Publications

Stitching Atom‐Precise Ag₆ NCs in Cyclodextrin Metal‐Organic Framework: Chirality Induction and Second Harmonic Generation

Paritosh Mahato; Shulin Li; Sayan Paul; Anakuthil Anoop; Sukhendu Mandal; Ning Feng; Tianyang Xu; Hongguang Li; Mohammad Azam; Zhi Wang; Ting Sun; Xia Xin; Xinzhi Liang; Di Sun.

Small 2026, Article e75958, Advance online publication.

DOI: 10.1002/smll.75958

Pyrrole-Based D-π-A Fluorophores with Acceptor-Dependent Aggregation- Enhanced Emission: Photophysical and Computational Insights

V. V. Indrajith; Sayan Paul; Abhinand Kuniyil; Pearl Augustine; Aravind Madhavan; Bipin Nair; Manoj Parameswaran; Anakuthil Anoop; Prakash R. Chandran; Sobha Vijayan Nair.

Results in Chemistry 2026, 30, Article 103785.

DOI: 10.1016/j.rechem.2026.103785

Physically Informed Population Initialization Improves Bonobo Optimizer Searches for Atomic Cluster Global Minima

Bhrigu Chakraborty; Anakuthil Anoop.

Journal of Computational Chemistry 2026, 47 (23), Article e70484.

DOI: 10.1002/jcc.70484

Enhanced stabilization of furil radical anion in triethanolamine: A spectroscopic and computational study

V. V. Indrajith; A. Abhijith; P. M. Hari Prasad; Zeena S. Pillai; K. Syam Krishnan; Bipin Nair; T. K. Manojkumar; Prakash Chandran R.; Anakuthil Anoop; Sobha Vijayan Nair.

Results in Chemistry 2026, 29, Article 103667.

DOI: 10.1016/j.rechem.2026.103667

Chemical space exploration and molecular design of organic donor–acceptor TADF emitters

Sandip Giri; Moumita Banerjee; Arjun Subhash; Sreedev Rajesh; Sisira Erada Padinjarethil; Anakuthil Anoop.

Journal of Materials Chemistry C 2026, 14 (31), 14236–14248.

DOI: 10.1039/D6TC00707D

Data-driven exploration of synthesizable strained hydrocarbons as high-energy-density candidates for sustainable aviation fuels

Sandip Giri; Subhas Ghosal; Anakuthil Anoop.

Sustainable Energy & Fuels 2026, 10 (13), 3240–3251.

DOI: 10.1039/D6SE00364H

Coupling DNA intercalation with redox catalysis: selective killing mechanism of glioblastoma by daidzin

Shreya Banerjee; Sayan Paul; Ranabir Majumder; Debolina Manna; Saugat Mondal; Dhruba Dhar; Souvik Karmakar; Jayasri das Sarma; Abhijit Das; N. D. Pradeep Singh; Soumen Das; Budhaditya Mukherjee; Anakuthil Anoop; Mahitosh Mandal.

Nucleic Acids Research 2026, 54 (8), Article gkag397.

DOI: 10.1093/nar/gkag397

Cooperative many-body interactions and spectroscopic signatures in (HCN)_n and (HNC)_n clusters up to n = 15

Lazumla T. Sherpa; Maya Khatun; Sunanda Panda; Anakuthil Anoop.

Physical Chemistry Chemical Physics 2026, 28 (3), 2227–2238.

DOI: 10.1039/D5CP03273C

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; K. N. Narayanan Unni; Joshy Joseph.

Chemical Science 2026, 17 (2), 1002–1015.

DOI: 10.1039/D5SC04370K

Computational discovery of high-performance B–Al–Ga nanoclusters for oxygen reduction reaction catalysis

Pratik Sarkar; Maya Khatun; Anakuthil Anoop.

Physical Chemistry Chemical Physics 2025, 27 (46), 25014–25026.

DOI: 10.1039/D5CP03587B

Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework

Sandip Giri; Sayon Satpati; Tarun Roy; Subhas Ghosal; Anakuthil Anoop.

Journal of Computational Chemistry 2025, 46 (25), Article e70236.

DOI: 10.1002/jcc.70236

Bonding and stability in six-atom nanoclusters of boron, aluminum, and gallium

Maya Khatun; Pratik Sarkar; Sunanda Panda; Anakuthil Anoop.

Polyhedron 2025, 281, Article 117703.

DOI: 10.1016/j.poly.2025.117703

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 2025, 64 (15), 3474–3484.

DOI: 10.1021/acs.biochem.5c00175

Exploring the therapeutic potential of Zonisamide derivatives through molecular docking and dynamic studies with GABARAP

Megha P. Nambiar; Anakuthil Anoop; Biju A. R.

