Computational Chemistry and Molecular Discovery

Anoop Ayyappan

Professor, Digital University Kerala

I work in computational chemistry, with interests spanning chemical space exploration, molecular and nanocluster structure prediction, reaction discovery, and theoretical methods that connect machine learning with quantum chemistry.

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

Prospective PhD students

One or two positions may be available for strong candidates. Apply through duk.ac.in/admission/apply.

Research direction

Research

Automation, ML potentials, and robust chemical discovery pipelines

PyAROpen software
Workflow tooling connected to the group's discovery pipeline.
ML + QCMethod mix
Fast model building with quantum-chemistry validation where accuracy matters.
Clusters to materialsApplication span
From nanoclusters and catalysis to broader chemical-space exploration.

We build computational workflows that explore chemical space systematically rather than by ad-hoc trial. The core idea is a tight loop: generate structures -> optimise globally -> learn fast surrogate models -> validate with quantum chemistry.

  • Automated exploration: structure generation and rugged-PES optimisation for clusters and materials.
  • ML interatomic potentials: data-efficient training, uncertainty checks, and physics-aware validation.
  • Application-driven screening: from nanoalloys and molecular clusters to functional materials design.
  • Reproducibility: transparent workflows, versioned inputs, and evaluation metrics that match decision thresholds.
Publications About

Profiles

External links open in a new tab.

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.

Archive

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
Anoop lab former group photo 1
Anoop lab former group photo 2 Anoop lab former group photo 3

Publications

Start with a few representative outputs, then browse the full archive if needed

Selected work
2026HCN/HNC clusters
Many-body interactions and spectroscopy in hydrogen-bonded clusters.
2025B-Al-Ga catalysis
Computational screening of nanoclusters for oxygen reduction catalysis.
2025Hydrocarbon networks
A stochastic generation plus DFT refinement workflow for chemical discovery.
Full archive

Journal articles

Search and filter by year. This list is scrollable.

