Nanoclusters | Machine Learning | Batteries | DNA Sequencing

283. Milling-Induced ^‘Turn-off^’ Luminescence in Copper Nanoclusters, S. Duary, A. Jana, A. Das, S. Acharya, A. R. Kini, J. Roy, A. K. Poonia, D. K. Patel, V. Yadav, P. K. S. Antharjanam, Biswarup Pathak, A. K. N. V. Devi, and T. Pradeep, Inorganic Chemistry, 63, 40, 18727-18737, 2024.

282. Integration of Artificial Intelligence and Quantum Transport Towards Stereoselective Identification of Carbohydrate Isomers, Sneha Mittal, Milan K. Jena and Biswarup Pathak, ACS Central Science, 10, 9, 1689-1702, 2024.
|Front Cover Page Article

281. Integration of Density Functional Theory and Machine Learning for Electrolyte Optimization in High-Voltage Dual-Ion Battery Design, Poulami Paul, Sandeep Das, Souvik Manna, Surya S. Manna and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 33, 43591-43601, 2024.

280. Designing Salen-based Porous Organic Polymers for Enhanced Electrolytic Water Splitting into Oxygen, H. Pal, A. Karmakar, A. Sadhukhan, K. Koner, S. Karak, R. K. Sharma, M. Ghosh, K. K. Dey, Biswarup Pathak, S. Kundu, R. Banerjee Advanced Functional Materials, 2024.

279. Integrated Supervised and Unsupervised Machine Learning Approach to Map the Electrochemical Windows Over 4,500 Solvents for Battery Applications, Souvik Manna, Surya S. Manna and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 32, 42138-42152, 2024.

278. Machine Learning Empowered Next Generation DNA Sequencing: Perspective and Prospectus, Sneha Mittal, Milan K. Jena and Biswarup Pathak, Chemical Science, 15, 12169-12188, 2024.

277. The Merits of Folded Graphene Nanodevice for Reliable DNA Sequencing, R. L. Kumawat, V. Shukla, N. K. Jena, R. Ahuja, and Biswarup Pathak, ACS Applied Electronic Materials, 6, 8, 5986-5996, 2024.

276. Machine Learning Driven Inverse Design and Role of Dopant for Tunning Thermoelectric Efficiency, Harpriya Minhas, Milan K. Jena, Rahul K. Sharma and Biswarup Pathak, ACS Applied Electronic Materials, 6, 8, 5815-5826, 2024.

275. Multicolor Photoluminescence of Cu₁₄ Cluster Modulated by Surface Ligands, A. Jana, S. Duary, A. Das, A. R. Kini, S. Acharya, J. Machacek, Biswarup Pathak, T. Base and T. Pradeep Chemical Science, 15, 13741-13752, 2024.

274. Lithiophilic Dibenzamide Linkages to Impart Lithium Storage Capacity in Porous Polybenzamides, S. Karak, H. Singh, A. Biswas, S. Paul, S. Manna, Y. Nishiyama, Biswarup Pathak, A. Banerjee and R. Banerjee Journal of the American Chemical Society, 146, 29, 20183-20192, 2024.

273. Machine Learning Prediction and Classification of Transmission Functions for Rapid DNA Sequencing in Hybrid Nanopore, Souptik Pandit, Milan K. Jena, Sneha Mittal and Biswarup Pathak, ACS Applied Nano Materials, 7, 14, 17120-17132, 2024.

272. Understanding Moisture Stability and Degradation Mechanisms in 2D Hybrid Perovskites: Insights from Ab Initio Molecular Dynamics Simulations, Eti Mahal, Surya S. Manna, Sandeep Das and Biswarup Pathak, Energy Advances, 3, 1992-2001, 2024.

271. MoS₂/Mayenite Electride Hybrid as a Cathode Host for Suppressing Polysulfide Shuttling and Promoting Kinetics in Lithium-Sulfur Batteries N. Thatsami, P. Tangpakonsab, P. Sikam, T. Hussain, O. Tamwattana, A. Watcharapasorn, P. Moontragoon, Biswarup Pathak and T. Kaewmaraya, ACS Applied Materials & Interfaces, 16, 29, 37994-38005, 2024.

270. Luminescent Hydride-Free [Cu₇(SC₅H₉)₇(PPh₃)₃] Nanocluster: Facilitating Highly Selective C-C Bond Formation, S. Biswas, A.Pal, M. K. Jena, S. Hossain, J. Sakai, S. Das, B. Sahoo, and Biswarup Pathak and Y. Negishi, Journal of the American Chemical Society, 146, 30, 20937-20944, 2024.

269. Machine Learning Assisted Direct RNA Sequencing with Epigenetic RNA Modifications Detection via Quantum Tunneling, Sneha Mittal, Milan K. Jena and Biswarup Pathak, Analytical Chemistry , 96, 28, 11516-11524, 2024.
|Front Cover Page Article

268. Comparison of lattice thermal conductivity using ab-initio DFT, machine learning interatomic potentials, and temperature dependent effective potential: a case study of hexagonal BN and BP bilayer, Harpriya Minhas, Arnab Majumdar and Biswarup Pathak, Journal of Physics: Condensed Matter, 36, 395701, 2024.

267. Precision Basecalling of Single DNA Nucleotide from Overlapped Transmission Readouts with Machine Learning Aided Solid-State Nanogap, Milan K. Jena, Sneha Mittal and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 23, 29891-29901, 2024.

266. Unlocking Efficiency of Nonaqueous Li-Air Batteries through Synergistic Effect of Dual Metal Site Catalysts: An Interpretable Machine Learning Approach, Nishchal Bharadwaj, Surya S. Manna, Milan K. Jena, Diptendu Roy and Biswarup Pathak, Journal of Materials Chemistry A, 12, 15115-15126, 2024. (This article is a part of the themed collection of Journal of Materials Chemistry A HOT Papers)

265. Advancement of Next-Generation DNA Sequencing through Ionic Blockade and Transverse Tunneling Current Methods, Rameshwar L. Kumawat, Milan K. Jena, Sneha Mittal and Biswarup Pathak, Small(Review), 2401112, 2024.

264. "Visualizing" the partially reversible conversion of gold nanoclusters via Au₂₃(S-c-C₆H₁₁)₁₇ intermediate, S. Gratious, Afreen, E. Mahal, J. Thomas, S. Saha, A. S. Nair, K. V. Adarsh Biswarup Pathak and S. Mandal, Chemical Science, 15, 9823-9829, 2024.

263. Machine Learning-based Screening of Mn-PNP Catalysts for CO₂ Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix, Amitabha Das, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, Energy Advances, 3, 854-860, 2024. (This article is part of the themed collection of Research advancing UN SDG 7: Affordable and clean energy)

262. Investigating Metastability Triggered-Reactivity of Pt_7,8 Clusters on Graphene: Unravelling Statistical Ensemble Representation for ORR in Gas and Implicit Solvent Phases, Rahul K. Sharma, Harpriya Minhas and Biswarup Pathak, The Journal of Physical Chemistry C, 128, 18, 7504-7517, 2024.

261. Machine Learning Driven Ionic Liquids as Electrolytes for the Advancement of High-Voltage Dual-Ion Battery, Surya S. Manna and Biswarup Pathak, Chemistry of Materials, 36, 7, 3191-3204 2024.

260. Localized Charge Induced ORR/OER Activity in Doped Fullerenes for Li-Air Battery Applications, Nishchal Bharadwaj and Biswarup Pathak Nanoscale,16, 5257-5266, 2024.

259. Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al-S Batteries, Souvik Manna, Amitabha Das, Sandeep Das and Biswarup Pathak, ACS Materials Letters ,6, 2, 572-582, 2024.
|Front Cover Page Article

258. A thiolated copper-hydride nanocluster with chloride bridging as a catalyst for carbonylative C-N coupling of aryl amines under mild conditions: a combined experimental and theoretical study, A. K. Das, S. Biswas, A. Pal, S. S. Manna, A. Sardar, P. K. Mondal, B. Sahoo, Biswarup Pathak, S. Mandal, Nanoscale,16, 3583-3590 2024.

257. Functionality Modulation Towards Thianthrene-based Metal-Free Electrocatalysts for Water Splitting, A. Sadhukhan, A. Karmakar, K. Koner, S. Karak, R. K. Sharma, A. Roy, P. Sen, K. K. Dey, V. Mahalingam, Biswarup Pathak,S. Kundu, R. Banerjee Advanced Materials, 36, 2310938, 2024.

256. Unraveling CO₂ Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Diptendu Roy, Shyama C. Mandal, Amitabha Das and Biswarup Pathak, Chemistry - A European Journal, 30, 6, e202302679, 2024.

255. Insights of the Efficient Hydrogen Evolution Reaction Performance in Bimetallic Au₄Cu₂ Nanoclusters, A. Devi, H. Minhas, L. Sahoo, Rashi, S. Gratious, A. Das, S. Mandal, Biswarup Pathak and A. Patra, Nanoscale, 16, 1758-1769, 2024.

254. Enhancing Spin-Transport Characteristics, Spin-Filtering Efficiency, and Negative Differential Resistance in Exchange-Coupled Dinuclear Co(II) Complexes for Molecular Spintronics Applications, R. K. Tiwari, R. Nabi, R. L. Kumawat, Biswarup Pathak and G. Rajaraman, Inorganic Chemistry, 63, 1, 316-328, 2024.

253. Electrocatalytic N₂ Reduction Activity of Core-Shell Iron Nanoalloy Catalysts - A Density Functional Theory (DFT) Study, Arunendu Das, Sandeep Das and Biswarup Pathak, Physical Chemistry Chemical Physics, 25, 32913-32921 2023.

252. Unlocking the Potential of Dual Ion Batteries: Identifying Polycyclic Aromatic Hydrocarbon Cathodes and Intercalating Salt Combinations through Machine Learning, Sandeep Das, Souvik Manna and Biswarup Pathak, ACS Applied Materials & Interfaces,15, 47, 54520-54529, 2023.

251. Machine Learning Driven Prediction of Band Alignment Types in 2D Hybrid Perovskites, Eti Mahal, Diptendu Roy, Surya S. Manna and Biswarup Pathak, Journal of Materials Chemistry A, 11, 23547-23555, 2023. (This article is part of the themed collection of Celebrating International Womens day 2024: Women in Materials Science)

250. Photoluminescence Properties of Chiral One-dimensional Silver Chalcogenolate Chain, P. Chandrashekar, M. Jena, G. Krishnan, Biswarup Pathak and S. Mandal, Inorganic Chemistry, 62, 49, 20288-20295 2023.