Indian Journal of Biochemistry and Biophysics 2025, 62 (7), 786–797.

DOI: 10.56042/ijbb.v62i7.16596

Hydrogen Bond‐Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring α‐Mangostin

Swathy Unnikrishnapillai Saraswathy; Lekshmi Chandranpillai Lalithabai; Sandip Giri; Safa Ayoob; Simimole Haleema; Anakuthil Anoop; Sumalekshmy Sarojiniamma.

European Journal of Organic Chemistry 2025, 28 (21), Article e202401411.

DOI: 10.1002/ejoc.202401411

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; Pan‐Pan Sun; Anakuthil Anoop; Chen‐Ho Tung; Di Sun.

Angewandte Chemie International Edition 2025, 64 (11), Article e202421656.

DOI: 10.1002/anie.202421656

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 2025, 41 (5), 3187–3198.

DOI: 10.1021/acs.langmuir.4c03883

Computational Investigation of Meso‐Substituted, Heavy Atom‐Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies

Moumita Banerjee; Sandip Giri; Anakuthil Anoop.

Chemistry – An Asian Journal 2025, 20 (4), Article e202401325.

DOI: 10.1002/asia.202401325

Boosting Circularly Polarized Luminescent and Decagram-Scale Mechanochemistry Synthesis of Atomically Precise Superstructure from Achiral Silver Cluster and Chiral Cyclodextrin

Tianyang Xu; Sayan Paul; Chengkai Zhang; Mohammad Azam; Bao-Liang Han; Wei-Dan Si; Zhi Wang; Zhi-Yong Gao; Anakuthil Anoop; Chen-Ho Tung; Di Sun.

CCS Chemistry 2025, 7 (2), 519–531.

DOI: 10.31635/ccschem.024.202404301

Asymmetric Total Synthesis of Naturally Occurring (R)-2′-Methoxydihydroartemidin, (R)-(E)-3′-Hydroxyartemidin, and Its Structural Congeners: Method Optimization and Mechanistic Analysis

Swagata Das; Sayan Paul; Kishor Kumar Mandal; Anakuthil Anoop; Samik Nanda.

The Journal of Organic Chemistry 2024, 89 (21), 15764–15776.

DOI: 10.1021/acs.joc.4c01868

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; Balasubramanian Sridhar; Galla V. Karunakar.

Organic Letters 2024, 26 (41), 8680–8685.

DOI: 10.1021/acs.orglett.4c02770

Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and In Vitro Study

Ranabir Majumder; Shreya Banerjee; Sayan Paul; Saugat Mondal; Madhurima Mandal; Priya Ghosh; Debjit Maity; Anakuthil Anoop; N. D. Pradeep Singh; Mahitosh Mandal.

Journal of Chemical Information and Modeling 2024, 64 (14), 5580–5589.

DOI: 10.1021/acs.jcim.4c01104

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.

Physical Chemistry Chemical Physics 2024, 26 (29), 20123–20133.

DOI: 10.1039/D4CP02351J

Two-Photon-Responsive “TICT + AIE” Active Naphthyridine-BF₂ Photoremovable Protecting Group: Application for Specific Staining and Killing of Cancer Cells

Mamata Ojha; Moumita Banerjee; Madhurima Mandal; Tara Singha; Souvik Ray; Prasanta Kumar Datta; Mahitosh Mandal; Anakuthil Anoop; N. D. Pradeep Singh.

ACS Applied Materials & Interfaces 2024, 16 (17), 21486–21497.

DOI: 10.1021/acsami.4c00299

Energetic and Spectroscopic Properties of Astrophysically Relevant MgC₄H Radicals Using High-Level Ab Initio Calculations

Tarun Roy; Sayon Satpati; Aland Sinjari; Anakuthil Anoop; Venkatesan S. Thimmakondu; Subhas Ghosal.

The Journal of Physical Chemistry A 2024, 128 (8), 1466–1476.

DOI: 10.1021/acs.jpca.3c06828

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Moumita Banerjee; Anakuthil Anoop.

Chemistry – A European Journal 2024, 30 (20), Article e202304206.

DOI: 10.1002/chem.202304206

Potential Prebiotic Pathways in Extraterrestrial Atmosphere: A Computational Exploration of HCN and NH₃ Reactions

Sunanda Panda; Anakuthil Anoop.

ACS Earth and Space Chemistry 2024, 8 (2), 348–360.

DOI: 10.1021/acsearthspacechem.3c00321

Repurposing Bial’s Reaction to Engender Donor–Acceptor Stenhouse Adducts: A Computational Investigation

Moumita Banerjee; Prakash R. Chandran; Sobha Vijayan Nair; Anakuthil Anoop.

