Computational Chemistry and Molecular Discovery

Anoop Ayyappan

Professor, Digital University Kerala

I work in computational chemistry and molecular discovery, with interests spanning chemical space exploration, molecular and nanocluster structure prediction, reaction discovery, and methods that connect machine learning with quantum chemistry. My group develops automated, reliable workflows for exploring structures, properties, and reactivity across complex chemical systems.

Research Publications Contact
Anoop Ayyappan, Professor, Digital University Kerala
PhD Admissions

Prospective PhD students

Applications are welcome from candidates with an interest in computational chemistry and machine learning who wish to pursue doctoral research at Digital University Kerala, Thiruvananthapuram, Kerala.

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Research at a glance

Research

Computational methods for structure, reactivity, and molecular discovery.

Automated chemical discoveryChemical space workflows
Structure generation, global optimisation, and systematic exploration of chemical space.
Machine learning with quantum chemistryModel and validation loop
Fast surrogate modelling combined with quantum-chemical validation where accuracy matters.
From clusters to materialsApplication range
Applications spanning nanoclusters, catalysis, and broader molecular and materials discovery.
Reproducible workflowsReliable computation
Transparent, reusable pipelines for exploring structures, properties, and reactivity across complex systems.

We build computational workflows that explore chemical space systematically rather than by ad hoc trial. A typical workflow in the group follows a tight loop: generate candidate structures, optimise globally, learn faster surrogate models, and validate key findings with quantum chemistry.

Publications About
Featured software / methods

PyAR

PyAR supports automated prediction of unknown reactions and geometries of aggregates and atomic clusters. It reflects the group's broader interest in automation-driven exploration of chemical structure and reactivity.

Explore software GitHub profile

Selected Work

A brief preview of recent papers before the full archive.

Selected publications
Browse full publications

Members

Current team

PhD students

Bhrigu Chakraborty
Bhrigu Chakraborty

PhD student, jointly supervised with Prof. P. K. Chattaraj.

Lazumla Sherpa
Lazumla Sherpa

PhD student, jointly supervised with Prof. S. Bandhyopadyay.

Pratik Sarkar
Pratik Sarkar

PhD student, jointly supervised with Prof. Sukanta Mandal.

Sandip Giri
Sandip Giri

PhD student, jointly supervised with Prof. Ganesan Mani.

Arpita Poddar
Arpita Poddar

PhD student, jointly supervised with Prof. P. K. Chattaraj.

Sayan Paul
Sayan Paul

PhD student, jointly supervised with Prof. N. D. Pradeep Singh.

Past members

Former members

PhD
MSc
  • Neeladitya Chowdhuri
  • Divyangna Sharma
  • Sahil Das
  • Devesh Avasthi
  • Sumit Nath
  • Rajkumar
  • Ayusman Chiranjivi
  • Sayan Paul
  • Aurodeep Panda
  • Kamal Singh Nayal
  • Dr. Rajat S. Majumder
  • Shubham Bhatt
  • Dr. Debankur Bhattacharyya
  • Rishabh Upadhyay
  • Susovan Ghosh
  • Ved Agnihotri
  • Dr. Viki Kumar Prasad
  • Rekha Banasal
  • Ayushi Maheswari
  • Anurag Sharma
  • Kusal Kishku
  • Parmeet Kaur
  • Rajul Srivastava
  • Dr. Vasudevan S.
  • Lalchhandama V.
  • Shafeek A. S.
  • Chandan Jana
Former group photos
Anoop lab former group photo 1
Anoop lab former group photo 2 Anoop lab former group photo 3

Full Publications

The complete archive remains on this page, lower down for reference.