249. Structure and Electrocatalytic Performance of Co-crystallized Ternary Molybdenum Oxo-sulfide Clusters for Efficient Water Splitting , B. Mondal, A. Jana, J. Roy, A. C. Mata, A. S. Nair, A. Mahendranath, S. Roy, Biswarup Pathak*, P. M. Ajayan and T. Pradeep, ACS Materials Letters, 5, 12, 3306-3315, 2023.

248. Deciphering DNA Nucleotide Sequence and their Rotation Dynamics with Interpretable Machine Learning Integrated C₃N Nanopore, Milan K. Jena, Sneha Mittal, Surya S. Manna and Biswarup Pathak, Nanoscale,15, 18080-18092, 2023.

247. Sustainable Organic Photocatalysis for Site-Selective Hydrazo-Coupling of Electron Rich Arenes, Biswajit Das, Sushree R. Sahoo, Amitabha Das, Biswarup Pathak and Debayan Sarkar, Organic Letters, 25, 42, 7733-7738, 2023.

246. Molecular Dynamics-Machine Learning Approaches for the Accurate Predictions of Electrochemical Windows of Ionic Liquids Electrolytes for Dual-Ion Batteries, Surya S. Manna, Souvik Manna and Biswarup Pathak, Journal of Materials Chemistry A,11, 21702-21712, 2023.

245. Artificial Intelligence Aided Recognition and Classification of DNA Nucleotides Using MoS₂ Nanochannel, Sneha Mittal, Souvik Manna, Milan K. Jena and Biswarup Pathak, Digital Discovery, 2, 1589-1600, 2023.

244. Metal-Solvent Interaction Contribution on Voltage for Metal Ion Battery: An Interpretable Machine Learning Approach, Souvik Manna, Surya S. Manna, Sandeep Das and Biswarup Pathak, Electrochimica Acta, 467, 143148, 2023.

243. Quasi-isomeric Anion-templated Silver Nanoclusters: Effect of Bulkiness on Luminescence, S. Mukherjee, P. Chandrashekar, I. Aby, Sneha Mittal, A. Varghese, Biswarup Pathak and S. Mandal, The Journal of Physical Chemistry Letters, 14, 38, 8548-8554, 2023.

242. Artificially Intelligent Nanogap for Rapid DNA Sequencing: A Machine Learning Aided Quantum Tunneling Approach, Milan K. Jena, Diptendu Roy, Sneha Mittal and Biswarup Pathak, ACS Materials Letters, 5, 2488-2498, 2023.

241. Protein Sequencing with Artificial Intelligence: Machine Learning Integrated Phosphorene Nanoslit, Sneha Mittal, Milan K. Jena and Biswarup Pathak, Chemistry - A European Journal, 29, 59, e202301667, 2023.

240. Organic Additive for the Selective C₂-Product Formation on Cu(100): A Density Functional Theory Mechanistic Study, Amitabha Das, Shyama C. Mandal and Biswarup Pathak, Catalysis Science & Technology, 13, 5365-5373, 2023.

239. Lithium Nitrate as Salt Additive for Solid Electrolyte Interphase Formation in Dual-Ion Battery, Sandeep Das and Biswarup Pathak, Batteries & Supercaps, 6, 9, e202300196, 2023.

238. Design of porphyrin-based frameworks for efficient visible light-promoted reduction of CO₂ from dilute gas: Combined experimental and theoretical investigation, R. Das, R. Belgamwar, Surya S. Manna, Biswarup Pathak, V. Polshettiwar and C.M. Nagaraja, Journal of Colloid and Interface Science, 652, 480-489, 2023.

237. Advancing Thermal Management with Machine Learning Potentials on Boron Nitride (BN) and Other Group 13 Nitrides, Harpriya Minhas, Arnab Majumdar and Biswarup Pathak, ACS Applied Energy Materials, 6, 19, 9851-9863, 2023.
|Front Cover Page Article

236. Importance of Four Phonon Interactions in Lattice Thermal Conductivity and Thermoelectrics: A Case Study, Harpriya Minhas, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 6, 13, 7305-7316, 2023.

235. Control Over Products Formation and Thermodynamic Stability of Thiolate-Protected Gold Nanoclusters Through Tuning of Surface Protecting Ligands, M. P. Maman, N. Nahan E. K., Greeshma S., A. Das, A. S. Nair, Biswarup Pathak and S. Mandal, Nanoscale, 15, 13102-13109, 2023.

234. Decoding both DNA and Methylated DNA Using a MXene-Based Nanochannel Device: Supervised Machine Learning Assisted Exploration, Sneha Mittal, Souvik Manna, Milan K. Jena and Biswarup Pathak, ACS Materials Letters, 5, 1570-1580, 2023.

233. Suitable Salt for Solid Electrolyte Interphase Formation in Al anode Dual-Ion Battery, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 6, 11, 6041-6050, 2023.

232. Mechanistic Study of Solvent Mediated ORR/OER for Li-Air Battery Applications, Nishchal Bharadwaj, Sandeep Das, Akhil S. Nair and Biswarup Pathak, The Journal of Physical Chemistry C, 127, 21, 10069-10076, 2023.

231. Screening of Ionic Liquid Based Electrolytes for Al-Dual Ion Batteries: Thermodynamic Cycle and Combined MD-DFT Approaches, Surya S. Manna and Biswarup Pathak, The Journal of Physical Chemistry C, 127, 19, 8913-8924, 2023.

230. Diruthenium catalyst for hydrogen production from aqueous formic acid, Sanjeev Kushwaha, Mahendra K. Awasthi, Amitabha Das, Biswarup Pathak, and Sanjay K. Singh, Inorganic Chemistry, 62, 21, 8080-8092, 2023.

229. Energy Level Alignments between Organic and Inorganic Layers in 2D Layered Perovskites: Conjugation vs Substituent, Eti Mahal, Shyama C. Mandal, Diptendu Roy and Biswarup Pathak, Nanoscale, 15, 7962-7970, 2023. (This article is part of the themed collection of Celebrating International Womens day 2024: Women in Nanoscience)

228. Development of an Artificially Intelligent Nanopore for High-Throughput DNA Sequencing with a Machine-Learning-Aided Quantum-Tunneling Approach, Milan K. Jena, and Biswarup Pathak, Nano Letters, 23, 7, 2511-2521, 2023.
|Front Cover Page Article

227. Luminescent [CO₂@Ag₂₀(SAdm)₁₀(CF₃COO)₁₀(DMA)₂] Nanocluster: Synthetic Strategy and Its Implication Towards White-Light Emission, S. Biswas, A. K. Das, A. Sardar, Surya S. Manna, P. K. Mondal, M. Polentarutti, Biswarup Pathak and S. Mandal, Nanoscale, 15, 8377-8386, 2023.

226. A Luminescent Cu₄ Cluster Film Grown by Electrospray Deposition: A Nitroaromatic Vapour Sensor, A. Jana, B. K. Spoorthi, A. S. Nair, A. Nagar, Biswarup Pathak, T. Basec and T. Pradeep, Nanoscale, 15, 8141-8147, 2023.

225. Silver Nanoparticle-Decorated Defective Zr-based Metal-Organic Framework for Efficient Electrocatalytic Carbon Dioxide Reduction with Ultrahigh Mass Activity, R. K. Aparna, V. Surendran, D. Roy, Biswarup Pathak M. M. Shaijumon, S. Mandal, ACS Applied Energy Materials, 6, 7, 4072-4078, 2023.

224. Importance of Adatom on Pure Iron Catalyst Towards Electrocatalytic N₂ Reduction Reaction, Arunendu Das, Sandeep Das and Biswarup Pathak Chemistry: An Asian Journal, 18, e202300075, 2023.

223. Subsurface Li Monolayer on Cu(111) Surfaces for Upgradation of Ethanol to n-Butanol: A Computational Study, Mohan Tiwari, Shyama C. Mandal, Amitabha Das, Biswarup Pathak, ACS Applied Nano Materials, 6, 9, 7156-7165, 2023.

222. Vertically Aligned Nanoplates of Atomically Precise Co₆S₈ Cluster for Practical Arsenic Sensing, A. Jose, A. Jana, T. Gupte, A. S. Nair, K. Unni, A. Nagar, A. R. Kini, B. K. Spoorthi, S. K. Jana, Biswarup Pathak and T. Pradeep, ACS Materials Letters, 5, 3, 893-899, 2023.

221. Towards Graphene Semi/Hybrid-Nanogap: A New Architecture for Ultrafast DNA Sequencing, Sneha Mittal and Biswarup Pathak, Nanoscale, 15, 757-767, 2023.

220. Single Cu Atom Doping on Au11 Nanocluster: Its Implication towards Selectivity in C-C Coupling Reaction, S. Mukherjee, A. Das, A. K. Das, A. Sheriff, K. Sunny, A. S. Nair, S. Bhandary, R. Bhowal, D. Chopra, Biswarup Pathak, S.Yamazoe and S. Mandal, Chemistry of Materials, 35, 4, 1659-1666 2023.

219. A Step towards Amino Acids Labeled DNA Sequencing: Boosting Transmission Sensitivity of Graphene Nanogap, Sneha Mittal and Biswarup Pathak, ACS Applied Bio Materials, 6, 1, 218-227, 2023.

218. A Route Map of Machine Learning Approaches in Heterogeneous CO₂ Reduction Reaction, Diptendu Roy, Amitabha Das, Souvik Manna and Biswarup Pathak, The Journal of Physical Chemistry C (Perspective | Invited), 127, 2, 871-881, 2023.

217. Role of Fluxionality and Metastable Isomers in the ORR Activity: A Case Study, Rahul Kumar Sharma, Akhil S. Nair, Nishchal Bharadwaj, Diptendu Roy and Biswarup Pathak, The Journal of Physical Chemistry C, 127, 1, 217-228, 2023.
|Selected in the Special issue of Early-Career and Emerging Researchers in Physical Chemistry

216. Ga and Zn Atom Doped CuAl₂O₄(111) Surface Catalysed CO₂ Conversion to Dimethyl Ether (DME): Importance of Acidic Site, Amitabha Das, Shyama C. Mandal, Sandeep das and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 51, 21628-21637, 2022.

215. Machine Learning Aided Interpretable Approach for Single Nucleotide based DNA Sequencing using a Model Nanopore, Milan K. Jena, Diptendu Roy and Biswarup Pathak, The Journal of Physical Chemistry Letters, 13, 50, 11818-11830, 2022.
|Front Cover Page Article

214. Machine Learning Prediction of Transmission Function for Protein Sequencing with Graphene Nanoslit, Sneha Mittal, Souvik Manna, and Biswarup Pathak, ACS Applied Materials & Interfaces, 14, 46, 51645-51655, 2022.