Journal of Photochemistry and Photobiology A: Chemistry 2024, 449, Article 115408.

DOI: 10.1016/j.jphotochem.2023.115408

Computational Studies on the Tropylium‐Catalyzed Carboxylic Acid O−H Insertion with Diazoesters: The Role of Homoaromaticity**

Anakuthil Anoop; Venkataraman Ganesh.

European Journal of Organic Chemistry 2024, 27 (2), Article e202300658.

DOI: 10.1002/ejoc.202300658

Photochromism and Photomagnetism in 1,4-bis(4,5-diphenyl-imidazolyl)benzene Chromophores: Water-Assisted π-Stacks for the Generation of Stable Free Radicals in the Solid State

Subhajit Saha; Sudipta Khamrui; Rajib Moi; Anakuthil Anoop; Vladimir V. Chernyshev; Debamalya Banerjee; Kumar Biradha.

ACS Applied Optical Materials 2023, 1 (12), 2031–2041.

DOI: 10.1021/acsaom.3c00337

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; Youyong Yuan; N. D. Pradeep Singh.

Chemical Science 2023, 14 (36), 9872–9884.

DOI: 10.1039/D3SC03096B

Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study

Sayon Satpati; Tarun Roy; Anakuthil Anoop; Venkatesan S. Thimmakondu; Subhas Ghosal.

Atoms 2023, 11 (9), Article 115.

DOI: 10.3390/atoms11090115

Exploring the Chemical Space of C₂H₃NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life

Sunanda Panda; Ayusman Chiranjibi; Devesh Awasthi; Subhas Ghosal; Anakuthil Anoop.

ACS Earth and Space Chemistry 2023, 7 (9), 1739–1752.

DOI: 10.1021/acsearthspacechem.3c00113

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.

Physical Chemistry Chemical Physics 2023, 25 (29), 19986–20000.

DOI: 10.1039/D2CP05833B

Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules

Sayon Satpati; Tarun Roy; Sandip Giri; Anakuthil Anoop; Venkatesan S. Thimmakondu; Subhas Ghosal.

Atoms 2023, 11 (6), Article 96.

DOI: 10.3390/atoms11060096

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold–Thiolate Clusters

Maya Khatun; Sayan Paul; Saikat Roy; Subhasis Dey; Anakuthil Anoop.

The Journal of Physical Chemistry A 2023, 127 (10), 2242–2257.

DOI: 10.1021/acs.jpca.2c07561

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.

Journal of Biomolecular Structure and Dynamics 2023, 41 (13), 6394–6412.

DOI: 10.1080/07391102.2022.2107571

Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study

Saikat Roy; Anakuthil Anoop.

The Journal of Physical Chemistry A 2022, 126 (46), 8562–8576.

DOI: 10.1021/acs.jpca.2c03762

Planar pentacoordinate carbon in [XC₇H₂ ]²⁺ (X = Be and Mg) and its derivatives

Pratik Sarkar; Krishnan Thirumoorthy; Anakuthil Anoop; Venkatesan S. Thimmakondu.

Physical Chemistry Chemical Physics 2022, 24 (45), 27606–27611.

DOI: 10.1039/D2CP03299F

Why Are MgC₃H Isomers Missing in the Interstellar Medium?

Sunanda Panda; Devipriya Sivadasan; Nisha Job; Aland Sinjari; Krishnan Thirumoorthy; Anakuthil Anoop; Venkatesan S. Thimmakondu.

The Journal of Physical Chemistry A 2022, 126 (27), 4465–4475.

DOI: 10.1021/acs.jpca.2c02220

CSi_nGe_{4 −n}²⁺ (n = 1–3): prospective systems containing planar tetracoordinate carbon (ptC)

Prasenjit Das; Maya Khatun; Anakuthil Anoop; Pratim Kumar Chattaraj.

Physical Chemistry Chemical Physics 2022, 24 (27), 16701–16711.

DOI: 10.1039/D2CP01494G

Why an integrated approach between search algorithms and chemical intuition is necessary?

Venkatesan S. Thimmakondu; Aland Sinjari; Diego Inostroza; Pothiappan Vairaprakash; Krishnan Thirumoorthy; Saikat Roy; Anakuthil Anoop; William Tiznado.

Physical Chemistry Chemical Physics 2022, 24 (19), 11680–11686.

DOI: 10.1039/D2CP00315E

Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis

Akhil S. Nair; Anakuthil Anoop; Rajeev Ahuja; Biswarup Pathak.

The Journal of Physical Chemistry A 2022, 126 (8), 1345–1359.