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Archive

Journal articles

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  • Sherpa, L. T.; Khatun, M.; Panda, S.; Anoop, A. Cooperative many-body interactions and spectroscopic signatures in (HCN) n and (HNC) n clusters up to n = 15. Physical Chemistry Chemical Physics 2026, 28 (3), 2227-2238. DOI: 10.1039/D5CP03273C
  • Prabhu, P. V.; Darshan, V.; Divya, I. S.; Banerjee, M.; Varughese, S.; Anoop, A.; Unni, K. N. N.; Joseph, J. Phenothiazine-based TADF emitters with dual conformations for single-molecule white OLEDs. Chemical Science 2026, 17 (2), 1002-1015. DOI: 10.1039/D5SC04370K
  • Sarkar, P.; Khatun, M.; Anoop, A. Computational discovery of high-performance B–Al–Ga nanoclusters for oxygen reduction reaction catalysis. Physical Chemistry Chemical Physics 2025, 27 (46), 25014-25026. DOI: 10.1039/D5CP03587B
  • Giri, S.; Satpati, S.; Roy, T.; Ghosal, S.; Anoop, A. Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework. Journal of Computational Chemistry 2025, 46 (25), e70236. DOI: 10.1002/jcc.70236
  • Khatun, M.; Sarkar, P.; Panda, S.; Anoop, A. Bonding and stability in six-atom nanoclusters of boron, aluminum, and gallium. Polyhedron 2025, 281, 117703. DOI: 10.1016/j.poly.2025.117703
  • Nandi, S.; Sharma, R.; Mandal, S.; Sharma, P. K.; Ajikumar, P. K.; Anoop, A. Computational Investigation of Cytochrome P450-Catalyzed Oxetane Formation in Taxol Biosynthesis. Biochemistry 2025, 64 (15), 3474-3484. DOI: 10.1021/acs.biochem.5c00175
  • Megha P. Nambiar, Anakuthil Anoop, Biju A. R. Exploring the therapeutic potential of Zonisamide derivatives through molecular docking and dynamic studies with GABARAP. Indian Journal of Biochemistry and Biophysics 2025. DOI: 10.56042/ijbb.v62i7.16596
  • Saraswathy, S. U.; Lalithabai, L. C.; Giri, S.; Ayoob, S.; Haleema, S.; Anoop, A.; Sarojiniamma, S. Hydrogen Bond‐Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring α‐Mangostin. European Journal of Organic Chemistry 2025, 28 (21), e202401411. DOI: 10.1002/ejoc.202401411
  • Tian, W.; Zhang, C.; Paul, S.; Si, W.; Wang, Z.; Sun, P.; Anoop, A.; Tung, C.; Sun, D. Lattice Modulation on Singlet‐Triplet Splitting of Silver Cluster Boosting Near‐Unity Photoluminescence Quantum Yield. Angewandte Chemie International Edition 2025, 64 (11), e202421656. DOI: 10.1002/anie.202421656
  • Sarkar, A. P.; Sahu, R.; Giri, S.; Anoop, A.; Reddy, S. K. Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces. Langmuir 2025, 41 (5), 3187-3198. DOI: 10.1021/acs.langmuir.4c03883
  • Banerjee, M.; Giri, S.; Anoop, A. Computational Investigation of Meso‐Substituted, Heavy Atom‐Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies. Chemistry – An Asian Journal 2025, 20 (4), e202401325. DOI: 10.1002/asia.202401325
  • Das, S.; Paul, S.; Mandal, K. K.; Anoop, A.; Nanda, S. Asymmetric Total Synthesis of Naturally Occurring (R)-2′-Methoxydihydroartemidin, (R)-(E)-3′-Hydroxyartemidin, and Its Structural Congeners: Method Optimization and Mechanistic Analysis. The Journal of Organic Chemistry 2024, 89 (21), 15764-15776. DOI: 10.1021/acs.joc.4c01868
  • Bharath Kumar, P.; Raju, C. E.; Roy, S.; Anoop, A.; Chandra, R.; Sridhar, B.; Karunakar, G. V. Rh(III)-Catalyzed Chemoselective [4 + 2] Annulations for the Synthesis of [1,3]Oxazinoindolones: A Combined Experimental and Computational Study. Organic Letters 2024, 26 (41), 8680-8685. DOI: 10.1021/acs.orglett.4c02770
  • Majumder, R.; Banerjee, S.; Paul, S.; Mondal, S.; Mandal, M.; Ghosh, P.; Maity, D.; Anoop, A.; Singh, N. D. P.; Mandal, M. Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and In Vitro Study. Journal of Chemical Information and Modeling 2024, 64 (14), 5580-5589. DOI: 10.1021/acs.jcim.4c01104
  • Deshpande, V. V.; Chauhan, V.; Bandyopadhyay, D.; Anoop, A.; Bhattacharyya, S. Structure of small yttrium monoxide clusters, chemical bonding, and photoionization: threshold photoionization and density functional theory investigations. Physical Chemistry Chemical Physics 2024, 26 (29), 20123-20133. DOI: 10.1039/D4CP02351J