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  • 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 and Anakuthil Anoop. Physical Chemistry Chemical Physics (2026) 28, 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 and Joshy Joseph. Chemical Science (2026) 17, 1002-1015. DOI: 10.1039/D5SC04370K
  • Computational discovery of high-performance B-Al-Ga nanoclusters for oxygen reduction reaction catalysis. Pratik Sarkar, Maya Khatun and Anakuthil Anoop. Physical Chemistry Chemical Physics (2025) 27, 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) e70236.
  • Bonding and Stability in Six-Atom Nanoclusters of Boron, Aluminum, and Gallium. Maya Khatun, Pratik Sarkar, Sunanda Panda, and Anakuthil Anoop. Polyhedron (2025) 281, 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), 3474-348. 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). DOI: 10.56042/ijbb.v62i7.16596
  • Hydrogen Bond-Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring a-Mangostin. Swathy Unnikrishnapillai Saraswathy, Lekshmi Chandranpillai Lalithabai, Sandip Giri, Safa Ayoob, Simimole Haleema, Anakuthil Anoop, Sumalekshmy Sarojiniamma. European Journal of Organic Chemistry (2025) 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) 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 (2024). DOI: 10.1002/asia.202401325
  • 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, Debankur Bhattacharyya, Anakuthil Anoop, Soumen Bhattacharyya. Physical Chemistry Chemical Physics (2024) 26, 20123-20133. DOI: 10.1039/D4CP02351J
  • Boosting CPL 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 (2024). DOI: 10.31635/ccschem.024.202404301
  • 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 K. Datta, Mahitosh Mandal, Anakuthil Anoop, N. D. Pradeep Singh. ACS Applied Materials & Interfaces (2024) 16(17) 21486-21497. DOI: 10.1021/acsami.4c0029
  • 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). 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, 115408. DOI: 10.1016/j.jphotochem.2023.115408
  • Photochromism and Photomagnetism in 1,4-bis(4,5-diphenyl-imidazolyl)benzene Chromophores: Water-Assisted p-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
  • 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 (2023). DOI: 10.1002/ejoc.202300658
  • 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, 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) 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, 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, 96.
  • 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 Di-nuclear 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, 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
  • CSinGe4-n2+ (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, 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, P. Vairaprakash, Krishnan Thirumoorthy, Saikat Roy, Anakuthil Anoop, William Tiznado. Physical Chemistry Chemical Physics (2022) 24, 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, 4338-4353. DOI: 10.1039/D1DT04151G
  • Stereochemistry of the Benzylidene ?-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, 2754-2757. DOI: 10.1039/D1CC06950K
  • Effect of ancillary ligand on DNA and protein interaction of e two Zn(II) and Co(III) complexes: experimental and theoretical study. Manik Dasa, 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 (2021). DOI: 10.1080/07391102.2021.2001377
  • BAl4Mg-/0/+: Global Minima with a PlanaTetracoordinate or Hypercoordinate Boron Atom. Maya Khatun, Saikat Roy, Sandip Giri, Sasanka Sankhar Reddy CH, Anakuthil Anoop, Venkatesan S. Thimmakondu. Atoms (2021) 9(4) 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, Pothiapn Vairapprakash, Anakuthil Anoop, Venkatesan S. Thimmakondu. ChemistrySelect (2021). 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). 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.
  • CAl4Mg0/-: Global Minima with a Planar Tetracoordinate Carbon Atom. Nisha Job, Maya Khatun, Krishnan Thirumoorthy, Saa Sankhar Reddy CH, Vijayanand Chandrasekaran, Anakuthil Anoop, Venkatesan S. Thimmakondu. Atoms (2021) 9(2) 24.
  • 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, 107863.
  • A Natural Alkaloid, beta-Carboline, as a One- and Two-Photon Responsive Fluorescent Photremovable Protecting Group: Sequential Release of the Same or Different Carboxylic Acids. Antara Sikder, Moumita Banerjee, Tara Singha, Saugat Mondal, P. K. Datta, Anakuthil Anoop, N. D. Pradeep Singh. Organic Letters (2020) 22(17) 6998-7002.
  • 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, Sukanandal. Inorganic Chemistry (2020) 59(2) 1461-1470.
  • 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.