213. Role of Morphology of Platinum Based Nanoclusters in ORR/OER Activity for Non-Aqueous Li-air Battery Applications, Nishchal Bharadwaj Sandeep Das, and Biswarup Pathak, ACS Applied Energy Materials, 5, 10, 12561-12570, 2022.

212. Role of Additives in Solid Electrolyte Interphase Formation in Al anode Dual-Ion Battery, Sandeep Das, Surya S. Manna and Biswarup Pathak, ACS Applied Energy Materials, 5, 11, 13398-13409, 2022.
|Front Cover Page Article

211. Template-Assisted Alloying of Atom-Precise Silver Nanocluster: A New Approach to Generate Cluster Functionality, Sourav Biswas, Anish Kumar Das, Surya S. Manna, Biswarup Pathak,Sukhendu Mandal Chemical Science, 13, 11394-11404, 2022.

210. Recent Advancements in Devising Computational Strategies for Dual-ion Batteries, Sandeep Das, Surya S. Manna and Biswarup Pathak, ChemSusChem (Review | Invited), 16, e202201405, 2022.

209. Identification of DNA Nucleotides by Conductance and Tunnelling Current Variation through Borophene Nanogap, Milan Kumar Jena and Biswarup Pathak, Physical Chemistry Chemical Physics, 24, 21427-21439, 2022.

208. Capacity prediction of K-ion batteries: A machine learning based approach for high throughput screening of electrode materials, Souvik Manna, Diptendu Roy, Sandeep Das and Biswarup Pathak, Materials Advances, 3, 7833-7845, 2022. (This article is part of the themed collection of Machine Learning and Artificial Intelligence: A cross-journal collection)

207. Ultralow Thermal Conductivity and High Thermoelectric Performance of γ-GeSe: Effects of Dimensionality and Thickness, Harpriya Minhas, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 5, 8, 9914-9928, 2022.

206. Density Functional Theory Studies of Earth-Abundant Late Transition Metals Substituted Surface+Subsurface Iron Alloys for Selective Electrocatalytic N₂ Reduction, Arunendu Das and Biswarup Pathak, ACS Applied Nano Materials, 2022. 5, 8, 11648-11655.

205. Developments of the Heterogeneous and Homogeneous CO₂ Hydrogenation to Value-added C₂₊-Based Hydrocarbons and Oxygenated Products, Shyama C. Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair and Biswarup Pathak, Coordination Chemistry Reviews, 417, 214737, 2022.

204. Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts using Supervised Machine Learning, Neeraj K. Pandit, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, The Journal of Physical Chemistry Letters, 13, 7583-7593, 2022.
|Front Cover Page Article

203. Amplifying Quantum-Tunneling Current Sensitivity through Labeling Nucleotides using Graphene Nanogap Electrodes, Sneha Mittal, Milan Kumar Jena and Biswarup Pathak, ACS Applied Nano Materials, 5, 7, 9356-9366, 2022.

202. Strategic Design of Mg-Centered Porphyrin MOF for Efficient Visible Light-Promoted Fixation of CO₂ at Ambient Conditions: Combined Experimental and Theoretical Investigation, Rajesh Das, Surya S. Manna Biswarup Pathak and C. M. Nagaraja, ACS Applied Materials & Interfaces, 14, 29, 33285-33296, 2022.

201. Machine/ Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO₂ Reduction to Methanol, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, The Journal of Physical Chemistry Letters, 13, 25, 5991-6002, 2022.

200. Atomically Precise Silver Nanocluster for Artificial Light-Harvesting System Through Supramolecular Functionalization, Anish Kumar Das, Sourav Biswas, Surya Sekhar Manna, Biswarup Pathak and Sukhendu Mandal Chemical Science, 13, 8355-8364 2022.

199. Conductance and Tunnelling Current Characteristics for Individual Identification of Synthetic Nucleic Acids with Graphene Device, Rameshwar L. Kumawat, and Biswarup Pathak, Physical Chemistry Chemical Physics, 24, 15756-15766 2022.

198. Bronsted-acid Functionalized Ionic Co(II)-framework: A Tailored Vessel for Electrocatalytic Oxygen Evolution and Size-exclusive Optical Speciation of Biothiols, R. Goswami, K. Karthick, Sandeep Das, S. Rajput, N. Seal, Biswarup Pathak, S. Kundu, and S. Neogi ACS Applied Materials & Interfaces, 14, 26, 29773-29787 2022.

197. [Cu₁₈H₃(S-Adm)₁₂(PPh₃)₄C_l2]: Fusion of Platonic and Johnson Solids Through Cu(0) Center and Its Photophysical Properties, A K Das, S Biswas, V S. Wani, Akhil S. Nair, Biswarup Pathak and Sukhendu Mandal, Chemical Science, 13, 7616-7625 2022.

196. Band Edge Engineering of 2D Perovskite Structures Through Spacer Cation Engineering for Solar Cell Applications, Eti Mahal, Shyama C. Mandal and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 23, 9937-9947, 2022.

195. Pyrrolidinium Based Organic Cation (BMP) Intercalated Organic (Coronene) Anode for High Voltage Dual-Ion Batteries: A Comparative Study with Graphite, Surya S. Manna and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 22, 9264-9274, 2022.
|Front Cover Page Article

194. Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Hybrid Solvation Model Based Case Study of Oxygen Reduction Reaction, Akhil S.Nair and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 14, 6171-6188, 2022.

193. Size-Dependent Effects in Fullerene Based Catalysts for Non-aqueous Li-air Battery Applications, Nishchal Bharadwaj, Akhil S.Nair, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 5, 3, 3380-3391, 2022.
|Front Cover Page Article

192. Mechanistic Exploration of CO₂ Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Amitabha Das, Shyama C. Mandal, Biswarup Pathak, Physical Chemistry Chemical Physics, 24, 8387-8397, 2022.

191. Strong Anisotropy and Band Gap Engineering with Mechanical Strains in Two-Dimensional Orthorhombic Diboron Dinitride (O-B₂N₂), Rameshwar L. Kumawat , Biswarup Pathak, Applied Surface Science, 586, 152850, 2022.

190. Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble Based Analysis, Akhil S. Nair, A. Anoop, R. Ahuja, and Biswarup Pathak, Journal of Physical Chemistry A, 126, 8, 1345-1359, 2022.

189. Graphene Nanoslit Device for Protein Sequencing: Ab-Initio Quantum Transport Study, Sneha Mittal Rameshwar L. Kumawat, Milan K. Jena and Biswarup Pathak, ACS Applied Nano Materials,5, 2, 2715-2727, 2022.

188. Identifying Single-Stranded DNA by Tuning the Graphene Nanogap Size: An Ionic Current Approach, Rameshwar L. Kumawat and Biswarup Pathak, Journal of Physical Chemistry B, 126, 6, 1178-1187, 2022.

187. Understanding the Role of Spacer Cation in 2D Layered Halide Perovskites to Achieve Stable Perovskite Solar Cell, Eti Mahal, Shyama C. Mandal, and Biswarup Pathak, Materials Advances, 3, 2464-2474, 2022. (This article is part of the themed collection of Celebrating Materials Science in India)

186. Computational Screening of First-Row Transition-Metal Based Alloy Catalysts-Ligand Induced N₂ Reduction Reaction Selectivity, Arunendu Das, Shyama C. Mandal, Akhil S. Nair, and Biswarup Pathak, ACS Physical Chemistry Au, 2, 2, 125-135, 2022. | Front Cover Page Article

185. Discriminative Detection of Aliphatic, Electron-Rich and Electron-Deficient Aromatic Volatile Organic Contaminants Using Conjugated Polymeric Fluorescent Nanoaggregates with Aggregation Induced Emission Characteristics, A. Panigrahi, Shyama C. Mandal, Biswarup Pathak, Tridib K. Sharma Macromolecular Chemistry and Physics, 223, 4, 2022.

184. Machine Learning Driven High Throughput Screening of Alloy-based Catalysts for Selective CO₂ Hydrogenation to Methanol, Diptendu Roy, Shyama C. Mandal, and Biswarup Pathak, ACS Applied Materials & Interfaces, 13, 47, 56151-56163, 2021.

183. First-Principles Density Functional Theory Study on Graphene and Borophene Nanopores for Individual Identification of DNA Nucleotides, Milan K. Jena, Rameshwar L. Kumawat, and Biswarup Pathak, ACS Applied Nano Materials, 12, 13573-13586, 2021.

182. Role of Ligand on Photophysical Properties of Nanoclusters with fcc Kernel: A Case Study of Ag₁₄(SC₆H₄X)₁₂(PPh₃)₈ (X = F, Cl, Br), A. K. Das, R. Mekkat, S. Maity, Akhil S. Nair, S. Bhandary, R. Bhowal, A. Patra, Biswarup Pathak, D. Chopra and S. Mandal, Inorganic Chemistry, 24, 19270-19277, 2021.

181. Density Functional Theory Calculations on Electrocatalytic CO₂ Hydrogenation to C₂-Based Products over Cu(100) Nanocube, Shyama C. Mandal, and Biswarup Pathak, ACS Applied Nano Materials, 4, 11, 11907-11919, 2021.

180. Switchable Photon and Phonon Emission Properties of Atomically Precise Ag₁₄ Core-based Two-Dimensional Silver Cluster-Assembled Material, A. K. Das, S. Biswas, A Thomas, S Paul, Akhil S. Nair, Biswarup Pathak, M. Suheshkumar Singh, S Mandal, Materials Chemistry Frontiers, 5, 8380-8386, 2021.

179. Gold Deassembly: From Au₄₄(SPh-^tBu)₂₈ to Au₃₆(SPh-^tBu)24 Nanocluster through Dynamic Surface Structure Reconstruction, Saniya Gratious, Akhil S. Nair, Sayani Mukherjee, Neha Kachappilly, Biswarup Pathak and Sukhendu Mandal, The Journal of Physical Chemistry Letters, 12, 45, 10987-10993, 2021.

178. Solvent-Dependent Photophysical Properties of a Semiconducting One-Dimensional Silver Cluster-Assembled Material, A K Das, S Biswas, Surya Sekhar Manna, Biswarup Pathak and S Mandal, Inorganic Chemistry, 60, 23, 18234-18241, 2021.

177. Dimensional-Dependent Effects in Platinum Core-Shell-Based Catalysts for Fuel Cell Applications, Nishchal Bharadwaj, Akhil.S. Nair and Biswarup Pathak, ACS Applied Nano Materials, 9, 9697-9708, 2021.