  • Xu, T.; Paul, S.; Zhang, C.; Azam, M.; Han, B. L.; Si, W. D.; Wang, Z.; Gao, Z. Y.; Anoop, A.; Tung, C. H.; Sun, D. Boosting Circularly Polarized Luminescent and Decagram-Scale Mechanochemistry Synthesis of Atomically Precise Superstructure from Achiral Silver Cluster and Chiral Cyclodextrin. CCS Chemistry 2025, 7 (2), 519-531. DOI: 10.31635/ccschem.024.202404301
  • Ojha, M.; Banerjee, M.; Mandal, M.; Singha, T.; Ray, S.; Datta, P. K.; Mandal, M.; Anoop, A.; Singh, N. D. P. Two-Photon-Responsive “TICT + AIE” Active Naphthyridine-BF2 Photoremovable Protecting Group: Application for Specific Staining and Killing of Cancer Cells. ACS Applied Materials & Interfaces 2024, 16 (17), 21486-21497. DOI: 10.1021/acsami.4c00299
  • Roy, T.; Satpati, S.; Sinjari, A.; Anoop, A.; Thimmakondu, V. S.; Ghosal, S. Energetic and Spectroscopic Properties of Astrophysically Relevant MgC4H Radicals Using High-Level Ab Initio Calculations. The Journal of Physical Chemistry A 2024, 128 (8), 1466-1476. DOI: 10.1021/acs.jpca.3c06828
  • Banerjee, M.; Anoop, A. Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems. Chemistry – A European Journal 2024, 30 (20), e202304206. DOI: 10.1002/chem.202304206
  • Panda, S.; Anoop, A. Potential Prebiotic Pathways in Extraterrestrial Atmosphere: A Computational Exploration of HCN and NH3 Reactions. ACS Earth and Space Chemistry 2024, 8 (2), 348-360. DOI: 10.1021/acsearthspacechem.3c00321
  • Banerjee, M.; Chandran, P. R.; Nair, S. V.; Anoop, A. Repurposing Bial’s Reaction to Engender Donor–Acceptor Stenhouse Adducts: A Computational Investigation. Journal of Photochemistry and Photobiology A: Chemistry 2024, 449, 115408. DOI: 10.1016/j.jphotochem.2023.115408
  • Saha, S.; Khamrui, S.; Moi, R.; Anoop, A.; Chernyshev, V. V.; Banerjee, D.; Biradha, K. 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. ACS Applied Optical Materials 2023, 1 (12), 2031-2041. DOI: 10.1021/acsaom.3c00337
  • Anoop, A.; Ganesh, V. Computational Studies on the Tropylium‐Catalyzed Carboxylic Acid O−H Insertion with Diazoesters: The Role of Homoaromaticity. European Journal of Organic Chemistry 2024, 27 (2), e202300658. DOI: 10.1002/ejoc.202300658
  • Shee, M.; Zhang, D.; Banerjee, M.; Roy, S.; Pal, B.; Anoop, A.; Yuan, Y.; Singh, N. D. P. Interrogating bioinspired ESIPT/PCET-based Ir( iii )-complexes as organelle-targeted phototherapeutics: a redox-catalysis under hypoxia to evoke synergistic ferroptosis/apoptosis. Chemical Science 2023, 14 (36), 9872-9884. DOI: 10.1039/D3SC03096B
  • Satpati, S.; Roy, T.; Anoop, A.; Thimmakondu, V. S.; Ghosal, S. Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study. Atoms 2023, 11 (9), 115. DOI: 10.3390/atoms11090115
  • Panda, S.; Chiranjibi, A.; Awasthi, D.; Ghosal, S.; Anoop, A. Exploring the Chemical Space of C 2 H 3 NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life. ACS Earth and Space Chemistry 2023, 7 (9), 1739-1752. DOI: 10.1021/acsearthspacechem.3c00113
  • Khatun, M.; Sarkar, P.; Panda, S.; Sherpa, L. T.; Anoop, A. Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies. Physical Chemistry Chemical Physics 2023, 25 (29), 19986-20000. DOI: 10.1039/D2CP05833B
  • Satpati, S.; Roy, T.; Giri, S.; Anoop, A.; Thimmakondu, V. S.; Ghosal, S. Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules. Atoms 2023, 11 (6), 96. DOI: 10.3390/atoms11060096
  • Khatun, M.; Paul, S.; Roy, S.; Dey, S.; Anoop, A. Performance of Density Functionals and Semiempirical 3c Methods for Small Gold–Thiolate Clusters. The Journal of Physical Chemistry A 2023, 127 (10), 2242-2257. DOI: 10.1021/acs.jpca.2c07561
  • Nambiar, M. P.; Ashwanikumar, N.; Anoop, A.; Biju, A. R. Binding energy analysis and molecular dynamic simulation studies of the designed orally active, non-toxic GABARAP modulators. Journal of Biomolecular Structure and Dynamics 2023, 41 (13), 6394-6412. DOI: 10.1080/07391102.2022.2107571
  • Roy, S.; Anoop, A. Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study. The Journal of Physical Chemistry A 2022, 126 (46), 8562-8576. DOI: 10.1021/acs.jpca.2c03762
  • Sarkar, P.; Thirumoorthy, K.; Anoop, A.; Thimmakondu, V. S. Planar pentacoordinate carbon in [XC7H2]2+(X = Be and Mg) and its derivatives. Physical Chemistry Chemical Physics 2022, 24 (45), 27606-27611. DOI: 10.1039/D2CP03299F