DOI: 10.1021/acs.jpca.1c09981

Oxygenolysis of a series of copper(ii)-flavonolate adducts varying the electronic factors on supporting ligands as a mimic of quercetin 2,4-dioxygenase-like activity

Nirmalya Podder; Subhasis Dey; Anakuthil Anoop; Sukanta Mandal.

Dalton Transactions 2022, 51 (11), 4338–4353.

DOI: 10.1039/D1DT04151G

Stereochemistry of the Benzylidene γ-Butyrolactone Dictates the Reductive Heck Cyclization Mode in the Asymmetric Synthesis of Aryltetralin Lignans: A Detailed Experimental and Theoretical Study

Biswajit Sen; Saikat Roy; Sujay Garai; Sayan Roy; Anakuthil Anoop; Saumen Hajra.

The Journal of Organic Chemistry 2022, 87 (6), 3910–3921.

DOI: 10.1021/acs.joc.1c02174

Switching photorelease to singlet oxygen generation by oxygen functionalization of phenothiazine photocages

Mamata Ojha; Moumita Banerjee; Souvik Ray; Amit Kumar Singh; Anakuthil Anoop; N. D. Pradeep Singh.

Chemical Communications 2022, 58 (16), 2754–2757.

DOI: 10.1039/D1CC06950K

Effect of ancillary ligand on DNA and protein interaction of the two Zn (II) and Co (III) complexes: experimental and theoretical study

Manik Das; Paola Brandao; Soumya Sundar Mati; Saikat Roy; Anakuthil Anoop; Anjima James; Susmita De; Uttam Kumar Das; Soumik Laha; Jisu Mondal; Bidhan Chandra Samanta; Tithi Maity.

Journal of Biomolecular Structure and Dynamics 2022, 40 (24), 14188–14203.

DOI: 10.1080/07391102.2021.2001377

BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom

Maya Khatun; Saikat Roy; Sandip Giri; Sasanka Sankhar Reddy CH; Anakuthil Anoop; Venkatesan S. Thimmakondu.

Atoms 2021, 9 (4), Article 89.

DOI: 10.3390/atoms9040089

Organomagnesium Crown Ethers and Their Binding Affinities with Li⁺ , Na⁺ , K⁺ , Be²⁺ , Mg²⁺ , and Ca²⁺ Ions – A Theoretical Study

Saikat Roy; Krishnan Thirumoorthy; Uday Kumar Padidela; Pothiappan Vairaprakash; Anakuthil Anoop; Venkatesan S. Thimmakondu.

ChemistrySelect 2021, 6 (33), 8782–8790.

DOI: 10.1002/slct.202102317

Iridium(III)-Catalyzed Intermolecular Mild N-Arylation of Aliphatic Amides Using Quinoid Carbene: A Migratory Insertion-Based Approach

Satabdi Bera; Saikat Roy; Shyam Chand Pal; Anakuthil Anoop; Rajarshi Samanta.

ACS Catalysis 2021, 11 (17), 10847–10854.

DOI: 10.1021/acscatal.1c02653

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; Biswarup Pathak.

Journal of Computational Chemistry 2021, 42 (27), 1944–1958.

DOI: 10.1002/jcc.26725

CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom

Nisha Job; Maya Khatun; Krishnan Thirumoorthy; Sasanka Sankhar Reddy CH; Vijayanand Chandrasekaran; Anakuthil Anoop; Venkatesan S. Thimmakondu.

Atoms 2021, 9 (2), Article 24.

DOI: 10.3390/atoms9020024

Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds

Rahana Ameen; Fasila P. M.; Anakuthil Anoop; Biju A. R.

Journal of Molecular Graphics and Modelling 2021, 105, Article 107863.

DOI: 10.1016/j.jmgm.2021.107863

A Natural Alkaloid, β-Carboline, as a One- and Two-Photon Responsive Fluorescent Photoremovable Protecting Group: Sequential Release of the Same or Different Carboxylic Acids

Antara Sikder; Moumita Banerjee; Tara Singha; Saugat Mondal; Prasanta Kumar Datta; Anakuthil Anoop; N. D. Pradeep Singh.

Organic Letters 2020, 22 (17), 6998–7002.

DOI: 10.1021/acs.orglett.0c02549

Mononuclear Ruthenium-Based Water Oxidation Catalyst Supported by Anionic, Redox-Non-Innocent Ligand: Heterometallic O–O Bond Formation via Radical Coupling Pathway

Animesh Kundu; Suman Kr Dey; Subhasis Dey; Anakuthil Anoop; Sukanta Mandal.

Inorganic Chemistry 2020, 59 (2), 1461–1470.