175. Intertwined nontrivial band topology and giant Rashba spin splitting, Chiranjit Mondal, Chanchal K. Barman, Aftab Alam and Biswarup Pathak, Physical Review B, 104, 085113, 2021.

174. Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study, Akhil S. Nair, Anakuthil Anoop, Rajeev Ahuja and Biswarup Pathak, Journal of Computational Chemistry, 42, 1944-1958, 2021.

173. Organic Cation (DMPI) Intercalated Graphite Anode for High Voltage Next Generation Dual-Ion Battery, Surya Sekhar Manna, Sandeep Das, Arunendu Das and Biswarup Pathak, Materials Advances, 2, 5213-5223, 2021.

172. High-Performance Water Harvester Framework for Triphasic and Synchronous Detection of Assorted Organotoxins with Site-Memory-Reliant Security Encryption via pH-Triggered Fluoroswitching, Ranadip Goswami, Sandeep Das, Nilanjan Seal, Biswarup Pathak*, and Subhadip Neogi*, ACS Applied Materials & Interfaces, 13, 29, 34012-34026, 2021.

171. Identifying the preferential pathways of CO₂ capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study, Shyama Charan Mandal and Biswarup Pathak, Dalton Transactions, 50, 9598-9609, 2021.

170. Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction, Arunendu Das, Akhil S. Nair, Shyama Charan Mandal, and Biswarup Pathak, ACS Applied Nano Materials, 4, 8, 7758-7770, 2021. |Front Cover Page Article

169. Synthesis of 1-Indolyl-3,5,8-Substituted ɣ-Carbolines: One Pot Metal-Solvent Free Protocol and Biological Evaluation, P. Dudhe, M. A. Krishnan, K. Yadav, Diptendu Roy, K. Venkatasubbaiah, Biswarup Pathak and C. Venkatesh, Beilstein Journal of Organic Chemistry, 17, 1453-1463 2021.

168. Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping, V. Shukla, Rameshwar L. Kumawat, N. K. Jena, Biswarup Pathak, R. Ahuja, ACS Applied Electronic Materials, 3, 733-742, 2021.

167. Identifying DNA Nucleotides via Transverse Electronic Transport in Atomically Thin Topologically Defected Graphene Electrodes, Rameshwar Kumawat, Biswarup Pathak, ACS Applied Bio materials, 4, 2, 1403-1412, 2021.|Front Cover Page Article

166. Computational Strategies to Address the Catalytic Activity of Nanoclusters, Akhil S. Nair, Biswarup Pathak, WIREs Computational Molecular Science , 1508, 1-19, 2021. [Impact Factor: 25.11]

165. Computational Insights into Electrocatalytic CO2 Reduction Facilitated by Mn(I) Half Sandwich-based Catalysts: Role of Substitution and Solvent, Shyama Charan Mandal, Biswarup Pathak, Electrochimica Acta , 366, 137463, 2021.

164. Recent Trends in Electrode and Electrolyte Designing for Aluminium Battery, Sandeep Das, Surya S. Manna,Biswarup Pathak, ACS Omega (Minireview | Invited), 6, 1043-1053, 2021.|Front Cover Page Article

163. Dual-functionalization actuated trimodal attribute in ultra-robust MOF: exceptionally selective capture and effectual fixation of CO₂ with fast-responsive, nanomolar detection of assorted organo-contaminants in water, N. Seal, M. Singh, Sandeep Das, R. Goswami, Biswarup Pathak, Subhadip Neogi, Materials Chemistry Frontiers, 5, 979-994, 2021.

162. Unraveling the Catalytically Preferential Pathway between Direct and Indirect Hydrogenation of CO2 to CH3OH using N-heterocyclic Carbene-based Mn(I) Catalysts: A Theoretical Approach, Amitabha Das, Shyama C. Mandal, Biswarup Pathak, Catalysis Science & Technology, 11, 1375-1385, 2021.

161. Polycyclic Aromatic Hydrocarbons as Prospective Cathodes for Aluminium Organic Batteries, Sandeep Das, Preeti Bhauriyal, Biswarup Pathak, Journal of Physical Chemistry C, 125, 49-57, 2021.

160. Defects Engineering on Ceria and C-C Coupling Reactions Using [Au11(PPh3)7I3] Nanocluster: A Combined Experimental and Theoretical Study, A. Das, S. Mukherjee, R. Sreehari, Akhil Nair, S, Bhandary, D. Chopra, D. Sanyal, Biswarup Pathak, S. Mandal, ACS Nano, 12, 16681-16688, 2020.

159. Individual Identification of Amino Acids on Atomically Thin Hydrogen Boride System using the Electronic Transport Calculations, Rameshwar Kumawat, Milan Jena,Biswarup Pathak, Journal of Physical Chemistry C, 124, 27194-27202, 2020.

158. Superior Anchoring Effect of Cu-Benzenehexathial MOF as Aluminium-Sulfur Battery Cathode Host, Preeti Bhauriyal, Biswarup Pathak, Materials Advances , 1, 3572-3581, 2020.

157. Synergistic Effect of Bridging Thiolate and Hub Atoms for the Aro-maticity Driven Symmetry Breaking in Atom Precise Gold Nanocluster, M. P. Maman,$ Akhil S. Nair,$ A. Mohammad, Biswarup Pathak*, S. Mandal,* Journal of Physical Chemistry Letters, 11, 10052-10059, 2020. [$Authors contributed equally]

156. Extended Topological Line Defects in Graphene for Individual Identification of DNA Nucleobases, Rameshwar L. Kumawat, Biswarup Pathak*, Materials Advances, 1, 2908-2916, 2020.

155. Symmetry Protection and Giant Fermi Arcs from Multifold Fermions in Binary, Ternary, and Quaternary Compounds, C. K. Barman,$ Chiranjit Mondal,$ S. Pujari, Biswarup Pathak*, A. Alam,* Physical Review B, 102, 155147, 2020.[$Authors contributed equally]

154. BCN Monolayer for High Capacity Al based Dual-Ion Batteries, Hariom Saini, Sandeep Das, Biswarup Pathak, Materials Advances, 1, 2418-2425, 2020.

153. Au-Seeded Ag-Nanorod Networks for Electrocatalytic Sensing, Sandip Kumar De, Sourabh Kumar, S. Ray, S. Mondal, A. Roy, G. Bhattacharjee, A. Nandy, A. Roy, Biswarup Pathak*, D. Senapati,* ACS Applied Nano Materials, 10, 9969-9983, 2020.

152. Elucidating Mechanistic Origin of Catalytic Activity of Fe(111) Surface and Nanocluster Towards Electrochemical Nitrogen Reduction Reaction, Arunendu Das, Akhil S. Nair, Biswarup Pathak, Journal of Physical Chemistry C, 124, 20193-20202, 2020.

151. Computational Insights into Selective CO2 Hydrogenation to CH3OH Catalysed by ZnO Based Nanocages, Shyama C. Mandal, Biswarup Pathak, Materials Advances, 1, 2300-2309, 2020.

150. Symmetry Driven Topological Phases in XAgBi (X=Ba,Sr): An ab-initio Hhybrid Functional Calculation, Chanchal KBarman,$ Chiranjit Mondal,$ Biswarup Pathak*, A. Alam* Physical Review Materials, 4, 084201, 2020.[$Authors contributed equally]

149. Functionalized Carbon Nanotube Electrodes for Controlled DNA Sequencing, Rameshwar L Kumawat, Biswarup Pathak, Nanoscale Advances, 2, 4041-4050, 2020.

148. Identifying the Suitable Ionic Liquid Electrolytes in Al Dual-Ion Batteries: Role of Electrochemical Window, Conductivity and Voltage, Surya S. Manna, Preeti Bhauriyal, Biswarup Pathak, Materials Advances, 1, 1354-1363, 2020.

147. Porphyrin Nanoribbon Based Spin Filtering Device, Gargee Bhattacharyya, Rameshwar L Kumawat, Biswarup Pathak, Physical Chemistry Chemical Physics, 22, 16368-16377, 2020.

146. Theoretical Insights into the Charge and Discharge Processes in Aluminium-Sulfur Batteries, Preeti Bhauriyal, Sandeep Das, Biswarup Pathak, Journal of Physical Chemistry C, 124, 11317-11324, 2020.

145. Unravelling Single Atom Electrocatalytic Activity of Transition Metal Doped Phosphorene, Akhil S. Nair, R. Ahuja, Biswarup Pathak, Nanoscale Advances, 2, 2410-2421, 2020. (This article is part of the themed collection of Hot Article)

144. Electronic Transport through DNA Nucleotides in a BC3 Nanogap for Rapid DNA Sequencing, Rameshwar L Kumawat Priyanka Garg, Gargee Bhattacharyya, Biswarup Pathak, ACS Applied Electronic Materials, 2, 1218-1225, 2020.

143. Theoretical Insights into Solid Electrolyte Interphase (SEI) Formation in Al Anode Dual-Ion Battery, Sandeep Das, Preeti Bhauriyal, Biswarup Pathak, Journal of Physical Chemistry C, 124, 7634-7643, 2020.

142. Unusual demetalation of iron from [2]ferrocenophane skeleton of dinuclear ferracycle carbonyl complex, R.S., M.T., A.S., B. Pathak,M.M.S., PM, Applied Organometallic Chemistry, 34, 4, 2020.

141. Prospects of Black Phosphorus Nanoribbon for Explosive Sensing: A Computational Approach, Rameshwar L. Kumawat, Biswarup Pathak, Applied Surface Science, 529, 147094, 2020.

140. Unique Dirac and Triple Point Fermiology in Simple Transition Metals and their Binary Alloys, Chiranjit Mondal,$ C. K. Barman,$ S. Sarkar, S. R. Barman, A. Alam,* Biswarup Pathak*, Physical Review B, 101, 155108, 2020.[$Authors contributed equally]

139. Size Evolution Dynamics of Gold Nanoclusters at an Atom-Precision Level: Ligand Exchange, Growth Mechanism, Electrochemical, and Photophysical Properties, M. P. Maman,$ Akhil S. Nair,$ H. Cheraparambil, Biswarup Pathak*, S. Mandal*, Journal of Physical Chemistry Letters, 11, 1781-1788, 2020.[$Authors contributed equally]

138. First Principles Investigation on Applicability of Ruthenium as a Potential ORR Catalyst, Surajit Nandi, Akhil S. Nair, Biswarup Pathak, Journal of Chemical Sciences, 132, 2, 2020.

137. Temperature-induced crystallinity and vibrational properties in samarium orthovanadate, Emin Varghese, Sourabh Kumar, Biswarup Pathak, S. Sen, Physical Review B, 101, 174112, 2020.