  • Panda, S.; Sivadasan, D.; Job, N.; Sinjari, A.; Thirumoorthy, K.; Anoop, A.; Thimmakondu, V. S. Why Are MgC3H Isomers Missing in the Interstellar Medium?. The Journal of Physical Chemistry A 2022, 126 (27), 4465-4475. DOI: 10.1021/acs.jpca.2c02220
  • Das, P.; Khatun, M.; Anoop, A.; Chattaraj, P. K. CSinGe4−n2+(n= 1–3): prospective systems containing planar tetracoordinate carbon (ptC). Physical Chemistry Chemical Physics 2022, 24 (27), 16701-16711. DOI: 10.1039/D2CP01494G
  • Thimmakondu, V. S.; Sinjari, A.; Inostroza, D.; Vairaprakash, P.; Thirumoorthy, K.; Roy, S.; Anoop, A.; Tiznado, W. Why an integrated approach between search algorithms and chemical intuition is necessary?. Physical Chemistry Chemical Physics 2022, 24 (19), 11680-11686. DOI: 10.1039/D2CP00315E
  • Nair, A. S.; Anoop, A.; Ahuja, R.; Pathak, B. Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis. The Journal of Physical Chemistry A 2022, 126 (8), 1345-1359. DOI: 10.1021/acs.jpca.1c09981
  • Podder, N.; Dey, S.; Anoop, A.; Mandal, S. 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. Dalton Transactions 2022, 51 (11), 4338-4353. DOI: 10.1039/D1DT04151G
  • Sen, B.; Roy, S.; Garai, S.; Roy, S.; Anoop, A.; Hajra, S. 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. The Journal of Organic Chemistry 2022, 87 (6), 3910-3921. DOI: 10.1021/acs.joc.1c02174
  • Ojha, M.; Banerjee, M.; Ray, S.; Singh, A. K.; Anoop, A.; Singh, N. D. P. Switching photorelease to singlet oxygen generation by oxygen functionalization of phenothiazine photocages. Chemical Communications 2022, 58 (16), 2754-2757. DOI: 10.1039/D1CC06950K
  • Das, M.; Brandao, P.; Mati, S. S.; Roy, S.; Anoop, A.; James, A.; De, S.; Das, U. K.; Laha, S.; Mondal, J.; Samanta, B. C.; Maity, T. Effect of ancillary ligand on DNA and protein interaction of the two Zn (II) and Co (III) complexes: experimental and theoretical study. Journal of Biomolecular Structure and Dynamics 2022, 40 (24), 14188-14203. DOI: 10.1080/07391102.2021.2001377
  • Khatun, M.; Roy, S.; Giri, S.; CH, S. S. R.; Anoop, A.; Thimmakondu, V. S. BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom. Atoms 2021, 9 (4), 89. DOI: 10.3390/atoms9040089
  • Roy, S.; Thirumoorthy, K.; Padidela, U. K.; Vairaprakash, P.; Anoop, A.; Thimmakondu, V. S. Organomagnesium Crown Ethers and Their Binding Affinities with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ Ions – A Theoretical Study. ChemistrySelect 2021, 6 (33), 8782-8790. DOI: 10.1002/slct.202102317
  • Bera, S.; Roy, S.; Pal, S. C.; Anoop, A.; Samanta, R. Iridium(III)-Catalyzed Intermolecular Mild N-Arylation of Aliphatic Amides Using Quinoid Carbene: A Migratory Insertion-Based Approach. ACS Catalysis 2021, 11 (17), 10847-10854. DOI: 10.1021/acscatal.1c02653
  • Nair, A. S.; Anoop, A.; Ahuja, R.; Pathak, B. Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study. Journal of Computational Chemistry 2021, 42 (27), 1944-1958. DOI: 10.1002/jcc.26725
  • Job, N.; Khatun, M.; Thirumoorthy, K.; CH, S. S. R.; Chandrasekaran, V.; Anoop, A.; Thimmakondu, V. S. CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom. Atoms 2021, 9 (2), 24. DOI: 10.3390/atoms9020024
  • Ameen, R.; M, F. P.; Anoop, A.; R, B. A. Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds. Journal of Molecular Graphics and Modelling 2021, 105, 107863. DOI: 10.1016/j.jmgm.2021.107863
  • Sikder, A.; Banerjee, M.; Singha, T.; Mondal, S.; Datta, P. K.; Anoop, A.; Singh, N. D. P. 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. Organic Letters 2020, 22 (17), 6998-7002. DOI: 10.1021/acs.orglett.0c02549
  • Kundu, A.; Dey, S. K.; Dey, S.; Anoop, A.; Mandal, S. Mononuclear Ruthenium-Based Water Oxidation Catalyst Supported by Anionic, Redox-Non-Innocent Ligand: Heterometallic O–O Bond Formation via Radical Coupling Pathway. Inorganic Chemistry 2020, 59 (2), 1461-1470. DOI: 10.1021/acs.inorgchem.9b03258
  • Rao, D. Y.; Anoop, A. 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. The Journal of Physical Chemistry C 2020, 124 (1), 582-593. DOI: 10.1021/acs.jpcc.9b09316
  • Khatun, M.; Majumdar, R. S.; Anoop, A. A Global Optimizer for Nanoclusters. Frontiers in Chemistry 2019, 7, 644. DOI: 10.3389/fchem.2019.00644