DOI: 10.1021/acs.inorgchem.9b03258

Significance of Conformational Analysis in the Computational Studies of the Reactions in a Flexible Substrate: Tandem C–C Coupling and C–H Activation Reaction of a Diene

Davuluri Yogeswara Rao; Anakuthil Anoop.

The Journal of Physical Chemistry C 2020, 124 (1), 582–593.

DOI: 10.1021/acs.jpcc.9b09316

A Global Optimizer for Nanoclusters

Maya Khatun; Rajat Shubhro Majumdar; Anakuthil Anoop.

Frontiers in Chemistry 2019, 7, Article 644.

DOI: 10.3389/fchem.2019.00644

Density Functional Theory study on the formation of the active catalysts in palladium catalysed reaction

Davuluri Yogeswara Rao; Anakuthil Anoop.

Journal of the Indian Chemical Society 2019, 96, 909–919.

Palladium-catalyzed expedient Heck annulations in 1-bromo-1,5-dien-3-ols: Exceptional formation of fused bicycles

Jayanta K. Ray; Raju Singha; Devalina Ray; Paramita Ray; Davuluri Yogeswara Rao; Anakuthil Anoop.

Tetrahedron Letters 2019, 60 (13), 931–935.

DOI: 10.1016/j.tetlet.2019.02.043

How To Achieve High Regioselectivity in Barrier-less Nucleophilic Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical Cyclic Azaenediyne?

Eshani Das; Shyam Basak; Anakuthil Anoop; Santanu Chand; Amit Basak.

The Journal of Organic Chemistry 2019, 84 (5), 2911–2921.

DOI: 10.1021/acs.joc.9b00060

Synthesis and Physicochemical Properties of Ruthenium(II) Complexes Having Pentadentate Scaffolds: Water Oxidation Activity and Deactivation Pathway

Animesh Kundu; Srimoyee Khan; Subhasis Dey; Chiranjit Dutta; Anakuthil Anoop; Sukanta Mandal.

European Journal of Inorganic Chemistry 2019, 2019 (2), 164–177.

DOI: 10.1002/ejic.201801099

Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

Surajit Nandi; Debankur Bhattacharyya; Anakuthil Anoop.

Chemistry – A European Journal 2018, 24 (19), 4885–4894.

DOI: 10.1002/chem.201705492

Experiment and Computational Study on the Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes

Eshani Das; Shyam Basak; Anakuthil Anoop; Amit Basak.

The Journal of Organic Chemistry 2018, 83 (15), 7730–7740.

DOI: 10.1021/acs.joc.8b00624

Bis‐Acetyl Carbazole: A Photoremovable Protecting Group for Sequential Release of Two Different Functional Groups and Its Application in Therapeutic Release

Yarra Venkatesh; Surajit Nandi; Maniklal Shee; Biswajit Saha; Anakuthil Anoop; N. D. Pradeep Singh.

European Journal of Organic Chemistry 2017, 2017 (41), 6121–6130.

DOI: 10.1002/ejoc.201701253

A tabu-search based strategy for modeling molecular aggregates and binary reactions

Surajit Nandi; Suzanne R. McAnanama-Brereton; Mark P. Waller; Anakuthil Anoop.

Computational and Theoretical Chemistry 2017, 1111, 69–81.

DOI: 10.1016/j.comptc.2017.03.040

ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols

Amrita Paul; Rakesh Mengji; Olive Abraham Chandy; Surajit Nandi; Manoranjan Bera; Avijit Jana; Anakuthil Anoop; N. D. Pradeep Singh.

Organic & Biomolecular Chemistry 2017, 15 (40), 8544–8552.

DOI: 10.1039/c7ob02280h

Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studies

Jayanta K. Ray; Sunanda Paul; Paramita Ray; Raju Singha; Davuluri Yogeswara Rao; Surajit Nandi; Anakuthil Anoop.

New Journal of Chemistry 2017, 41 (1), 278–284.

DOI: 10.1039/c6nj02694j

The pyrrole ring η² -hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations

Vikesh Kumar Jha; Ganesan Mani; Yogeswara Rao Davuluri; Anakuthil Anoop.

Dalton Transactions 2017, 46 (6), 1840–1847.

DOI: 10.1039/c6dt04458a

Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

Palamarneri Sivaraman Hariharan; Viki Kumar Prasad; Surajit Nandi; Anakuthil Anoop; Dohyun Moon; Savarimuthu Philip Anthony.

Crystal Growth & Design 2017, 17 (1), 146–155.

DOI: 10.1021/acs.cgd.6b01363

Does the Mechanism of the Garratt–Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines, and Methanes

Saibal Jana; Anakuthil Anoop.

The Journal of Organic Chemistry 2016, 81 (17), 7411–7418.