  • A Global Optimizer for Nanoclusters. Maya Khatun, Rajat Shubhro Majumdar, Anakuthil Anoop. Frontiers in Chemistry (2019) 7, 644.
  • 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.
  • 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,avaluri Yogeswara Rao, Anakuthil Anoop. Tetrahedron Letters (2019) 60(13) 931-935.
  • 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.
  • Synthesis and Physicochemical Properties of Ruthenium(II) Complexes HavPentadentate 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.
  • Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search. Surajit Nandi, Debankur Bhattacharyya, Anakuthil Anoop. Chemistry - A European Journal (2018) 24(19) 4885.
  • An Experiment and Computational Study on the Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes. Eshani Das, Syam Basak, Anakuthil Anoop, Amit Basak. The Journal of Organic Chemistry (2018) 83(15) 7730-7740.
  • 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, A. Anoop, N. DPradeep Singh. European Journal of Organic Chemistry (2017) 2017(41) 6121-6130.
  • A tabu-search based strategy for modeling molecular aggregates and binary reactions. Surajit Nandi, Suzanne R. McAnanama-Brereton, Mark Paul Waller, Anakuthil Anoop. Computational and Theoretical Chemistry (2017) 1111, 69-81.
  • ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols. Amrita Paulkesh Mengji, Olive Abraham Chandy, Surajit Nandi, Manoranjan Bera, Avijit Jana, Anakuthil Anoop, N. D. Pradeep Singh. Organic & Biomolecular Chemistry (2017) 15(40) 8544-8552.
  • 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, Davaluri Yogeswara Rao, Surajit Nandi, Anakuthil AnoopNew Journal of Chemistry (2017) 41(1) 278-284.
  • The pyrrole ring ?2-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations. Vikesh Kumar Jha, Ganesan Mani, Davuluri Yogeswara Rao, Anakuthil Anoop. Dalton Transactions (2017) 46(6) 1840-1847.
  • Molecular engineering of triphenylamine based aggregation enhanced emissive fluorophore: Structure-dependent mechaomism 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.
  • 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(177411-7428.
  • Complexation Behaviour of Tri-n-butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study. Gopinadhanpillai Gopakumar, B. Sreenivasulu, A. Suresh, C. V. S. Brahmmananda Rao, N. Sivaraman, M. Joseph, Anakuthil Anoop. The Journal of Physical Chemistry A (2016) 120(24) 4201-4210.
  • A p-Hydroxyphenacyl-Benzothiazole-Chlorambucil Conjugate as a Real-Time-Monitoring Drug-Delivery System Assisted by Excited-State Intramolecular ransfer. Shrabani Barman, Sourav K. Mukhopadhyay, Sandipan Biswas, Surajit Nandi, Moumita Gangopadhyay, Satlahari Dey, Anakuthil Anoop, N. D. Pradeep Singh. Angewandte Chemie International Edition (2016) 55(13) 4194-4198.
  • Viability of aromatic all-pnictogen anions. Subhajit Mandal, Surajit Nandi, Anakuthil Anoop, Pratim Kumar Chattaraj. Physical Chemistry Chemical Physics (2016) 18, 11738-11745.
  • Shifting the Reactivity of Bis-propargyl rs 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, Anakuthil Anoop, Amit Basak. The Journal of Organic Chemistry (2016) 81(2) 450-457.
  • Effect of p-p Interaction in Bergman cyclisation. Saibal Jana, Anakuthil Anoop. Physical Chemistry Chemical Physics (2015) 17(44) 29793-29802.
  • Cooperativity in bimetalltathione complexes. Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller. Journal of Molecular Graphics and Modelling (2015) 62(2) 1-10.
  • 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.
  • Two- and 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 Radenkovic, David L. Cooper, Patrick Bultinck, Anakuthil Anoop, Manish Bhattacharjee, Pratim K. Chattaraj. International Journal of Quantum Chemistry (2015) 115(20) 1501-1509.
  • Unique bonding pattern and resulting bond stretch isomerism in Be32-International Journal of Quantum Chemistry (2015) 115(7) 426-433.
  • Structure-selectivity relationship in ruthenium-catalyzed regio- and stereoselective addition of alkynes to pyrazoles: An experimental and theoretical investigation. Uttam K. Das, Subhajit Mandal, Anakuthil Anoop, Manish Bhattacharjee. The Journal of Organic Chemistry (2014) 79(21).
  • 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.
  • Trienediynes on a 1,3,5-trisubstituted benzene template: A new approach for enhancement of reactivity. Ishita Hatial, Saibal Jana, Srabani Bisai, Manasmita Das, Ananta Kumar Ghosh, Anakuthil oop, Amit Basak. RSC Advances (2014) 4(53) 28041-28045.
  • Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis. Andreas Gansaeuer, Peter Karbaum, David Schmauch, Martin Einig, Lili Shi, Anakuthil Anoop, Frank Neese. Chemistry - An Asian Journal (2014).