  • Density Functional Theory Study on the Formation of the Active Catalysts in Palladium Catalysed Reactions (Special Issue: Theoretical and Computational Chemistry). Davuluri Yogeswara Rao, Anakuthil Anoop. Journal of the Indian Chemical Society (2019) 96, 909-919.
  • Ray, J. K.; Singha, R.; Ray, D.; Ray, P.; Rao, D. Y.; Anoop, A. Palladium-catalyzed expedient Heck annulations in 1-bromo-1,5-dien-3-ols: Exceptional formation of fused bicycles. Tetrahedron Letters 2019, 60 (13), 931-935. DOI: 10.1016/j.tetlet.2019.02.043
  • Das, E.; Basak, S.; Anoop, A.; Chand, S.; Basak, A. How To Achieve High Regioselectivity in Barrier-less Nucleophilic Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical Cyclic Azaenediyne? The Journal of Organic Chemistry 2019, 84 (5), 2911-2921. DOI: 10.1021/acs.joc.9b00060
  • Kundu, A.; Khan, S.; Dey, S.; Dutta, C.; Anoop, A.; Mandal, S. Synthesis and Physicochemical Properties of Ruthenium(II) Complexes Having Pentadentate Scaffolds: Water Oxidation Activity and Deactivation Pathway. European Journal of Inorganic Chemistry 2019, 2019 (2), 164-177. DOI: 10.1002/ejic.201801099
  • Nandi, S.; Bhattacharyya, D.; Anoop, A. Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search. Chemistry – A European Journal 2018, 24 (19), 4885-4894. DOI: 10.1002/chem.201705492
  • Das, E.; Basak, S.; Anoop, A.; Basak, A. Experiment and Computational Study on the Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes. The Journal of Organic Chemistry 2018, 83 (15), 7730-7740. DOI: 10.1021/acs.joc.8b00624
  • Venkatesh, Y.; Nandi, S.; Shee, M.; Saha, B.; Anoop, A.; Pradeep Singh, N. D. Bis‐Acetyl Carbazole: A Photoremovable Protecting Group for Sequential Release of Two Different Functional Groups and Its Application in Therapeutic Release. European Journal of Organic Chemistry 2017, 2017 (41), 6121-6130. DOI: 10.1002/ejoc.201701253
  • Nandi, S.; McAnanama-Brereton, S. R.; Waller, M. P.; Anoop, A. A tabu-search based strategy for modeling molecular aggregates and binary reactions. Computational and Theoretical Chemistry 2017, 1111, 69-81. DOI: 10.1016/j.comptc.2017.03.040
  • Paul, A.; Mengji, R.; Chandy, O. A.; Nandi, S.; Bera, M.; Jana, A.; Anoop, A.; Singh, N. D. P. ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols. Org. Biomol. Chem. 2017, 15 (40), 8544-8552. DOI: 10.1039/c7ob02280h
  • Ray, J. K.; Paul, S.; Ray, P.; Singha, R.; Rao, D. Y.; Nandi, S.; Anoop, A. Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using computational studies. New Journal of Chemistry 2017, 41 (1), 278-284. DOI: 10.1039/c6nj02694j
  • Jha, V. K.; Mani, G.; Davuluri, Y. R.; Anoop, A. The pyrrole ring η2-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations. Dalton Transactions 2017, 46 (6), 1840-1847. DOI: 10.1039/c6dt04458a
  • Hariharan, P. S.; Prasad, V. K.; Nandi, S.; Anoop, A.; Moon, D.; Anthony, S. P. Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching. Crystal Growth & Design 2017, 17 (1), 146-155. DOI: 10.1021/acs.cgd.6b01363
  • Jana, S.; Anoop, A. Does the Mechanism of the Garratt–Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines, and Methanes. The Journal of Organic Chemistry 2016, 81 (17), 7411-7418. DOI: 10.1021/acs.joc.6b01053
  • Gopakumar, G.; Sreenivasulu, B.; Suresh, A.; Brahmmananda Rao, C. V. S.; Sivaraman, N.; Joseph, M.; Anoop, A. Complexation Behavior of the Tri-n-butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study. The Journal of Physical Chemistry A 2016, 120 (24), 4201-4210. DOI: 10.1021/acs.jpca.6b02668
  • Barman, S.; Mukhopadhyay, S. K.; Biswas, S.; Nandi, S.; Gangopadhyay, M.; Dey, S.; Anoop, A.; Pradeep Singh, N. D. A p‐Hydroxyphenacyl–Benzothiazole–Chlorambucil Conjugate as a Real‐Time‐Monitoring Drug‐Delivery System Assisted by Excited‐State Intramolecular Proton Transfer. Angewandte Chemie 2016, 128 (13), 4266-4270. DOI: 10.1002/ange.201508901
  • Mandal, S.; Nandi, S.; Anoop, A.; Chattaraj, P. K. Viability of aromatic all-pnictogen anions. Physical Chemistry Chemical Physics 2016, 18 (17), 11738-11745. DOI: 10.1039/c5cp07236k
  • Das, J.; Das, E.; Jana, S.; Addy, P. S.; Anoop, A.; Basak, A. 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. The Journal of Organic Chemistry 2016, 81 (2), 450-457. DOI: 10.1021/acs.joc.5b02246