DOI: 10.1021/acs.joc.6b01053

Complexation Behavior of the Tri- n -butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study

Gopinadhanpillai Gopakumar; Balija Sreenivasulu; Suresh Ammath; Cherukuri Venkata Siva Brahmananda Rao; N. Sivaraman; M. Joseph; Anakuthil Anoop.

The Journal of Physical Chemistry A 2016, 120 (24), 4201–4210.

DOI: 10.1021/acs.jpca.6b02668

A p‐Hydroxyphenacyl–Benzothiazole–Chlorambucil Conjugate as a Real‐Time‐Monitoring Drug‐Delivery System Assisted by Excited‐State Intramolecular Proton Transfer

Shrabani Barman; Sourav K. Mukhopadhyay; Sandipan Biswas; Surajit Nandi; Moumita Gangopadhyay; Satyahari Dey; Anakuthil Anoop; N. D. Pradeep Singh.

Angewandte Chemie 2016, 128 (13), 4266–4270.

DOI: 10.1002/ange.201508901

Viability of aromatic all-pnictogen anions

Subhajit Mandal; Surajit Nandi; Anakuthil Anoop; Pratim Kumar Chattaraj.

Physical Chemistry Chemical Physics 2016, 18 (17), 11738–11745.

DOI: 10.1039/c5cp07236k

Shifting the Reactivity of Bis-propargyl Ethers from Garratt–Braverman Cyclization Mode to 1,5-H Shift Pathway To Yield 3,4-Disubstituted Furans: A Combined Experimental and Computational Study

Joyee Das; Eshani Das; Saibal Jana; Partha Sarathi Addy; Anakuthil Anoop; Amit Basak.

The Journal of Organic Chemistry 2016, 81 (2), 450–457.

DOI: 10.1021/acs.joc.5b02246

Effect of π–π interaction in Bergman cyclisation

Saibal Jana; Anakuthil Anoop.

Physical Chemistry Chemical Physics 2015, 17 (44), 29793–29802.

DOI: 10.1039/c5cp05395a

Cooperativity in bimetallic glutathione complexes

Sadhana Kumbhar; Saibal Jana; Anakuthil Anoop; Mark P. Waller.

Journal of Molecular Graphics and Modelling 2015, 62, 1–10.

DOI: 10.1016/j.jmgm.2015.05.003

A Rationally Designed Thymidine‐Based Self‐Assembled Monolayer on a Gold Electrode for Electroanalytical Applications

Dhrubajyoti Datta; Raj Kumar Bera; Saibal Jana; Bhaskar Manna; Debayan Roy; Anakuthil Anoop; C. Retna Raj; Tanmaya Pathak.

Chemistry – An Asian Journal 2015, 10 (7), 1554–1560.

DOI: 10.1002/asia.201500045

Three-dimensional networks containing rectangular Sr₄ and Ba₄ units: Synthesis, structure, bonding, and potential application for Ne gas separation

Subhajit Mandal; Sudip Pan; Dibakar Deb; Santanab Giri; Soma Duley; Slavko Radenković; David L. Cooper; Patrick Bultinck; Anakuthil Anoop; Manish Bhattacharjee; Pratim K. Chattaraj.

International Journal of Quantum Chemistry 2015, 115 (20), 1501–1510.

DOI: 10.1002/qua.24970

Unique bonding pattern and resulting bond stretch isomerism in Be₃²⁻

Tamal Goswami; Satadal Paul; Subhajit Mandal; Anirban Misra; Anakuthil Anoop; Pratim K. Chattaraj.

International Journal of Quantum Chemistry 2015, 115 (7), 426–433.

DOI: 10.1002/qua.24866

Structure–Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation

Uttam Kumar Das; Subhajit Mandal; Anakuthil Anoop; Manish Bhattacharjee.

The Journal of Organic Chemistry 2014, 79 (21), 9979–9991.

DOI: 10.1021/jo502151z

Asymmetric Garratt–Braverman Cyclization: A Route to Axially Chiral Aryl Naphthalene–Amino Acid Hybrids

Tapobrata Mitra; Saibal Jana; Sharmila Pandey; Prabuddha Bhattacharya; Uttam K. Khamrai; Anakuthil Anoop; Amit Basak.

The Journal of Organic Chemistry 2014, 79 (12), 5608–5616.

DOI: 10.1021/jo500771g

Trienediynes on a 1,3,5-trisubstituted benzene template: a new approach for enhancement of reactivity

Ishita Hatial; Saibal Jana; Shrabani Bisai; Manasmita Das; Ananta Kumar Ghosh; Anakuthil Anoop; Amit Basak.

RSC Advances 2014, 4 (53), 28041–28045.