136. Serendipitous base catalysed condensation-heteroannulation of iminoesters: a regioselective route to the synthesis of 4,6-disubstituted 5-azaindoles, P. Dudhe, K. Venkatasubbaiah, Biswarup Pathak, Chelvam Venkatesh, Organic & Biomolecular Chemistry, 18, 1582-1587, 2020.

135. Novel BCN-Phosphorene Bilayer: Dependence of Carbon Doping on Band Offsets for Potential Photovoltaic Applications, L. Ngamwongwan, P. Moontragoon, W. Jarernboon, Chiranjit Mondal, Biswarup Pathak, T. Kaewmaraya, Applied Surface Sicence, 504, 144327, 2020.

134. Type-II Dirac States in Full Heusler Compounds XInPd2 (X = Ti, Zr, and Hf), Chiranjit Mondal,$ C. K. Barman,$ Biswarup Pathak*, A. Alam,* Physical Review B, 100, 245151, 2019.[$Authors contributed equally]

133. Zone-Specific Crystallization and a Porosity-Directed Scaling Marker for the Catalytic Efficacy of Au-Ag Alloy Nanoparticles, S. K. De, S. Mondal, A. Roy, Sourabh Kumar, M. Mukherjee, S. D. Chakraborty, P. Sen, Biswarup Pathak, B. Satpati, M. Mukhopadhyay, D. Senapati, ACS Applied Nano Materials, 2, 7669-7685, 2019.

132. Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory, Shyama Charan Mandal, Kuber Singh Rawat, Priyanka Garg, Biswarup Pathak, ACS Applied Nano Materials, 2, 7686-7695, 2019.

131. Recent Advances in Graphene-Like 2D Materials for Spintronics Applications, Indrani Choudhuri, Preeti Bhauriyal, Biswarup Pathak, Chemistry of Materials, 20, 8260-8285, 2019.

130. Computational Insights into Working Mechanism of LiPF6-Graphite Dual-Ion Battery, Sumit Kumar, Preeti Bhauriyal, Biswarup Pathak, Journal of Physical Chemistry C, 123, 23863-23871, 2019.

129. Density Functional Theory Study of Defect Induced Ferromagnetism and Half-Metallicity in CaI2 Based Monolayer for Spintronics Applications, Gargee Bhattacharyya, Priyanka Garg, Preeti Bhauriyal, Biswarup Pathak, ACS Applied Nano Materials, 10, 6152-6161, 2019.(Front Cover Page Article)

128. Individual Identification of DNA Nucleobases on Atomically Thin Black Phosphorene Nanoribbon: vdW Corrected DFT Calculations, Rameshwar Kumawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 22377-22383, 2019.

127. Recent Advancements of Pt-nanostructure Based Electrocatalysts for Oxygen Reduction Reaction, Arup Mahata, Akhil S. Nair, Biswarup Pathak, Catalysis Science and Technology (Minireview), 9, 4835-4863, 2019.

126. Identification of Intermediate Au22(SR)4(SR’)14 Cluster on Ligand Induced Transformation of Au25(SR)18 Nanocluster, A. George, A. Sundar, Akhil S Nair, M. P. Maman, Biswarup Pathak, N. Ramanan, S. Mandal, Journal of Physical Chemistry Letters, 10, 4571-4576, 2019.

125. Chemical Degradation of Mercury Alkyls Mediated by Copper Selenide Nanosheets, A. Chalana, R. Karri, Shyama Charan Mandal, Biswarup Pathak, G. Roy, Chemistry An Asian Journal, 14, 4582-4587, 2019.

124. Antibiotic-Triggered Reversible Luminescence Switching in Amine Grafted Mixed-Linker MOF: Exceptional Turn-On and Ultra-Fast Nanomolar Detection of Sulfadiazine and AMP with Molecular Keypad-Lock Function, R. Goswami, Shyama Charan Mandal, N. Seal, Biswarup Pathak, S. Neogi, Journal of Materials Chemistry A, 7, 19471-19484, 2019. (This article is part of the themed collection of Hot Article)

123. Identification of Non-Carbonaceous Cathodes in Al Batteries: Potential Applicability of Black and Blue Phosphorene Monolayers, Preeti Bhauriyal, Biswarup Pathak, Chemistry An Asian Journal, 14, 2831-2837, 2019.

122. Hexagonal CuCl Monolayer for Water Splitting: A DFT Study, Priyanka Garg, Kuber Singh Rawat, Gargee Bhattacharyya, Sourabh Kumar, Biswarup Pathak, ACS Applied Nano Materials, 2, 4238-4246, 2019.

121. Spin-Polarized Current in Ferromagnetic Half-Metallic Transition Metal Iodide Nanowire, Sourabh Kumar, Rameshwar Kumawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 15717-15723, 2019.

120. Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting, Priyanka Garg, Akhil S Nair, Kuber Singh Rawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 13419-13427, 2019.

119. Ruthenium-Catalyzed C-H Bond Activation/Arylation Accelerated by Biomas-Derived Ligands,Chinky Binnani, Shyama C. Mandal, Biswarup Pathak, S. K. Singh European Journal of Inorganic Chemistry, 23, 2844-2852, 2019.

118. Catalytic Upgrading of Ethanol to n-Butanol using Aliphatic Mn-PNP Complex: Theoretical Insights on Reaction Mechanisms and Product Selectivity, Kuber S. Rawat, Shyama C. Mandal, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Catalysis Science and Technology, 9, 2794-2805, 2019.(This article is part of the themed collection of Hot Article)

117. Broken Symmetry Driven Topological Semimetal to Gapped Phase Transitions in SrAgAs, Chiranjit Mondal,$ C. K. Barman,$ A. Alam, Biswarup Pathak, Physical Review B, 99, 205112, 2019.[$Authors contributed equally]

116. Theoretical Insights into CO2 Hydrogenation to Methanol by Mn-PNP Complex, Shyama C. Mandal, Kuber S. Rawat, Surajit Nandi, Biswarup Pathak, Catalysis Science and Technology, 9, 1867-1878, 2019.

115. Metal-ligand bifunctional based Mn-catalysts for CO2 hydrogenation reaction, Kuber S. Rawat, Priyanka Garg, Preeti Bhauriyal, Biswarup Pathak, Molecular Catalysis,468, 109-116, 2019.

114. Graphene/hBN Heterostructure as High Capacity Cathode with High Voltage for Next Generation Aluminium Batteries, Preeti Bhauriyal, Gargee Bhattacharyya, Kuber Singh Rawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 7, 3959-3967, 2019.

113. A Computational Study on Ligand Assisted vs. Ligand Participated Mechanism for CO2 Hydrogenation: Importance of Bifunctional Ligand Based Catalysts, Shyama C. Mandal, Kuber S. Rawat, Biswarup Pathak, Physical Chemistry Chemical Physics, 21, 3932-3941, 2019.

112. Computational Screening for ORR Activity of 3d Transition Metal Based M@Pt Core-Shell Clusters, Akhil S Nair, Biswarup Pathak, Journal of Physical Chemistry C, 123, 6, 3634-3644, 2019.(Invited Special Issue: Published as part of The Journal of Physical Chemistry virtual special issue "Young Scientists")

111. Quaternary Heusler alloy: An ideal platform to realize triple point fermions, C. K. Barman, Chiranjit Mondal, Biswarup Pathak, A. Alam, Physical Review B 99, 045144, 2019.

110. Electronic Transport through DNA Nucleotides in Atomically Thin Phosphorene Electrodes for Rapid DNA Sequencing, Rameshwar L. Kumawat, Priyanka Garg, Sourabh Kumar, Biswarup Pathak, ACS Applied Materials and Interfaces, 11, 219-225, 2019.

109. Guest-induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent MOF, Ranadip Goswami, Shyama Charan Mandal, Biswarup Pathak, Subhadip Neogi, ACS Applied Materials and Interfaces, 11, 9, 9042-9053, 2019.

108. One Dimensional CdS Nanotube vs CdS Bulk Structure for Photocatalytic Water Splitting: Role of Dimensionality, Priyanka Garg, Preeti Bhauriyal, Arup Mahata, Kuber Singh Rawat, Biswarup Pathak, ChemPhysChem, 20, 383-391, 2019.

107. Enhanced Lewis Acid-Base Adducts in Doped Stanene: Sensing and Photocatalysis, Priyanka Garg, Gargee Bhattacharyya, Preeti Bhauriyal, Biswarup Pathak, Applied Surface Science, 478, 946-958, 2019.

106. A Computational Study of Electrocatalytic CO2 Reduction by Mn(I) Complexes: Role of Bipyridine Substituents, Kuber Singh Rawat, Shyama Charan Mandal, Biswarup Pathak, Electrochimica Acta, 297, 606-612, 2019.

105. Double-Exchange Magnetic Interactions in High-Temperature Ferromagnetic Iron Chalcogenide Monolayer, Sourabh Kumar, Chiranjit Mondal, Biswarup Pathak, ChemPhysChem, 20, 873-880, 2019.

104. Emergence of Topological insulator and Nodal line semi-metal states in XX'Bi (X = Na, K, Rb, Cs; X' = Ca, Sr), Chiranjit Mondal, C. K. Barman, Sourabh Kumar, A. Alam, Biswarup Pathak, Scientific Reports, 9, 527, 2019.

103. Topological Nontrivial Phase in Hexagonal Antiperovskites A3BiB (A=Ba,Sr; B=P,N), C. K. Barman, Chiranjit Mondal, V. Singh, Biswarup Pathak, A. Alam, Physical Review B, 98, 245149, 2018.

102. Zn(II)-nucleobase metal-organic nanofibers and nanoflowers: synthesis and photocatalytic application, B. Sharma, Arup Mahata, S. Mandani, N. Thakur, Biswarup Pathak, T. K. Sharma, New Journal of Chemistry,42, 17983-17990, 2018.

101. Ferromagnetism in Magnesium Chloride Monolayer with an Unusual large Spin-up Gap, Gargee Bhattacharyya, Indrani Choudhuri, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Nanoscale, 10, 22280-22292, 2018.

100. High-energy-density dual-ion battery for stationary storage of electricity using concentrated potassium fluorosulfonylimide, K. Kravchyk, Preeti Bhauriyal, L. Piveteau, C. Guntlin, Biswarup Pathak, Maksym Kovalenko, Nature Communications, 9, 4469, 2018.

99. High Curie Temperature and Half-metallicity in Atomically Thin Main Group Based Boron Phosphide System: Long Range Ferromagnetism, Gargee Bhattacharyya, Indrani Choudhuri, Biswarup Pathak, Physical Chemistry Chemical Physics; 20, 22877-22889, 2018.