  • Jana, S.; Anoop, A. Effect of π–π interaction in Bergman cyclisation. Physical Chemistry Chemical Physics 2015, 17 (44), 29793-29802. DOI: 10.1039/c5cp05395a
  • Kumbhar, S.; Jana, S.; Anoop, A.; Waller, M. P. Cooperativity in bimetallic glutathione complexes. Journal of Molecular Graphics and Modelling 2015, 62, 1-10. DOI: 10.1016/j.jmgm.2015.05.003
  • Datta, D.; Bera, R. K.; Jana, S.; Manna, B.; Roy, D.; Anoop, A.; Raj, C. R.; Pathak, T. A Rationally Designed Thymidine‐Based Self‐Assembled Monolayer on a Gold Electrode for Electroanalytical Applications. Chemistry – An Asian Journal 2015, 10 (7), 1554-1560. DOI: 10.1002/asia.201500045
  • Mandal, S.; Pan, S.; Deb, D.; Giri, S.; Duley, S.; Radenković, S.; Cooper, D. L.; Bultinck, P.; Anoop, A.; Bhattacharjee, M.; Chattaraj, P. K. Three-dimensional networks containing rectangular Sr4and Ba4units: Synthesis, structure, bonding, and potential application for Ne gas separation. International Journal of Quantum Chemistry 2015, 115 (20), 1501-1510. DOI: 10.1002/qua.24970
  • Goswami, T.; Paul, S.; Mandal, S.; Misra, A.; Anoop, A.; Chattaraj, P. K. Unique bonding pattern and resulting bond stretch isomerism in Be32−. International Journal of Quantum Chemistry 2015, 115 (7), 426-433. DOI: 10.1002/qua.24866
  • Das, U. K.; Mandal, S.; Anoop, A.; Bhattacharjee, M. Structure–Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation. The Journal of Organic Chemistry 2014, 79 (21), 9979-9991. DOI: 10.1021/jo502151z
  • Mitra, T.; Jana, S.; Pandey, S.; Bhattacharya, P.; Khamrai, U. K.; Anoop, A.; Basak, A. Asymmetric Garratt–Braverman Cyclization: A Route to Axially Chiral Aryl Naphthalene–Amino Acid Hybrids. The Journal of Organic Chemistry 2014, 79 (12), 5608-5616. DOI: 10.1021/jo500771g
  • Hatial, I.; Jana, S.; Bisai, S.; Das, M.; Ghosh, A. K.; Anoop, A.; Basak, A. Trienediynes on a 1,3,5-trisubstituted benzene template: a new approach for enhancement of reactivity. RSC Advances 2014, 4 (53), 28041. DOI: 10.1039/c4ra04794j
  • Gansäuer, A.; Karbaum, P.; Schmauch, D.; Einig, M.; Shi, L.; Anoop, A.; Neese, F. Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis. Chemistry – An Asian Journal 2014, 9 (8), 2289-2294. DOI: 10.1002/asia.201402159
  • Ghosh, D.; Jana, S.; Panja, A.; Anoop, A.; Basak, A. Reactivity of conformationally constrained bispropargyl sulfones: complete preference for 6π-electrocyclization process. Tetrahedron 2013, 69 (41), 8724-8730. DOI: 10.1016/j.tet.2013.07.099
  • Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie 2013, 125 (31), 8158-8161. DOI: 10.1002/ange.201303246
  • Dey, S.; Datta, D.; Chakraborty, K.; Nandi, S.; Anoop, A.; Pathak, T. A coordination-assisted general approach to nickel-based nano metallogels. RSC Advances 2013, 3 (24), 9163. DOI: 10.1039/c3ra41178h
  • Anoop, A.; Ray, J.; Ray, D.; Nasima, Y.; Sajal, M.; Ray, P.; Urinda, S. Palladium-Catalyzed Intramolecular Oxidative Heck Cyclization and Its Application toward a Synthesis of (±)-β-Cuparenone Derivatives Supported by Computational Studies. Synthesis 2013, 45 (09), 1261-1269. DOI: 10.1055/s-0032-1316884
  • Ikbal, M.; Banerjee, R.; Atta, S.; Dhara, D.; Anoop, A.; Singh, N. D. P. Synthesis, Photophysical and Photochemical Properties of Photoacid Generators Based on N-Hydroxyanthracene-1,9-dicarboxyimide and Their Application toward Modification of Silicon Surfaces. The Journal of Organic Chemistry 2012, 77 (23), 10557-10567. DOI: 10.1021/jo301367y
  • Guchhait, T.; Mani, G.; Schulzke, C.; Anoop, A. A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton–Deuterium Exchange Studies. Inorganic Chemistry 2012, 51 (21), 11635-11644. DOI: 10.1021/ic301546v
  • Mondal, S.; Basak, A.; Jana, S.; Anoop, A. An interesting competition between 6π-electro- and Garratt–Braverman cyclization in bis-diene-allene sulfones: synergy between experiment and theory. Tetrahedron 2012, 68 (35), 7202-7210. DOI: 10.1016/j.tet.2012.06.001
  • Chowdhury, N.; Dutta, S.; Karthick, S.; Anoop, A.; Dasgupta, S.; Pradeep Singh, N. Azido carbonyl compounds as DNA cleaving agents. Journal of Photochemistry and Photobiology B: Biology 2012, 115, 25-34. DOI: 10.1016/j.jphotobiol.2012.06.006