DOI: 10.1039/c4ra04794j

Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis

Andreas Gansäuer; Peter Karbaum; David Schmauch; Martin Einig; Lili Shi; Anakuthil Anoop; Frank Neese.

Chemistry – An Asian Journal 2014, 9 (8), 2289–2294.

DOI: 10.1002/asia.201402159

Reactivity of conformationally constrained bispropargyl sulfones: complete preference for 6π-electrocyclization process

Debaki Ghosh; Saibal Jana; Arpita Panja; Anakuthil Anoop; Amit Basak.

Tetrahedron 2013, 69 (41), 8724–8730.

DOI: 10.1016/j.tet.2013.07.099

Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

Eliot Boulanger; Anakuthil Anoop; Dana Nachtigallova; Walter Thiel; Mario Barbatti.

Angewandte Chemie 2013, 125 (31), 8158–8161.

DOI: 10.1002/ange.201303246

A coordination-assisted general approach to nickel-based nano metallogels

Santu Dey; Dhrubajyoti Datta; Kaustav Chakraborty; Surajit Nandi; Anakuthil Anoop; Tanmaya Pathak.

RSC Advances 2013, 3 (24), 9163–9166.

DOI: 10.1039/c3ra41178h

Palladium-Catalyzed Intramolecular Oxidative Heck Cyclization and Its Application toward a Synthesis of (±)-β-Cuparenone Derivatives Supported by Computational Studies

Devalina Ray; Yasmin Nasima; Mal K. Sajal; Priyanka Ray; Sharmistha Urinda; Anakuthil Anoop; Jayanta K. Ray.

Synthesis 2013, 45 (9), 1261–1269.

DOI: 10.1055/s-0032-1316884

Synthesis, Photophysical and Photochemical Properties of Photoacid Generators Based on N-Hydroxyanthracene-1,9-dicarboxyimide and Their Application toward Modification of Silicon Surfaces

Mohammed Ikbal; Rakesh Banerjee; Sanghamitra Atta; Dibakar Dhara; Anakuthil Anoop; N. D. Pradeep Singh.

The Journal of Organic Chemistry 2012, 77 (23), 10557–10567.

DOI: 10.1021/jo301367y

A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton–Deuterium Exchange Studies

Tapas Guchhait; Ganesan Mani; Carola Schulzke; Anakuthil Anoop.

Inorganic Chemistry 2012, 51 (21), 11635–11644.

DOI: 10.1021/ic301546v

An interesting competition between 6π-electro- and Garratt–Braverman cyclization in bis-diene-allene sulfones: synergy between experiment and theory

Sayantan Mondal; Amit Basak; Saibal Jana; Anakuthil Anoop.

Tetrahedron 2012, 68 (35), 7202–7210.

DOI: 10.1016/j.tet.2012.06.001

Azido carbonyl compounds as DNA cleaving agents

Nilanjana Chowdhury; Sansa Dutta; S. Karthick; Anakuthil Anoop; Swagata Dasgupta; N. D. Pradeep Singh.

Journal of Photochemistry and Photobiology B: Biology 2012, 115, 25–34.

DOI: 10.1016/j.jphotobiol.2012.06.006

Development of 1‐Hydroxy‐2(1H)‐quinolone‐Based Photoacid Generators and Photoresponsive Polymer Surfaces

Mohammed Ikbal; Rakesh Banerjee; Sanghamitra Atta; Avijit Jana; Dibakar Dhara; Anakuthil Anoop; N. D. Pradeep Singh.

Chemistry – A European Journal 2012, 18 (38), 11968–11975.

DOI: 10.1002/chem.201104065

O-Alkyl-N-acyl-N-phenylhydroxylamines as Photochemical Alkoxy Radical Precursors

Nilanjana Chowdhury; Anakuthil Anoop; N. D. Pradeep Singh.

Synthesis 2012, 44 (11), 1745–1754.

DOI: 10.1055/s-0031-1290824

Enzyme-free colorimetric assay of serum uric acid

Raj Kumar Bera; Anakuthil Anoop; C. Retna Raj.

Chemical Communications 2011, 47 (41), 11498–11500.

DOI: 10.1039/c1cc13349g

Aromaticity in all-metal annular systems: the counter-ion effect

Arindam Chakraborty; Santanab Giri; Soma Duley; Anakuthil Anoop; Patrick Bultinck; Pratim K. Chattaraj.

Physical Chemistry Chemical Physics 2011, 13 (33), 14865–14878.

DOI: 10.1039/c1cp21430f

Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes

Altaf Hussain Pandith; Nasarul Islam; Zeeshan Fatima Syed; Suhail-ul Rehman; Sateesh Bandaru; Anakuthil Anoop.