  • Reactivity of conformationally constrained bispropargyl sulfones: complete preference for 6p-electrocyclization process. Debaki Ghosh, Saina, Arpita Panja, Anakuthil Anoop, Amit Basak. Tetrahedron (2013) 69, 8724-8730.
  • Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN. Eliot Boulanger, Anakuthil Anoop, Dana Nachtigallova, Walter Thiel, Mario Barbatti. Angewandte Chemie International Edition (2013) 52, 8000-8003.
  • A coordination-assisted general approach to nickel-based nano metallogels. Santu Dey, Dhrubajyoti Datta, Kaustav Chakraborty, Surajit Nandiakuthil Anoop, Tanmaya Pathak. RSC Advances (2013) 3, 9163-9166.
  • Palladium-Catalyzed Intramolecular Oxidative Heck Cyclization and Its Application toward a Synthesis of (+/-)-alpha-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.
  • Synthesis, photophysical and photochemical properties of PhotGenerators based on N-hydroxy anthracene-1,9-dicarboxyimide and their application towards modification of silicon surface. Mohammed Ikbal, Rakesh Banerjee, Sanghamitra Atta, Dibakar Dhara, Anakuthil Anoop, N. D. Pradeep Singh. The Journal of Organic Chemistry (2012) 77(23) 10557-10567.
  • A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton-Deuterium Exchange Studies. Tapas Guchhait, Ganesani, Carola Schulzke, Anakuthil Anoop. Inorganic Chemistry (2012) 51(21) 11635-11644.
  • An interesting competition between 6p-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, 7202-7210.
  • Azido carbonyl compounds as DNA cleaving agents. Nilanjana Chowdhury, Sansa Dutta, S. Karthick, Anakuthil Anogata Dasgupta, N. D. Pradeep Singh. Journal of Photochemistry and Photobiology B: Biology (2012) 115, 25-34.
  • Development of 1-Hydroxy-2(1H)-quinolone based photoacid generators and photoresponsive polymer surfaces. Mohammed Ikbal, Rakesh Banerjee, Dibakar Dhara, Anakuthil Anoop, N. D. Pradeep Singh. Chemistry - A European Journal (2012) 18(38) 11968-11975.
  • O-alkyl-N-acyl-N-phenylhydroxylamines as photochemical alkoxy radical precursoranjana Chowdhury, Anakuthil Anoop, N. D. Pradeep Singh. Synthesis (2012) 44(11) 1745-1754.
  • Enzyme-free colorimetric assay of serum uric acid. Raj Kumar Bera, Anakuthil Anoop, C. Retna Raj. Chemical Communications (2011) 47, 11498-11500.
  • 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 Pcs (2011) 13, 14865-14878.
  • 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.
  • Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process. Snigdha Roy, Anakuthil 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.
  • 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, 3137-3144.
  • Insights into the Chemistry of Transient P-Chlorophosphanyl Complexes. Aysel Ozbolat-Schon, Maren Bode, Gregor Schnakenburg, Anakuthil Anoop, Maurice van Gastel, Frank Neese, Rainer Streubel. Angewandte Chemie International Edition (2010) 49, 68998.
  • Steering the Surprisingly Modular p-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis. Manuel Alcarazo, Timon Stork, Anakuthil Anoop, Walter Thiel, Alois Fuerstner. Angewandte Chemie International Edition (2010) 122(14) 2596-2600.
  • Catalysis via Homolytic Substitutions with C-O and Ti-O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps. Andreas Gansaeuer, Andre Fleckhaus, Manuel Alafont, Andreas Okkel, Konstantinos Kotsis, Anakuthil Anoop, Frank Neese. Journal of the American Chemical Society (2009) 131(46) 16989-16999.
  • Coordination Chemistry at Carbon. Manuel Alcarazo, Christian W. Lehmann, Anakuthil Anoop, Walter Thiel, Alois Fuerstner. Nature Chemistry (2009) 1, 295-301.
  • Structure and Bonding in Neutral and Cationic 14-Electron Gold Complexes Alkyne p-Complexes. Susanne Flogge, Anakuthil Anoop, Richard Goddater Thiel, Alois Fuerstner. Chemistry - A European Journal (2009) 15, 8558-8565.
  • Condensed two- and three-dimensional aromatic systems: relative stabilities of isomers of CB19H16+, B2H15Cl, and B20H14Cl2 and comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2. Eluvathingal D. Jemmis, Biswarup Pathak, Anakuthil Anoop. Inorganic Chemistry (2005) 44(20) 7184-7188.
  • Effect of metal complexation on ring opening of bowl-shaped hydrocheoretical study. Eluvathingal D. Jemmis, Pattiyil Parameswaran, Anakuthil Anoop. International Journal of Quantum Chemistry (2003) 95(6) 810-815.
  • Face-selectivity in [4+2]-cycloadditions to novel polycyclic benzoquinones: 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.
  • Nanarity at tri-coordinated aluminum and gallium: Cyclic structures for X3Hnm (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.
  • Control of stability through overlap matching: closo-carborynes and closo-silaborynes. Boggavarapu Kiran, Anakuthil Anoop, Eluvathingal D. Jemmis. Journal othe American Chemical Society (2002) 124(16) 4402-4407.
Supporting output