98. First-Principles Study of Magnesium Peroxide Nucleation for Mg-Air Battery, Preeti Bhauriyal, Kuber S. Rawat, Gargee Bhattacharyya, Priyanka Garg, Biswarup Pathak, Chemistry An Asian Journal; 13, 3198-3203, 2018.

97. Multi-Layered Platinum Nanotube for Oxygen Reduction in a Fuel Cell Cathode: Origin of Activity and Product Selectivity, Akhil S. Nair, Arup Mahata, Biswarup Pathak, ACS Applied Energy Materials; 1, 3890-3899, 2018.

96. Crystal Defect Induced Facet Dependent Electrocatalytic Activity of 3D Gold Nanoflower towards the Selective Nanomolar (nM) Detection of Ascorbic Acid, S. K. De, S. Mondal, P. Sen, U. Pal, K. S. Rawat, Biswarup Pathak, M. Bardhan, M. Bhattacharya, B. Satpati, A. De, D. Senapati, Nanoscale; 10, 11091-11102, 2018.

95. Electron-Rich Graphite-Like Electrode: Stability vs. Voltage for Al Battery, Preeti Bhauriyal, Priyanka Garg, Mahendra Patel, Biswarup Pathak, Journal of Materials Chemistry A; 6, 10776-10786, 2018.

94. The Significance of Acid-Base Properties in the Key Ligand for CO2 hydrogenation: Role of Amido Ligand, Kuber Singh Rawat, Biswarup Pathak, Journal of Chemical Sciences; 130, 65, 2018.

93. Flexible Proton Responsive Ligand-based Mn(I)-Complexes for CO2 Hydrogenation: A DFT Study, Kuber Singh Rawat, Biswarup Pathak, Physical Chemistry Chemical Physics; 20, 12535-12542, 2018.

92. Topologically Protected Hybrid States in Graphene-Stanene-Graphene Heterojunction,Chiranjit Mondal, Sourabh Kumar, Biswarup Pathak, Journal of Materials Chemistry C; 6, 1920-1925, [JMC Hot Paper] 2018.

91. Graphene-Like Carbon-Nitride Monolayer: A Potential Anode Material for Na and K-Ion Batteries, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; 122, 5, 2481-2489, 2018.

90. Ferromagnetism and Half-Metallicity in a High Band Gap h-BN System, Indrani Choudhuri, Biswarup Pathak, ChemPhysChem; 19, 153-161, 2018.

89. Stanene Based Gas Sensors: Effect of Spin-Orbit Coupling, Priyanka Garg, Indrani Choudhuri, Biswarup Pathak, Physical Chemistry Chemical Physics;19, 31325-31334, 2017.

88. Exploiting Le Chatelier.s Principle for One-Pot Synthesis of Nontoxic HHogGNPs with Sharpest Nanoscopic Features Suitable for Tunable Plasmon Spectroscopy and High Throughput SERS Sensing, M. Bhattacharya, V. Mazov, B. Satpati, S. D. Chakraborti, Sourabh Kumar, Biswarup Pathak, D. V. Kuznetsov, D. Senapati, Chemical Communication; 53, 10402-10405, 2017.

87. Semiconducting Phase in Borophene: Role of Defect & Strain, Gargee Bhattacharyya, Arup Mahata, Indrani Choudhuri, Biswarup Pathak, Journal of Physics D: Applied physics; 50, 405103, 2017.

86. Ferromagnetism and Half-metallicity in Atomically Thin Holey Nitrogenated Graphene Based System, Indrani Choudhuri, Biswarup Pathak, ChemPhysChem; 18, 2336-2346, 2017.

85. Bimetallic Core-Based Cuboctahedral Core-Shell Nanocluster for Hydrogen Peroxide (2e- reduction) over Water (4e- reduction) Formation: Role of Core Metals, Arup Mahata, Biswarup Pathak, Nanoscale; 9, 9537-9547, 2017.

84. Aliphatic Mn-PNP Complexes for CO2 Hydrogenation Reaction: A Base Free Mechanism, Kuber Singh Rawat, Biswarup Pathak, Catalysis Science & Technology; 7, 3234-3242, (Impact Factor:5.287) 2017.

83. A Computational Study of Single-walled Carbon Nanotube Based Ultrafast High Capacity Al Battery, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Chemistry An Asian Journal; 12, 1944-1951, (Impact Factor:4.592) 2017.

82. Hexagonal BC3 Electrode for a High Voltage Al-ion Battery, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; 121, 9748-9756, (Impact Factor:4.449) 2017.

81. Thermochemical and Electrochemical CO2 Reduction on Octahedral Cu Nanocluster: Role of Solvent towards Product Selectivity, Kuber S. Rawat, Arup Mahata, Biswarup Pathak, Journal of Catalysis; 349, 118-127, (Impact Factor:7.354) 2017.

80. Room Temperature Magnetodielectric Effect in LaGa0.7Fe0.3O3+y; Origin and Impact of Excess Oxygen, H. M. Rai, P. Singh, S. Saxena, V. Mishra; M. K. Warshi, R. Kumar; P. Rajput, A. Sagdeo, I. Choudhuri, Biswarup pathak , P. Sagdeo, Inorganic Chemistry; 56, 3809-3819, (Impact Factor:4.820) 2017.

79. The Staging Mechanism of AlCl4 Intercalation in Graphite Electrode for Aluminium-ion Battery, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Physical Chemistry Chemical Physics; 19, 7980-7989, (Impact Factor:4.449) 2017.

78. Free-standing Platinum Monolayer as Efficient and Selective Catalyst for Oxygen Reduction Reaction, Arup Mahata, Priyanka Garg, Kuber Singh Rawat, Preeti Bhauriyal, Biswarup Pathak, Journal of Materials Chemistry A; 5, 5303-5313, (Impact Factor:8.26) 2017.

77. Protection of Endogenous Thiols Against Methylmercury by Benzimidazole-based Thione via Unusual Ligand Exchange Reactions, Banerjee, M.; Karri, R.; Chalana. A.; Das, R.; Rai, R. K.; Rawat, K. S., Biswarup Pathak, Roy, G Chemistry A European Journal; 23, 5696-5707,2017. (Impact Factor: 5.771).

76. Band Gap Opening in Stanene Induced by Patterned B-N Doping, Priyanka Garg, Indrani Choudhuri, Arup Mahata, Biswarup Pathak, Physical Chemistry Chemical Physics; 19, 3660-3669, 2017 (Impact Factor: 4.449).

75. Effect on catecholase activity and interaction with biomolecules of metal complexes containing differently tuned 5-substituted ancillary tetrazolato ligands, Manideepa Saha, Novina Malviya, Mriganka Das, Indrani Choudhury, Shaikh M. Mobin, Biswarup Pathak, Suman Mukhopadhyay, Polyhedron 121, 155-171, (Impact Factor:2.108)2017.

74. Metal-Free Half-Metallicity in a High Energy Phase C-doped gh-C3N4 System: A High Curie Temperature Planar System, Indrani Choudhuri, Gargee Bhattacharyya, Sourabh Kumar, Biswarup Pathak, Journal of Materials Chemistry C; 4, 11530-11539, (Impact Factor: 5.07) 2016.

73. Catalytic Hydrogenation of CO2 by Fe-Complexes Containing Pendant Amines: Role of Water and Base, Kuber Singh Rawat, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; 120, 26652-26662, (Impact Factor: 4.50) 2016.

72. Fe doped LaGaO3: good white light emitters. Preetam Singh, Indrani Choudhuri, Hari Mohan Rai, Vikash Mishra, Rajesh Kumar, Biswarup Pathak , Archna Sagdeocd, P. R. Sagdeo, RSC Advances; 6, 100230-100238, (Impact Factor: 3.289) 2016.

71. Pt3Ti (Ti19@Pt60) Based Cuboctahedral Core-shell Nanocluster Favours Direct over Indirect Oxygen Reduction Reaction, Arup Mahata, Preeti Bhauriyal, Kuber Singh Rawat, Biswarup Pathak, ACS Energy Letters; 1, 797-805, (Impact Factor:) 2016.

70. Cuboctahedral vs. Octahedral Platinum Nanoclusters: Insights into the Shape-dependent Catalytic Activity for Fuel Cell, Arup Mahata, Kuber Singh Rawat, Indrani Choudhuri Biswarup Pathak, Catalysis Science and Technology; 6, 7913-7923, (Impact Factor:5.426) 2016.

69. Atomically Thin Ferromagnetic Half-Metallic Pyrazine-Fused Mn-Porphyrin Sheet: A Slow Spin Relaxation System, Sourabh Kumar, Indrani Choudhuri, Biswarup Pathak, Journal of Materials Chemistry C 4, 9069-9077, (Impact Factor:5.07) 2016.

68. Transition-Metal Embedded gt-C3N3 Monolayers: High-Temperature Ferromagnetism and High Anisotropy, Indrani Choudhuri, Priyanka Garg, Biswarup Pathak, Journal of Materials Chemistry C; 4, 8253 - 8262, (Impact Factor:5.07) 2016.

67. Catalytic Hydrogenation of CO₂ by Manganese Complexes: Role of Pi-Acceptor Ligands, Kuber S. Rawat, Arup Mahata Indrani Choudhuri, Biswarup Pathak, Journal of Physical Chemistry C; 120, 16478-16488, (Impact Factor:4.50) 2016.

66. Single-layered Platinum Nanocage: A Highly Selective and Efficient Catalyst for Fuel Cell, Arup Mahata, Kuber S. Rawat, Indrani Choudhuri, Biswarup Pathak, Journal of Materials Chemistry A; 4, 12756-12767, (Back Cover Page Article) (Impact Factor:8.26) 2016.

65. Transition-Metal Embedded Carbon Nitride Monolayers: High-Temperature Ferromagnetism and Half-Metallicity, Indrani Choudhuri, Sourabh Kumar, Arup Mahata, Kuber Rawat, Biswarup Pathak, Nanoscale; 8, 14117-14126, (Back Cover Page Article) (Impact Factor:7.76)2016.

64. Octahedral Ni-nanocluster (Ni85) for Efficient and Selective Reduction of Nitric Oxide (NO) to Nitrogen (N2), Arup Mahata, Kuber Singh Rawat, Indrani Choudhuri, Biswarup Pathak, Scientific Reports; 6, 25590(1-13), (Impact Factor:5.22)2016.