Chemical Physics Letters 2011, 516 (4-6), 199–203.

DOI: 10.1016/j.cplett.2011.09.074

Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process

Snigdha Roy; Anakuthil Anoop; Kumar Biradha; Amit Basak.

Angewandte Chemie International Edition 2011, 50 (36), 8316–8319.

DOI: 10.1002/anie.201103318

Selectivity in Garratt−Braverman Cyclization: An Experimental and Computational Study

Manasi Maji; Dibyendu Mallick; Sayantan Mondal; Anakuthil Anoop; Subhendu Sekhar Bag; Amit Basak; Eluvathingal D. Jemmis.

Organic Letters 2011, 13 (5), 888–891.

DOI: 10.1021/ol102861j

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

Anakuthil Anoop; Walter Thiel; Frank Neese.

Journal of Chemical Theory and Computation 2010, 6 (10), 3137–3144.

DOI: 10.1021/ct100337m

Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes

Aysel Özbolat‐Schön; Maren Bode; Gregor Schnakenburg; Anakuthil Anoop; Maurice van Gastel; Frank Neese; Rainer Streubel.

Angewandte Chemie International Edition 2010, 49 (38), 6894–6898.

DOI: 10.1002/anie.201002885

Steering the Surprisingly Modular π‐Acceptor Properties of N‐Heterocyclic Carbenes: Implications for Gold Catalysis

Manuel Alcarazo; Timon Stork; Anakuthil Anoop; Walter Thiel; Alois Fürstner.

Angewandte Chemie 2010, 122 (14), 2596–2600.

DOI: 10.1002/ange.200907194

Catalysis via Homolytic Substitutions with C−O and Ti−O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps

Andreas Gansäuer; André Fleckhaus; Manuel Alejandre Lafont; Andreas Okkel; Konstantinos Kotsis; Anakuthil Anoop; Frank Neese.

Journal of the American Chemical Society 2009, 131 (46), 16989–16999.

DOI: 10.1021/ja907817y

Coordination chemistry at carbon

Manuel Alcarazo; Christian W. Lehmann; Anakuthil Anoop; Walter Thiel; Alois Fürstner.

Nature Chemistry 2009, 1 (4), 295–301.

DOI: 10.1038/nchem.248

Structure and Bonding in Neutral and Cationic 14‐Electron Gold Alkyne π Complexes

Susanne Flügge; Anakuthil Anoop; Richard Goddard; Walter Thiel; Alois Fürstner.

Chemistry – A European Journal 2009, 15 (34), 8558–8565.

DOI: 10.1002/chem.200901062

Condensed Two- and Three-Dimensional Aromatic Systems: A Theoretical Study on the Relative Stabilities of Isomers of CB₁₉H₁₆⁺, B₂₀H₁₅Cl, and B₂₀H₁₄Cl₂ and Comparison to B₁₂H₁₀Cl₂^2-, C₆H₄Cl₂, C₁₀H₇Cl, and C₁₀H₆Cl₂

Eluvathingal D. Jemmis; Biswarup Pathak; Anakuthil Anoop.

Inorganic Chemistry 2005, 44 (20), 7184–7188.

DOI: 10.1021/ic050730d

Effect of metal complexation on ring opening of bowl‐shaped hydrocarbons: Theoretical study

Eluvathingal D. Jemmis; Pattiyil Parameswaran; Anakuthil Anoop.

International Journal of Quantum Chemistry 2003, 95 (6), 810–815.

DOI: 10.1002/qua.10606

Face-selectivity in [4+2]-cycloadditions to novel polycyclic benzoquinones. Remarkable stereodirecting effects of a remote cyclopropane ring and an olefinic bond

Goverdhan Mehta; Celine Le Droumaguet; Kabirul Islam; Anakuthil Anoop; Eluvathingal D. Jemmis.

Tetrahedron Letters 2003, 44 (15), 3109–3113.

DOI: 10.1016/s0040-4039(03)00504-5

Nonplanarity at Tri-coordinated Aluminum and Gallium: Cyclic Structures for X₃H_n^m (X = B, Al, Ga)

Gantasala N. Srinivas; Anakuthil Anoop; Eluvathingal D. Jemmis; Tracy P. Hamilton; Koop Lammertsma; Jerzy Leszczynski; Henry F. Schaefer III.

Journal of the American Chemical Society 2003, 125 (52), 16397–16407.

DOI: 10.1021/ja036868h

Control of Stability through Overlap Matching: closo-Carborynes and closo-Silaborynes

Boggavarappu Kiran; Anakuthil Anoop; Eluvathingal D. Jemmis.

Journal of the American Chemical Society 2002, 124 (16), 4402–4407.

DOI: 10.1021/ja016843n