  • Ikbal, M.; Banerjee, R.; Atta, S.; Jana, A.; Dhara, D.; Anoop, A.; Singh, N. D. P. Development of 1‐Hydroxy‐2(1H)‐quinolone‐Based Photoacid Generators and Photoresponsive Polymer Surfaces. Chemistry – A European Journal 2012, 18 (38), 11968-11975. DOI: 10.1002/chem.201104065
  • Anoop, A.; Singh, N.; Chowdhury, N. O-Alkyl-N-acyl-N-phenylhydroxylamines as Photochemical Alkoxy Radical Precursors. Synthesis 2012, 44 (11), 1745-1754. DOI: 10.1055/s-0031-1290824
  • Bera, R. K.; Anoop, A.; Raj, C. R. Enzyme-free colorimetric assay of serum uric acid. Chemical Communications 2011, 47 (41), 11498. DOI: 10.1039/c1cc13349g
  • Chakraborty, A.; Giri, S.; Duley, S.; Anoop, A.; Bultinck, P.; Chattaraj, P. K. Aromaticity in all-metal annular systems: the counter-ion effect. Physical Chemistry Chemical Physics 2011, 13 (33), 14865. DOI: 10.1039/c1cp21430f
  • Pandith, A. H.; Islam, N.; Syed, Z. F.; Rehman, S. U.; Bandaru, S.; Anoop, A. Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes. Chemical Physics Letters 2011, 516 (4-6), 199-203. DOI: 10.1016/j.cplett.2011.09.074
  • Roy, S.; Anoop, A.; Biradha, K.; Basak, A. Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process. Angewandte Chemie International Edition 2011, 50 (36), 8316-8319. DOI: 10.1002/anie.201103318
  • Maji, M.; Mallick, D.; Mondal, S.; Anoop, A.; Bag, S. S.; Basak, A.; Jemmis, E. D. Selectivity in Garratt−Braverman Cyclization: An Experimental and Computational Study. Organic Letters 2011, 13 (5), 888-891. DOI: 10.1021/ol102861j
  • Anoop, A.; Thiel, W.; Neese, F. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. Journal of Chemical Theory and Computation 2010, 6 (10), 3137-3144. DOI: 10.1021/ct100337m
  • Özbolat‐Schön, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R. Insights into the Chemistry of Transient P‐Chlorophosphanyl Complexes. Angewandte Chemie International Edition 2010, 49 (38), 6894-6898. DOI: 10.1002/anie.201002885
  • Alcarazo, M.; Stork, T.; Anoop, A.; Thiel, W.; Fürstner, A. Steering the Surprisingly Modular π‐Acceptor Properties of N‐Heterocyclic Carbenes: Implications for Gold Catalysis. Angewandte Chemie 2010, 122 (14), 2596-2600. DOI: 10.1002/ange.200907194
  • Gansäuer, A.; Fleckhaus, A.; Lafont, M. A.; Okkel, A.; Kotsis, K.; Anoop, A.; Neese, F. Catalysis via Homolytic Substitutions with C−O and Ti−O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps. Journal of the American Chemical Society 2009, 131 (46), 16989-16999. DOI: 10.1021/ja907817y
  • Alcarazo, M.; Lehmann, C. W.; Anoop, A.; Thiel, W.; Fürstner, A. Coordination chemistry at carbon. Nature Chemistry 2009, 1 (4), 295-301. DOI: 10.1038/nchem.248
  • Flügge, S.; Anoop, A.; Goddard, R.; Thiel, W.; Fürstner, A. Structure and Bonding in Neutral and Cationic 14‐Electron Gold Alkyne π Complexes. Chemistry – A European Journal 2009, 15 (34), 8558-8565. DOI: 10.1002/chem.200901062
  • Jemmis, E. D.; Pathak, B.; Anoop, A. 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. Inorganic Chemistry 2005, 44 (20), 7184-7188. DOI: 10.1021/ic050730d
  • Jemmis, E. D.; Parameswaran, P.; Anoop, A. Effect of metal complexation on ring opening of bowl‐shaped hydrocarbons: Theoretical study. International Journal of Quantum Chemistry 2003, 95 (6), 810-815. DOI: 10.1002/qua.10606
  • Mehta, G.; Le Droumaguet, C.; Islam, K.; Anoop, A.; Jemmis, E. D. Face-selectivity in [4+2]-cycloadditions to novel polycyclic benzoquinones. Remarkable stereodirecting effects of a remote cyclopropane ring and an olefinic bond. Tetrahedron Letters 2003, 44 (15), 3109-3113. DOI: 10.1016/s0040-4039(03)00504-5
  • Srinivas, G. N.; Anoop, A.; Jemmis, E. D.; Hamilton, T. P.; Lammertsma, K.; Leszczynski, J.; Schaefer. Nonplanarity at Tri-coordinated Aluminum and Gallium: Cyclic Structures for X3Hnm (X = B, Al, Ga). Journal of the American Chemical Society 2003, 125 (52), 16397-16407. DOI: 10.1021/ja036868h
  • Kiran, B.; Anoop, A.; Jemmis, E. D. Control of Stability through Overlap Matching: closo-Carborynes andcloso-Silaborynes. Journal of the American Chemical Society 2002, 124 (16), 4402-4407. DOI: 10.1021/ja016843n

