Methanol Conversion Unveils the Site for Methane Activation. Chemistry–An Asian Journal, e202400282.

  • Joshi, K., Sharma, S., Kautu, A., Kumar, N., Swain, N., Kumar, V., Singh, R., Kesharwani, K., Singh, N., & Gupta, P. (2024). Self-Assembled Bioinspired Short Metallopeptide Nanostructures for Plausible Biomedical Applications. ChemNanoMat, e202400098.

  • Joshi, K., Kautu, A., Sharma, S., Singh, R., Negi, S., Singh, N., Swain, N., Namdeo, V., Kumar, N., Gupta, P., & others (2024). Metallopeptide Nanoreservoirs for Concurrent Imaging and Detoxification of Lead (Pb) from human Retinal Pigment Epithelial (hRPE1) Cells. Nanoscale.

  • Kumar, N., & Gupta, P. (2024). DFT Struggles to Predict the Energy Landscape for Iron Pyridine Diimine-Catalyzed [2+ 2] Cycloaddition of Alkenes: Insights into the Problem and Alternative Solutions. The Journal of Physical Chemistry A, 128(20), 4114–4127.

  • Sharma, P., & Mohanta, N. (2024). Challenges in detecting topological superconducting transitions via supercurrent and phase probes in planar Josephson junctions. Phys. Rev. B, 109, 054515. [html] [doi]

  • Surendra, K., Das, B., & Pant, V. (2024). Application of DG Droop Equations for State Estimation of Islanded AC Microgrids. In 2024 Third International Conference on Power, Control and Computing Technologies (ICPC2T) (pp. 669-673). [html] [doi]

  • Khatoon, S., Kumar, S., Yogi, J., Dubey, P., & Anand, A. Influence of aspect ratio of ellipsoidal particles on mixing in vibrated packed bed using discrete element method. AIChE Journal, e18405.

  • Dubey, P., Yogi, J., Kumar, S., Khatoon, S., Kumari, K., & Anand, A. (2024). Shape-dependent size polydispersity: DEM investigation of mixing behavior in a vibrating packed bed system. Powder Technology, 441, 119804. [html] [doi]

  • Dubey, P., Yogi, J., Kumar, S., Khatoon, S., Kumari, K., & Anand, A. (2024). Shape-dependent size polydispersity: DEM investigation of mixing behavior in a vibrating packed bed system. Powder Technology, 441, 119804. [html] [doi]

  • Rawal, P., & Gupta, P. (2024). Mapping the Catalytic-Space for the Reactivity of Metal-free Boron Nitride with O2 for H2O-Mediated Conversion of Methane to HCHO and CO. Chemistry–A European Journal, e202303371.

  • Sharma, S., Kautu, A., Singh, N., Kumar, N., Kumar, V., Singh, R., Kesharwani, K., Swain, N., Gupta, P., & Joshi, K. (2024). Metallopeptide-inspired pyridine-bis-tyrosine peptide conjugate mediated facile room temperature synthesis of ultrafine solid mercury nanoparticles for plausible applications. Next Materials, 4, 100118.

  • Bhattacharya, T., Teja, C., Kumar, N., Bhagat, K., Lahiri, G., Gupta, P., Tyagi, S., & Maiti, D. (2024). Harnessing the “Methyl Effect” in the Development of Novel meta-Directing Template for C–H Cyanation. ACS Catalysis, 14, 2216–2228.

  • Goswami, N., Kumar, N., Gupta, P., & Maiti, D. (2024). Surpassing the Limited Coordination Affinity of Native Amides by Introducing Pyridone-Pd-AgOAc Clusters to Promote Distal $γ$-C (sp3)–H Arylation. ACS Catalysis, 14, 3798–3811.

  • Patel, D., Srivastava, P., Shimizu, N., & Utsuno, Y. (2024). Systematic shell-model study of 99–129 Cd isotopes and isomers in neutron-rich 127–131 In isotopes. Phys. Rev. C, 109, 014310. [html] [doi]

  • Deepak Patel, Praveen C. Srivastava, V.K.B. Kota, & R. Sahu (2024). Large-scale shell-model study of two-neutrino double beta decay of 82Se, 94Zr, 108Cd, 124Sn, 128Te, 130Te, 136Xe, and 150Nd. Nuclear Physics A, 1042, 122808. [html] [doi]

  • Arora, S., Rawal, P., & Gupta, P. (2024). Orbital Analysis Captures the Existence of a Mixed-Valent CuIII-O-CuII Active-Site and its Role in Water-Assisted Aliphatic Hydroxylation. Chemistry- A European Journal, n/a(n/a), e202303722. [html] [doi]

2023

  • Saini, V., Choudhary, S., Gaur, A., Banerjee, S., Bagchi, V., Venkatesh, V., & others (2023). Atomically precise copper nanoclusters as a potential catalyst for the electrochemical oxygen evolution reaction. Journal of Materials Chemistry A, 11(45), 24754–24763.