Preprints and software

Preprints have not been peer-reviewed.

  • Active catalyst formation in Pd coupling
    ChemRxiv 2022.
  • Homoaromaticity in tropylium-catalysed O-H insertion
    ChemRxiv 2022.
  • Small gold-thiolate clusters benchmarking
    ChemRxiv 2022.
  • Tandem C-C coupling and C-H activation
    ChemRxiv 2019.

Software

PyAR - Python code for Aggregation and Reaction.

A free software package for automated reaction exploration and molecular aggregate prediction.

Download from GitHub

python3 -m pip install git+https://github.com/anooplab/pyar.git

python3 -m pip install --upgrade git+https://github.com/anooplab/pyar.git

Academic and Public Engagement

Recent highlights first, with the full events archive still available below

Recent highlights

Recent visibility

  • APATCC11, Kobe
    International theoretical and computational chemistry presence in April 2025.
  • Machine Learning for Molecular Sciences, Shillong
    Activity closely aligned with the group's current ML-driven research direction.
  • CTTC 2024, BARC Mumbai
    Recent national visibility in theoretical chemistry forums.
Engagement pattern

What the archive shows

  • Conference presence
    Regular participation in computational and theoretical chemistry meetings.
  • Workshops and training
    Repeated hands-on sessions on computational chemistry and Python workflows.
  • Public-facing science
    Orientation programs and interdisciplinary outreach beyond specialist conferences.
Archive

Events

Search and filter by year. This list is scrollable.