63. N-Heterocylic Carbene Based Mn-Electrocatalyst for Two Electron CO2 Reduction Over Proton Reduction, Kuber Singh Rawat, Arup Mahata, Indrani Choudhuri, Biswarup Pathak, Journal of Physical Chemistry C; (Impact Factor:4.50)120, 8821-8831, 2016.

62. Hexagonal Planar CdS Monolayer Sheet for Visible Light Photo-Catalysis, Priyanka Garg, Sourabh Kumar, Indrani Choudhuri, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; (Impact Factor:4.50) 120, 7052-7060, 2016.

61. Lewis Acid-Base Adducts for Improving the Selectivity and Sensitivity of Graphene based Gas Sensors, Indrani Choudhuri, Debopriya Sadhukhan, Priyanka Garg, Arup Mahata, Biswarup Pathak, ACS Sensors; 1, 451-459, 2016.(Selected for "Introducing our Authors")

60. Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3, Indrani Choudhuri, Arup Mahata, Kuber Singh Rawat, Biswarup Pathak, Journal of Chemical Sciences; 128, 1651-1662 (Invited Article, Special Issue on Chemical Bonding on the occasion of centenary year of Chemical Bonding of Prof. G. N. Lewis)2016.

59. Troponate-/Aminotroponate Ruthenium-Arene complexes: Synthesis, Structure and Ligand Tuned Mechanistic Pathway for Direct C-H bond Arylation with Arylchlorides in water, A. Dwivedi, C. Binnani, D. Tyagi, Kuber Rawat, P-Z. Li, Y. Zhao, M. Shaikh, Biswarup Pathak, Sanjay K. Singh Inorganic Chemistry 55, 6739-6749, (Impact Factor:4.762)2016.

58. Coordination polymer hydrogels through Ag(I)-mediated spontaneous self-assembly of unsubstituted nucleobases and their antimicrobial activity, B. Sharma, Arup Mahata, S. Mandani, T. K. Sarma, Biswarup Pathak, RSC Advances; (Impact Factor:3.289) 6, 62968-62973, 2016.

57. Access to highly active Ni-Pd bimetallic nanoparticle catalysts for C-C coupling reactions, Rohit K. Rai, Kavita Gupta, Deepika Tyagi, Arup Mahata, Silke Behrens, Xinchun Yang, Qiang Xu, Biswarup Pathak, Sanjay K. Singh Catalysis Science and Technol.6, 5567-5579, (Impact Factor:5.426)2016.

56.Copper complexes with flexible piperazinyl arm: nuclearity driven catecholase activity and interactions with biomolecules, Mriganka Das, Poulami Mandal, Novina Malviya, Indrani Choudhuri, Maria Adilia Januario Charmier,Susana Morgado, Shaikh M Mobin, Biswarup Pathak, Suman Mukhopadhyay, Journal of Coordination Chemistry; 69, 3619-3637, (Impact Factor:)2016.

55. Kinetics Behind a Strategy for Modulation of Sustainable Benzoxazines: Experimental Study and Its Theoretical Verification, Swapnil Shukla, Manorama Tripathi, Arup Mahata, Biswarup Pathak, Bimlesh Lochab Macromol. Chem. Phys.; (Cover Page Article, Impact Factor:2.616) 217, 1342-1353, 2016.

54. First Principles Design of Li Functionalized Hydrogenated h-BN Nanosheet For Hydrogen Storage, Paramita Banarjee, Biswarup Pathak, R. Ahuja, G. P. Das International Journal of Hydrogen Energy; Impact Factor:3.313 41, 14437-14446, 2016.

53. B-N@Graphene: Highly Sensitive and Selective Gas Sensor, Indrani Choudhuri, Nandini Patra, Arup Mahata, Rajeev Ahuja, Biswarup Pathak, Journal of Physical Chemistry C; Impact Factor: 4.772 , 119, 24827-24836, 2015.

52. Targeted Water Soluble Copper-tetrazolate Complexes:Interactions with Biomolecules and Catecholase like Activities, Manideepa Saha, Mriganka Das, Rajendar Nasani, Indrani Choudhuri, Mobin M Shaikh, Md. Yousufuddi, Hari P. Nayek, Biswarup Pathak, Suman Mukhopadhyay, Dalton Trans.; Impact Factor: 4.197 , 44, 20154-20167, 2015.

51. Cardanol benzoxazines - Interplay of Oxazine Functionality (Mono to Tetra) and Properties, Swapnil Shukla, Arup Mahata, Biswarup Pathak, Bimlesh Lochab, RSC Advances; Impact Factor: 3.84 , 5, 78071-78080, 2015.

50. A Cuboctahedral Platinum (Pt79) Nanocluster Enclosed by Well Defined Facets Favours Di-sigma Adsorption and Improves the Reaction Kinetics for Methanol Fuel Cell. Arup Mahata, Indrani Choudhuri, Biswarup Pathak, Nanoscale; (Back Cover Page Article; Impact Factor: 7.394 ) 7, 13438-13451, 2015.

49. Chemical Detoxification of Organomercurials. M. Banerjee, R. Karri, K. S. Rawat, K. Muthuvel, Biswarup Pathak, G. Roy, Angew. Chem. Int. Ed.(Inside Back Cover Page Article; Impact Factor: 11.261 ), 54, 9323-9327, 2015.

48. Star shaped Ferrocenyl Substituted Triphenylamines. Rajneesh Misra, Ramesh Maragani, Biswarup Pathak, Prabhat Gautam, Mobin M Shaikh, RSC Advances(Impact Factor: 3.84 ), 5, 71046-71051, 2015.

47. Direct vs. Indirect Pathways for Nitrobenzene Reduction over Ni Catalyst Surface: A Density Functional Study. Arup Mahata, Rohit K. Rai, Indrani Choudhuri, Sanjay K. Singh, Biswarup Pathak,* Physical Chemistry Chemical Physics(Impact Factor: 4.198), 16, 26365-26374, 2014.

46. Additives in Protic-Hydridic Hydrogen Storage Compounds: A Molecular Study. Indrani Choudhuri, Arup Mahata Biswarup Pathak*, RSC Advances(Impact Factor: 3.84), 4, 52785-52795, 2014.

45. The Effect of Remote Substitution on Formation of Preferential Isomers of Cobalt(III)-tetrazolate Complexes by Microwave Assisted Cycloaddition. Manideepa Saha, Rajendar Nasani, Mriganka Das, Shaikh M Mobin, Biswarup Pathak, Suman Mukhopadhyay Inorganic Chemistry Frontiers 1, 599-610, 2014.

44. Limiting Nuclearity in Formation of Polynuclear Metal Complexes through [2+3] Cycloaddition:Synthesis and Magnetic Properties of Tri- and Pentanuclear Metal Complexes Generated through Bridging Tetrazolate Moiety. Manideepa Saha, Rajendar Nasani, Mriganka Das, Arup Mahata, Biswarup Pathak, Shaikh M Mobin, Luca M. Carrella, Eva Rentschler, Suman Mukhopadhyay Dalton Trans(Impact Factor: 4.097), 80, 8083-8093, 2014.

43. Room-Temperature Chemoselective Reduction of Nitro Groups Using Non-noble Metal Nanocatalysts in Water. Rohit K. Rai, Arup Mahata, Sushobhan Mukhopadhyay, Sampa Gupta, Pei-Zhou Li, Kim T. Nguyen, Yanli Zhao, Biswarup Pathak , Sanjay K. Singh Inorganic Chemistry(Impact Factor: 4.794), 53, 2904-2909, 2014.

42. Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis. Guo, Zhonglu; Sa, Baisheng; Biswarup Pathak, Zhou, Jian; Ahuja, Rajeev; Sun, Zhimei International Journal of Hydrogen Energy (Impact Factor: 2.93), 39, 2042-2048, 2014.

41. Structural and Electrochemical aspects of Tris(ferrocenyl/phenyl-ethynyl)Phosphine Ligated Chalcogen Bridged Iron Carbonyl Clusters. Pradeep Mathur , Dhirendra Kumar Rai, Radhe Shyam Ji, Biswarup Pathak, Sathyanarayana Boodida and Mobin M Shaikh RSC Advances(Impact Factor: 3.84), 3, 26025-26034, 2013.

40. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations. Tanveer Hussain, Tuhina A Maark, Biswarup Pathak, R. Ahuja AIP Advances(Impact Factor: 1.59 ), 3, 102117(1-8), 2013.

39. Anion Doped NaTaO₃ for Visible Light Photocatalysis. Wang, Baochang; Kanhere, Pushkar; Chen, Zhong; Nisar, Jawad Nisar, Biswarup Pathak, R. Ahuja Journal of Physical Chemistry C(Impact Factor: 4.835)117, 22518-22524, 2013.

38. Cationic-Anionic Mediated Charge Compensation on La2Ti2O7 for Visible Light Photocatalysis. Peng Liu, J. Nisar, Biswarup Pathak, R. Ahuja Physical Chemistry Chemical Physics(Impact Factor: 4.198), 15, 17150-17157, 2013.

37. Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap. J. Prasongkit, A. Grigoriev, Biswarup Pathak, R. Ahuja, and R.H. Scheicher Journal of Physical Chemistry C(Impact Factor: 4.835), 117, 15421-15428, 2013.

36. Anion-Anion Mediated Coupling in Layered Perosvkite La2Ti2O7 for Visible Light Photocatalysis. Peng Liu*, Jawad Nisar, Baisheng Sa, Biswarup Pathak*, R. Ahuja Journal of Physical Chemistry C(Impact Factor: 4.835) 117, 13845-13852 2013.

35. Strain-induced Stabilization of Al Functionalization in Graphene Oxide Nanosheet for Enhanced NH3 Storage. Yunguo Li, Abir De Sarkar, Biswarup Pathak, Rajeev Ahuja Applied Physics Letter,(Impact Factor: 3.794), 102, 243905, 2013.

34. Stereoselective Synthesis of Highly Functionalized Tetrahydrocarbazoles through a Domino Michael-Henry Reaction: an Easy Access of Four Contiguous Chiral Centers. Pradeep Kumar Jaiswal, Soumen Biswas, Shivendra Singh, Biswarup Pathak , Shaikh M. Mobin and Sampak Samanta RSC Advances(Impact Factor: 3.84), 3, 10644, 2013.

33. Formation of (E)-[FcC(PS2(OR)2)=CH(PS2(OR)2)] (R = Me, Et, iPr) in Photolytic Reactions of Ferrocenylacetylene and [(RO)2PS2H] in Hexane/Alcohols: Experimental and DFT study. Pradeep Mathur, Radhe Shyam Ji, Biswarup Pathak, Shaikh M. Mobin Journal of Organometallic Chemistry (Impact Factor: 2.302 ), 748,46, 2013.

