Investigation of the Effect of Zeolite Supports and the Role of W‐Species for One‐Pot Catalytic Conversion of Cellulose to Ethylene Glycol: Theoretical & Experimental Studies von Sreekantan, Sreejith, Pratap Singh, Chandrodai, Krishnamurty, Sailaja, Marimuthu, Banu

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Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study von Paramita Samal, Pragnya, Pratap Singh, Chandrodai, Tiwari, Shivani, Shah, Vaishali, Krishnamurty, Sailaja

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Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization von Nikam, Shrikant B., Pratap Singh, Chandrodai, Krishnamurty, Sailaja, Asha, S.K.

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Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters von Maneri, Asma H, Singh, Chandrodai Pratap, Kumar, Ravi, Maibam, Ashakiran, Krishnamurty, Sailaja

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Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective von Singh, Chandrodai Pratap, Krishnamurty, Sailaja

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Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study von Shivankar, Bhavana R., Singh, Chandrodai Pratap, Krishnamurty, Sailaja

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Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations von Samal, Pragnya Paramita, Singh, Chandrodai Pratap, Krishnamurty, Sailaja

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Metal‐Organic Frameworks for Enhanced Hydrogen Generation from Syngas: A Density Functional Theory Approach von Gopalsamy, Karuppasamy, Singh, Chandrodai Pratap, Krishnamurty, Sailaja, Babarao, Ravichandar

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Facile fabrication of nano silver phosphate on B-doped g-C3N4: An excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction von Sahoo, Mitarani, Babu, Pradeepta, Singh, Chandrodai Pratap, Krishnamurty, Sailaja, Parida, Kulamani

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Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study von Singh, Chandrodai Pratap, Samal, Pragnya Paramita, Krishnamurty, Sailaja

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Active Site Engineering and Theoretical Aspects of “Superhydrophilic” Nanostructure Array Enabling Efficient Overall Water Electrolysis von Barik, Sidharth, Kharabe, Geeta Pandurang, Illathvalappil, Rajith, Singh, Chandrodai Pratap, Kanheerampockil, Fayis, Walko, Priyanka S., Bhat, Suresh K., Devi, R. Nandini, Vinod, C. P, Krishnamurty, Sailaja, Kurungot, Sreekumar

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Shape-Controlled MoO3/MnO x Nanocatalyst for the Selective Synthesis of 2‑Phenylquinoxaline Drug Motifs von Singh, Nittan, Putla, Suresh Babu, Pratap Singh, Chandrodai, Kalbande, Pavan Narayan, Choudhary, Priyanka, Krishnamurty, Sailaja, Krishnan, Venkata, Bhatte, Kushal, Sudarsanam, Putla

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Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si 6 B and Si 5 B Clusters von Maneri, Asma H, Singh, Chandrodai Pratap, Kumar, Ravi, Maibam, Ashakiran, Krishnamurty, Sailaja

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Shape-Controlled MoO 3 /MnO x Nanocatalyst for the Selective Synthesis of 2-Phenylquinoxaline Drug Motifs von Singh, Nittan, Putla, Suresh Babu, Pratap Singh, Chandrodai, Kalbande, Pavan Narayan, Choudhary, Priyanka, Krishnamurty, Sailaja, Krishnan, Venkata, Bhatte, Kushal, Sudarsanam, Putla

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