Research at Digital University Kerala

Computational Chemistry and Molecular Discovery

Digital University Kerala

We work in computational chemistry and molecular discovery, with interests spanning chemical space exploration, molecular and nanocluster structure prediction, reaction discovery, and machine-learning-enabled quantum-chemical workflows. The group develops automated and reliable approaches for exploring structures, properties, and reactivity across complex chemical systems.

Research People Publications
Research opportunities

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 People
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

Publications

A curated mix of recent papers and representative earlier work.

Full Publications

People

The principal investigator, current members, and alumni.

Current people

Principal investigator and current members

Anoop Ayyappan
Anoop Ayyappan

Principal Investigator, Professor at Digital University Kerala.

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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

Contact

anoop.a@duk.ac.in
+91 471 278 8027
Principal investigator anooplab.github.io/anoop
Office Room 32, Ground Floor
Kerala University of Digital Sciences, Innovation and Technology (Digital University Kerala)
Technopark Phase IV, Pallipuram, Thiruvananthapuram, Kerala 695317