Publications by authors named "Anakuthil Anoop"

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Exploring the Chemical Space of Noncovalent Molecular Clusters Using Automated Cluster Building Algorithm and Neural Network Potential.
Sandip Giri, Anakuthil Anoop

J Comput Chem· December 2025

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Computational discovery of high-performance B-Al-Ga nanoclusters for oxygen reduction reaction catalysis.
Pratik Sarkar, Maya Khatun, Anakuthil Anoop

Phys Chem Chem Phys· November 2025

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Phenothiazine-based TADF emitters with dual conformations for single-molecule white OLEDs.
Pavithra V Prabhu, Vibhu Darshan, Indira S Divya, Moumita Banerjee, Sunil Varughese, Anakuthil Anoop

Chem Sci· November 2025

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Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework.
Sandip Giri, Sayon Satpati, Tarun Roy, Subhas Ghosal, Anakuthil Anoop

J Comput Chem· September 2025

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Computational Investigation of Cytochrome P450-Catalyzed Oxetane Formation in Taxol Biosynthesis.
Surajit Nandi, Rohan Sharma, Subhajit Mandal, Pankaz K Sharma, Parayil Kumaran Ajikumar, Anakuthil Anoop

Biochemistry· August 2025

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Correction to "Exploring the Conformational Space of Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces".
Arka Prava Sarkar, Rahul Sahu, Sandip Giri, Anakuthil Anoop, Sandeep K Reddy

Langmuir· June 2025

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Lattice Modulation on Singlet-Triplet Splitting of Silver Cluster Boosting Near-Unity Photoluminescence Quantum Yield.
Wei-Dong Tian, Chengkai Zhang, Sayan Paul, Wei-Dan Si, Zhi Wang, Anakuthil Anoop

Angew Chem Int Ed Engl· March 2025

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Computational Investigation of Meso-Substituted, Heavy Atom-Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies.
Moumita Banerjee, Sandip Giri, Anakuthil Anoop

Chem Asian J· February 2025

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Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces.
Arka Prava Sarkar, Rahul Sahu, Sandip Giri, Anakuthil Anoop, Sandeep K Reddy

Langmuir· February 2025

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Asymmetric Total Synthesis of Naturally Occurring ()-2'-Methoxydihydroartemidin, ()-()-3'-Hydroxyartemidin, and Its Structural Congeners: Method Optimization and Mechanistic Analysis.
Swagata Das, Sayan Paul, Kishor Kumar Mandal, Anakuthil Anoop, Samik Nanda

J Org Chem· November 2024

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Rh(III)-Catalyzed Chemoselective [4 + 2] Annulations for the Synthesis of [1,3]Oxazinoindolones: A Combined Experimental and Computational Study.
Perla Bharath Kumar, Chittala Emmaniel Raju, Saikat Roy, Anakuthil Anoop, Rajesh Chandra

Org Lett· October 2024

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Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and Study.
Ranabir Majumder, Shreya Banerjee, Sayan Paul, Saugat Mondal, Madhurima Mandal, Anakuthil Anoop

J Chem Inf Model· July 2024

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Structure of small yttrium monoxide clusters, chemical bonding, and photoionization: threshold photoionization and density functional theory investigations.
Varun Vinayak Deshpande, Vaibhav Chauhan, Debashis Bandyopadhyay, Anakuthil Anoop, Soumen Bhattacharyya

Phys Chem Chem Phys· July 2024

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Two-Photon-Responsive "TICT + AIE" Active Naphthyridine-BF Photoremovable Protecting Group: Application for Specific Staining and Killing of Cancer Cells.
Mamata Ojha, Moumita Banerjee, Madhurima Mandal, Tara Singha, Souvik Ray, Anakuthil Anoop

ACS Appl Mater Interfaces· May 2024

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Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD-DFT Study on Phenothiazine Systems.
Moumita Banerjee, Anakuthil Anoop

Chemistry· April 2024

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Energetic and Spectroscopic Properties of Astrophysically Relevant MgCH Radicals Using High-Level Ab Initio Calculations.
Tarun Roy, Sayon Satpati, Aland Sinjari, Anakuthil Anoop, Venkatesan S Thimmakondu

J Phys Chem A· February 2024

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Interrogating bioinspired ESIPT/PCET-based Ir(iii)-complexes as organelle-targeted phototherapeutics: a redox-catalysis under hypoxia to evoke synergistic ferroptosis/apoptosis.
Maniklal Shee, Dan Zhang, Moumita Banerjee, Samrat Roy, Bipul Pal, Anakuthil Anoop

Chem Sci· September 2023

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Binding energy analysis and molecular dynamic simulation studies of the designed orally active, non-toxic GABARAP modulators.
Megha P Nambiar, N Ashwanikumar, Anakuthil Anoop, A R Biju

J Biomol Struct Dyn· July 2023

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Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies.
Maya Khatun, Pratik Sarkar, Sunanda Panda, Lazumla T Sherpa, Anakuthil Anoop

Phys Chem Chem Phys· July 2023

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Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters.
Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop

J Phys Chem A· March 2023

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Planar pentacoordinate carbon in [XCH] (X = Be and Mg) and its derivatives.
Pratik Sarkar, Krishnan Thirumoorthy, Anakuthil Anoop, Venkatesan S Thimmakondu

Phys Chem Chem Phys· November 2022

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Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study.
Saikat Roy, Anakuthil Anoop

J Phys Chem A· November 2022

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Why Are MgCH Isomers Missing in the Interstellar Medium?
Sunanda Panda, Devipriya Sivadasan, Nisha Job, Aland Sinjari, Krishnan Thirumoorthy, Anakuthil Anoop

J Phys Chem A· July 2022

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CSiGe ( = 1-3): prospective systems containing planar tetracoordinate carbon (ptC).
Prasenjit Das, Maya Khatun, Anakuthil Anoop, Pratim Kumar Chattaraj

Phys Chem Chem Phys· July 2022

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Why an integrated approach between search algorithms and chemical intuition is necessary?
Venkatesan S Thimmakondu, Aland Sinjari, Diego Inostroza, Pothiappan Vairaprakash, Krishnan Thirumoorthy, Anakuthil Anoop

Phys Chem Chem Phys· May 2022

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