-
Browse the full event archive
  • Recent Advances in Chemical Sciences 2025, August 21-2 School of Chemical Sciences, Mahatma Gandhi University, Kottayam , Kerala.
  • Emerging Frontiers in Chemical Sciences (EFCS 2025), May 1-3 2025, Farook College, Kozhikode
  • 11th Conference of Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11), Kobe International Conference Center, Kobe, Hyogo, Japan, 21 to 25 April 2025.
  • Hands on Training on Computational Chemistry using Free (Open-source) Softwares, 3-4 March 2025, Sree Sankara College Kalady
  • Machine Learning for Molecular Sciences 2025, 6-8 February 2025, Shillong
  • SciFusion2025 - Science Workshop funded by DBT Star program at Sree Narayana College Thrissur, 28 January 2025.
  • Modern Trends in Inorganic Chemistry (MTIC-XXI 2024) 14-17 December 2024, IIT Kharagpur.
  • Society of Physical Chemistry Symposium SoPhyC 2024, 22-25 October 2024, IIT Bombay, Mumbai
  • Orientation Program, 17 October 2024, Government Medical College Kollam, Kerala
  • Orientation programme (FOCUS 2024), 8 October 2024, School of Chemical Sciences, Kannur University, Payyanur Campus.
  • Workshop on Strategic Plan for Research Activities at Centre of Excellence in AI, ML, Robotics and Automation, 27-28 October 2024, Model Engineering College, Ernakulam, Kerala
  • Current Trends in Theoretical Chemistry CTTC2024, 26-28 September 2024, Bhabha Atomic Research Centre (BARC) Mumbai.
  • Workshop on Strategic Plan Preparation of Centre of Excellence on Emerging Materials and Infrastructure, 30-31 August 2024, Rajiv Gandhi Institute of Technology, Kottayam, Kerala.
  • Workshop on Computational Chemistry, 14 March 2024, Department of Applied Chemistry, Cochin University of Science and Technology, Kochi, Kerala.
  • Workshop on Python Programming, February 2024, Bharath Matha College, Ernakulam, Kerala.
  • National Seminar & Discussion Meeting on Simulations in Polymers, Materials, and Biomolecules: Academia and Industry Perspectives 22-24 June 2023, organized by Somaiya Vidyavihar University, Mumbai
  • National Seminar on Recent Advances in Chemical Sciences 3-4 April 2023, organized by School of Chemical Sciences, M. G. University
  • International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSP2023) 2-5 March 2023, organized by Assam University, Silchar, Assam
  • International Conference on Designing Catalysts on Computer (DCC22) 2-3 December 2022, organized by IACS Kolkata
  • Computational Modeling in Chemistry, Biology and Materials - Making it Mainstream 23-26 November 2021, organized by Cochin University of Science and Technology (CUSAT), Kerala
  • Workshop in Chemistry for PG Students and Teachers 27 November 2021, organized by Chemistry Collective
  • National Seminar on Recent Trends in Computational Chemistry-2021 11-12 August 2021, organized by Somaiya Vidyavihar University, Mumbai
  • Computationally Designing of Materials for Materials Genome 1-6 March 2021, Department of Chemistry, IIT Indore
  • Science Academies Sponsored Refresher Course on -Theoretical and Computational Chemistry- 8-11 February 2021, organized by PG & Research Department of Chemi Krishnammal College for Women, Coimbatore, Tamil Nadu
  • Recent Trends in Chemistry RTC2020 26-29 February 2020, NIT Calicut
  • Organised TEQIP Workshop on -Applications of Computers in Chemistry- March 2020, jointly with Dr. S. Mishra
  • Workshop on Computational Chemistry 9 October 2020, Srinivasa Ramanujan Institute for Basic Sciences, Kerala
  • Webinar Lecture Series, Lecture 7 7 October 2020, Department of Chemistry,ir University
  • Application of Computational Methods in Modern Sciences 27 September 2019, Bajkul M. Mahavidyalaya
  • Role of DFT in Studying Electronic Structure and Reaction Pathway 29 August 2019, St. Xavier's College
  • IC-CBSDD-2019 8-10 March 2019, Berhampur, Odisha
  • Theoretical Chemistry Symposium 2019 16-19 February 2019, BITS Pilani, Pilani, Rajasthan, India
  • RDC-2018 December 2018, NIT Du, Durgapur, West Bengal, India
  • CCM2017 December 2017, BITS Hyderabad, Hyderabad, India
  • APCTCC8 December 2017, IIT Bombay, Mumbai, India
  • IC-RTCBSMNNPDD-2017 3-5 March 2017, Berhampur, Odisha
  • 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017) 27-31 August 2017, Munich, Germany
  • High Performance Computing: Latest Trends and Applications, March 2017, NIT Calicut
  • Theoretical Chemistry Symposium 2016 December 2016, Hyderabad, India
  • Theoretical Chemistry Symposium 2014 December 2014, Pune, India
  • Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges (STCC-FC) June 2013, Trichy, India
  • The 3rd Indo-German Symposium on Modeling Chemical and Biological (Re)activity February 2013, Chandigarh, India
  • Theoretical Chemistry Symposium 2012 19-22 December 2012, IIT Guwahati, India
  • Introduction to Computational Chemistry, National Workshop in Quantum Mechanics 15 December 2012, Government College of Engineering Kannur
  • Computational Chemistry: An Overview 10 November 2012, Dr. Mathew Thottiyil Endowment Lecture, Nirmala College, Muvattupuzha, Kerala
  • Computational Methods in Physical, Geological Modelling and Drug Designing 29 September - 1 October 2010, Allahabad
  • Applied Theory on Molecular Systems 2011 2-5 November 2011, IICT, Hyderabad
  • Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011) 17-22 July 2011, Santiago de Compostela, Spain
  • Basic Principles and Applications of Computational Chemistry 20-27 May 2011, Institute for Intensive Research in Basic Sciences, M. G. University, Kottayam, Kerala
  • Theorethemistry Symposium 2010 8-12 December 2010, IIT Kanpur, India
  • International Symposium in Theoretical and Computational Chemistry 28 February - 2 March 2010, Muelheim an der Ruhr, Germany
  • The 2nd Indo-German Symposium on Modeling Chemical and Biological (Re)activity 4-7 October 2009, Wildbad Kreuth, Germany
  • Molecular Quantum Mechanics - Analytic Gradients and Beyond: An International Conference in Honor of Professor Peter Pulay 29 May 2007, Budapest, Hungary
  • Fifth CRSI National Symposium 2003, Chennai, India

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.
  • Editorial roles
    Journal of Molecular Graphics and Modelling and Indian Journal of Chemistry.
  • 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