About

A shorter professional profile with the essentials surfaced first

At a glance

Roles, memberships, and service

  • Current role
    Professor at Digital University Kerala, leading computational chemistry and machine-learning-enabled molecular discovery efforts.
  • Professional memberships
    NASI, CRSI, and WATOC.
  • Board of studies
    Chair of the Board of Studies at the School of Digital Sciences, Digital University Kerala; member of the Board of Studies in the chemistry departments at Kannur University and Nirmala College (Autonomous), Muvattupuzha.
  • Editorial roles
    Journal of Molecular Graphics and Modelling and Indian Journal of Chemistry.
  • Academic administration
    Former Controller of Examinations.
  • Recognition
    Linus Pauling Lecture Award (2021), School of Chemical Sciences, Mahatma Gandhi University, Kottayam.
Career path

Experience and training

  • 2023-present
    Professor, Digital University Kerala.
  • 2016-2023
    Associate Professor, IIT Kharagpur.
  • 2012
    Visiting Professor, University of Muenster, Germany (SFB858).
  • 2010-2016
    Assistant Professor, IIT Kharagpur.
  • 2009-2010
    Postdoctoral fellow, University of Bonn with Prof. Frank Neese.
  • 2006-2009
    Postdoctoral fellow, MPI KoFo Muelheim with Prof. Walter Thiel.
Postdoctoral research topics
  • University of Bonn
    Computational study of asymmetric hydrogenation using local correlation methods; titanocene-catalyzed ring opening reactions of epoxides and oxaphosphiranes.
  • MPI KoFo Muelheim
    Computational studies on rhodium-catalyzed asymmetric hydrogenation using monodentate phosphorus ligands; carbon(0) complexes; cyclophenic N-heterocyclic carbenes; gold-alkyne complexes.

Education

  • 1999-2005
    PhD, University of Hyderabad with Prof. E. D. Jemmis.
  • 1996-1998
    MSc Chemistry, School of Chemical Sciences, M. G. University.
  • 1993-1996
    BSc (Chemistry), Nirmala College, Muvattupuzha.
Earlier education
  • 1991-1993 Pre-Degree, Nirmala College, Muvattupuzha, Kerala.
  • 1988-1991 High School, St. Sebastians High School, Anicade, Muvattupuzha, Kerala.
  • 1985-1988 U. P. School, Teachers Training Institute, Muvattupuzha, Kerala.

Contact

anoop.a@duk.ac.in
+91 471 278 8027
Official page duk.ac.in/personnel/anoop-ayyappan
Office Room 32, Ground Floor
Kerala University of Digital Sciences, Innovation and Technology (Digital University Kerala)
Technopark Phase IV, Pallipuram, Thiruvananthapuram, Kerala 695317