32. The Effect of Remote Substitution on Formation of Preferential Geometrical Isomer of cobalt(III)-tetrazolato Complexes Formed via [2+3] Cycloaddition. Manideepa Saha, Rajender Nasani, Shaikh M Mobin, Biswarup Pathak, Suman Mukhopadhyay, Inorganic Chemistry Communications 34, 62-67, 2013.( Impact Factor: 2.062 )

31. Metal-Decorated Graphene Oxide for Ammonia Adsorptions. Yunguo Li, Biswarup Pathak, Jawad Nisar, Zhao Qian and R. Ahuja, Euro Physics Letter103, 28007-280012, 2013.( Impact Factor: 2.269)

30. Energetic and Structural Analysis of N2H4BH3 Inorganic Solid and its Modified Material for Hydrogen Storage. Zhao Qian Biswarup Pathak, Rajeev Ahuja, International Journal of Hydrogen Energy 38,6718-6725, 2013. ( Impact Factor: 2.93)

29. Layered Perovskite Sr₂Ta₂O₇ for Visible Light Photocatalysis: A First Principles Study. Peng Liu*, Jawad Nisar, Rajeev Ahuja, Biswarup Pathak*, Journal of Physical Chemistry C(Impact Factor: 4.835), 117, 5043-5050, 2013.

28. Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications. Xue Jiang, Jawad Nisar, Biswarup Pathak, Jijun Zha, Rajeev Ahuja Journal of Catalysis (Impact Factor: 6.002) 299, 204-213, 2013.

27. C₆₀-Mediated Hydrogen Desorption in Li-N-H Systems. Z. Qian, S. Li, Biswarup Pathak, C. Moyses Araujo, R. Ahuja, Puru Jena Nanotechnology ( Impact Factor: 3.672) 23, 485406 (5 pages), 2012.

26. Semiconducting allotrope of graphene. Jawad Nisar, Xue Jiang, Biswarup Pathak , Jijun Zhao and R. Ahuja, Nanotechnology ,(Impact Factor: 3.672), 23, 385704 (7 pages), 2012.

25. Functionalization of graphane with alkali and alkaline-earth metals: An insulator to metallic transition. T. Hussain, Biswarup Pathak , T. A. Maark, M. Ramzan and R. Ahuja, Euro Physics Letter (Impact Factor: 2.269 ), 99, 47004-47009, 2012.

Publications from Post Doc

24. Electronic Structure, Optical Properties, and Photocatalytic Activities of LaFeO₃-NaTaO₃ Solid Solution. Pushkar Kanhere, Jawad Nisar, Yuxin Tang, Biswarup Pathak, Rajeev Ahuja, Jianwei Zheng, Zhong Chen Journal of Physical Chemistry C(Impact Factor: 4.835), 116, 22767-22773, 2012.

23. Double Functionalized Nanopore Embedded Gold Electrodes for Rapid DNA Sequencing. Biswarup Pathak,* H. Lofas, J. Prasongkit, A. Grigoriev, R. Ahuja, R. H. Scheicher*, Applied Physics Letter(Impact Factor: 3.794), 100, 023701(1-3), 2012. ( Cover Page Article | Selected for Virtual Journal of Nanoscale Science & Technology |** APL's 50th Anniversary Editor's Picks ** )

22. Hole Mediated Coupling on BiNbO₄ for Visible Light Photocatalysis. J. Nisar,* Biswarup Pathak,* B. C. Wang, T. W. Kang, Rajeev Ahuja Physical Chemistry Chemical Physics,(Impact Factor: 4.198), 14, 4891-4897, 2012 .

21. Functionalized Boranes for Hydrogen Storage. Biswarup Pathak, K. Pradhan, T. Hussain, R. Ahuja, P. Jena ChemPhysChem,(Impact Factor: 3.36), 13, 300-304, 2012. ( Selected for ChemPhysChem's ChemViews Magazine Article )

20. Water adsorption on ZnO(10-10): the Role of Intrinsic Defects. T. Kaewmaraya, Biswarup Pathak, C. M. Araujo, A. Rosa, Rajeev Ahuja Europhysics Letter (Impact Factor: 2.269), 97, 17014 (p1-p5), 2012.(Editor's Choice).

19. Band Gap Engineering in BiNbO₄ for Visible-Light Photo-Catalysis. B. C. Wang, J. Nisar, Biswarup Pathak, Rajeev Ahuja Applied Physics Letter,(Impact Factor: 3.794), 100, 182102 (1-5), 2012.

18. Excellent Catalytic Effects of Graphene Nanofibres on Hydrogen Release of Sodium Alanate. Z. Qian, S. M. Hudson, H. Raghubanshi, R. H. Scheicher,Biswarup Pathak, C.Moyses, A.Blomqvist, B. Johansson, O. Srivastava, R. Ahuja Journal of Physical Chemistry C(Impact Factor: 4.835), 116, 10861-10866, 2012.

17. Ca-doped Graphane for Hydrogen Storage. T. Hussain, Biswarup Pathak, M. Ramzan, T. A. Mark, R. Ahuja Applied Physics Letter(Impact Factor: 3.794), 100, 183902-182906, 2012.

16. Oxygen- and Nitrogen Chemisorbed Carbon Nanostructures for Z-scheme Photocatalysis Applications, Z. Qian. Biswarup Pathak, Jawad Nisar, Rajeev Ahuja, Journal of Nanoparticle Research, (Impact Factor: 2.278), 14, 895-901, 2012.

15. Screened Hybrid Density Functional Study on Sr₂Nb₂O₇ for Visible Light Photocatalysis. J. Nisar, B. C. Wang, Biswarup Pathak, Rajeev Ahuja, Applied Physics Letter(Impact Factor: 3.794), 100, 181903-181906, 2012.

14. Hybrid Density Functional Study on SrTiO₃ for visible light Photocatalysis. Peng Liu, J. Nisar, Biswarup Pathak, Rajeev Ahuja, International Journal of Hydrogen Energy,(Impact Factor:2.93), 37, 11611-11617, 2012.

13. Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from first Principles. JariyaneePrasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja, Ralph H. Scheicher, Nano Letters (Impact Factor: 12.94), 11, 1941-1945, 2011.

12.Borane Derivatives: A New Class of Super-, and Hyper-halogens. Biswarup Pathak, Devleena Samanta, Rajeev Ahuja, Puru Jena, ChemPhysChem,(Impact Factor: 3.36), 12, 2423-2428, 2011.

11. Mo- and N-doped BiNbO4 for photocatalysis Applications. J. Nisar, B. C. Wang, Biswarup Pathak, R. Ahuja, Applied Physics Letter(Impact Factor: 3.794), 99, 051909-051911, 2011.

10. Ab initio Study of Lithium Doped Graphane for Hydrogen Storage. T. Hussain, Biswarup Pathak, Tuhina A. Mark, C. M.Araujo,R. H. Scheicher, R. Ahuja, Europhysics Letter(Impact Factor: 2.269), 96, 27013-27016, 2011.

9. Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide (CO) releasing properties. Biswarup Pathak, D. Majumdar, J.Leszczynski, International Journal of Quantum Chemistry (Impact Factor: 1.396), 109, 2263-2272, 2009.

Publications from Ph. D.

8. Sigma bond Prevents Short pi-bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes. Biswarup Pathak, M. Umayal,Eluvathingal D. Jemmis, Practical Aspects of Computational Chemistry: Methods, Concepts and Application Book Chapter, Springer-Link Publisher 7, 165-181, 2010.

7. Anaerobic Photocleavage of DNA in Red Light by Dicopper(II) Complexes of 3,3'-Dithiodipropionic Acidxi. D. Lahiri, T. Bhowmick, Biswarup Pathak,S. Oottikkal, A. K. Patra, S.Ramakumar, A. R Chakravarty, Inorganic Chemistry,(Impact Factor: 4.794), 48, 339-349, 2009.

6. Theoretical Study of the Reaction of B20H16 with MeCN: A Mechanistic Study for the closo/closo to closo/nido Conversion. Shameema Oottikkal, Biswarup Pathak, E. D. Jemmis, Inorganic Chemistry(Impact Factor: 4.794), 47, 4375-4382, 2008.

5. Tandem Si-C and C-H Activation for Decamethylhafnocene and Bis(trimethylsilyl)acetylene: Hafnium's Triumph over Titanium and Zirconium. T. BeIries, V. V. Burlakov, M. A. Bach, P. Arndt, W. Baumann, A. Spannenberg, U. Rosenthal, Biswarup Pathak, E. D. Jemmis, Angew. Chem. Int. Ed.(Impact Factor: 11.336), 46, 6907-6910, 2007.( VIP Article With Cover Page, C & EN News Article).

4. New Insights into the Visible-Light-Induced DNA Cleavage Activity of Dipyridoquinoxaline Complexes of Bivalent 3d-Metal Ions. M. Roy, Biswarup Pathak, A. K. Patra, E. D. Jemmis, M. Nethaji and A. R. Chakravarty, Inorganic Chemistry(Impact Factor: 4.794), 46, 11122-11132, 2007.

3. Reversal of Stability on Metalation of Pentagonal-Bipyramidal (1-MB₆H₇2-, 1-M-2-CB₅H₇1- and 1-M-2,4-C₂B₄H₇) and Icosahedral (1-MB₁₁H₁₂2-, 1-M-2-CB₁₀H₁₂1- and 1-M-2,4-C₂B₉H₁₂) Boranes (M=Al, Ga, In and Tl) : Energetics of Condensation and Relationship to Binuclear Metallocenes. Biswarup Pathak, S. Pandian, N. Hosmane, E. D. Jemmis, Journal of the American Chemical Society,(Impact Factor: 11.444), 128, 10915-10922, 2006.

2. Bond Length and Bond Multiplicity: Sigma-Bond Prevents Short pi-Bonds, E. D. Jemmis, Biswarup Pathak, R. B. King, H. F. Schafer III. Chem. Comm.(Impact Factor: 6.718), 2164-2166, 2006.

1. Condensed Two- and Three-Dimensional Aromatic Systems: A Theoretical Study on the Relative Stabilities of Isomers of CB₁₉H₁₆+, B₂₀H₁₅Cl, and B₂₀H₁₄Cl₂ and Comparison to B₁₂H₁₀Cl₂₂-, C₆H₄Cl₂, C₁₀H₇Cl, and C₁₀H₆Cl₂. E. D. Jemmis, Biswarup Pathak, A. Anoop, Inorganic Chemistry(Impact Factor: 4.794), 44, 7184-7188, 2005.

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