  • Yogi, J., Dubey, P., Khatoon, S., Iyer, K., Kumar, S., & Anand, A. (2023). Effect of non-sphericity of a narrow-sized binary mixture on mixing in convective vibrated packed bed using Discrete Element Method. Powder Technology, 426, 118600. [html] [doi]

  • Verma, D., Maitra, T., & Varma, G. (2023). Field induced metamagnetic transition and mixed charge transfer Mott-Hubbard character in nanocrystalline FeCo2O4 spinel oxide: A combined study using experimental and first principles techniques. Journal of Alloys and Compounds, 173216. [html] [doi]

  • Devesh Chandra, Nikunj Kumar, Sumit, Puneet Gupta, & Upendra Sharma (2023). Chemo selective C-H alkylation of isoquinolones with maleimides: A combined experimental and computational case study. Molecular Catalysis, 551, 113597. [html] [doi]

  • Mohanta, N. (2023). Chiral pair density wave as a precursor of the pseudogap in kagome superconductors. Phys. Rev. B, 108, L220507. [html] [doi]

  • Kumar, Sunil, Salma Khatoon, Praveen Dubey, Jeetram Yogi, and Anshu Anand. “Shape-dependent radial segregation in rotating drum: Insights from DEM simulations.” Powder Technology (2023): 119134. [html] [doi]

  • Binnani, C., Arora, S., Priya, B., Gupta, P., & Singh, S. (2023). 2-Hydroxypyridine-based Ligands as Promoter in Ruthenium(II) Catalyzed C-H Bond Activation/Arylation Reactions. Chemistry – An Asian Journal, n/a(n/a), e202300569. [html] [doi]

  • Chaudhary, V., Maitra, T., Nautiyal, T., Brink, J., & Kandpal, H. (2023). Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An ab initio study. Phys. Rev. Mater., 7, 095401. [html] [doi]

  • Mohanta, Narayan and Dagotto, Elbio. (2023). Majorana corner states on the dice lattice. Communications Physics, 6(1), 240. [html] [doi]

  • Priyanka Choudhary, & Praveen C. Srivastava (2023). Study of S, Cl and Ar isotopes with \$\$N \backslashge Z\$\$using microscopic effective sd-shell interactions. The European Physical Journal A, 59(5), 97. [html] [doi]

  • Priyanka Choudhary, & Praveen C. Srivastava (2023). Ab initio no-core shell model study of neutron-rich 18,19,20C isotopes. Nuclear Physics A, 1029, 122565. [html] [doi]

  • Arora, S., & Gupta, P. (2023). Counter-Anions Rendered Weak-Interactions Perturb the Stability of Tyrosinase-Mimicked Peroxo-Dicopper(II) Active Site: Unraveling Computational Indicators. Chemistry – An Asian Journal, n/a(n/a), e202300688. [html] [doi]

  • Kumar, Sunil, Salma Khatoon, Shivam Parashar, Praveen Dubey, Jeetram Yogi, and Anshu Anand. “Effect of aspect ratio of ellipsoidal particles on segregation of a binary mixture in a rotating drum.” Powder Technology (2023): 118682. [html] [doi]

  • Deen Dayal, Ashish Pandey, Praveen Kumar Gupta, & Sushil Kumar Himanshu (2023). Multi-criteria evaluation of satellite-based precipitation estimates over agro-climatic zones of India. Atmospheric Research, 292, 106879. [html] [doi]

  • Vikrant Chaudhary, Sapna Singh, Deepak Gujjar, Tashi Nautiyal, Tulika Maitra, Jeroen van den Brink, & Hem C Kandpal (2023). Spin and current transport in the robust half-metallic magnet c-CoFeGe. Journal of Physics: Condensed Matter, 35(28), 285502. [html] [doi]

  • Chaudhary, V., Dhawan, R., Maitra, T., Nautiyal, T., & Kandpal, H. (2023). First-Principles Prediction of High-Pressure Phase and Thermoelectric Transport in SrAgP. The Journal of Physical Chemistry C, 127(33), 16331-16338. [html] [doi]

  • Dhawan, R., Chaudhary, V., Vishwakarma, C., Zeeshan, M., Nautiyal, T., Brink, J., & Kandpal, H. (2023). CoFeSn, a possible contender for spintronics: A first-principles study. Applied Physics Letters, 123(10), 102401. [html] [doi]

  • A. Kumar, M. Ehteshamuddin, A. D. Gaidhane, A. Bulusu, S. Mehrotra and A. Dasgupta, “Universal Compact Model of Flicker Noise in Ferroelectric Logic and Memory Transistors,” in IEEE Transactions on Electron Devices. [html] [doi]

  • Deepak Patel, Praveen C. Srivastava, & Noritaka Shimizu (2023). Systematic shell-model study of 98−130Cd isotopes and 8+ isomeric states. Nuclear Physics A, 1039, 122742. [html] [doi]

  • Maurya, M., Singh, D., Bisth, R., Avecilla, F., Sharma, A., & Gupta, P. (2023). Catalytic Potential of Pyrazolone Based Dioxidomolybdenum(VI) Complexes for Multicomponent Biginelli reaction, Epoxidation of Olefins and Oxidative Bromination of Phenol Derivatives. European Journal of Inorganic Chemistry, n/a(n/a), e202300302. [html] [doi]

  • Goswami, N., Kumar, N., Bag, S., Gupta, P., & Maiti, D. (0). Deciphering the Mechanistic Insights of Temporary Directing-Group-Assisted meta-Alkenylation of Complex Biaryl Systems. ACS Catalysis, 0(0), 11091-11103. [html] [doi]

  • Gupta, S., Gupta, S., -, M., Gupta, P., & Sharma, U. 2023. Experimental and Computational Studies on RuII-Catalyzed C7-Allylation of Indolines with Allyl Bromide. Chemistry – A European Journal, n/a(n/a), e202301360. [html] [doi]

  • Maurya, M., Singh, D., Avecilla, F., Sharma, A., & Gupta, P. (2023). Trinuclear dioxidomolybdenum(vi) complexes derived from benzene-1,3,5-tricarbohydrazide and study of the catalytic activity. New J. Chem., 47, 6114-6134. [html] [doi]

  • Rawal, P., & Gupta, P. 2023. Orbitals-Driven Insights on the Reactivity of Boron Oxide with Dioxygen for Methane Oxidation on Singlet and Triplet Spin States. ChemCatChem, n/a(n/a), e202300364. [html] [doi]

  • Sharma, A., Thomas, A., & Gupta, P. 2023. Two Layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the Promising Electrolyte for Calcium-ion Batteries. Batteries & Supercaps, 6(8), e202300073. [html] [doi]

2022

  • S. Manikandan, N. Chauhan, N. Bagga, A. Kumar, S. Banchhor, S. Roy, A. Bulusu, A. Dasgupta, and S. Dasgupta “Analysis and Modeling of Leakage Currents in Stacked Gate-All-Around Nanosheet Transistors,” 2022 IEEE International Conference on Emerging Electronics (ICEE), Bangalore, India, 2022, pp. 1-4. [html] [doi]

  • A. Kumar, G. Pahwa, A. K. Behera, A. Bulusu, S. Mehrotra and A. Dasgupta, “Analysis and Modeling of Flicker Noise in Ferroelectric FinFETs,” 2022 IEEE International Conference on Emerging Electronics (ICEE), Bangalore, India, 2022, pp. 1-5. [html] [doi]

  • Thomas, Anson, Tuhin Suvra Khan, and Puneet Gupta. 2022. “Density Functional Theory Based Indicators to Predict Corrosion Inhibition Potential of Ceramic Oxides in Harsh Corrosive Media.” Phys. Chem. Chem. Phys. [html] [doi]

  • Kesharwani, Khushboo, Ramesh Singh, Nikunj Kumar, Narendra Singh, Puneet Gupta, and Khashti Ballabh Joshi. 2022. “Mercury-Instructed Assembly (MiA): Architecting Clathrin Triskelion-Inspired Highly Functional C3-Symmetric Triskelion Nanotorus Functional Structures into Microtorus Structures.” Nanoscale 14: 10200–10210. [html] [doi]