Bhrigu Chakraborty
PhD student, jointly supervised with Prof. P. K. Chattaraj.
Research at Digital University Kerala
Computational Chemistry and Molecular Discovery
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.
Prospective PhD students — 2026
Anoop Lab is looking for motivated PhD candidates interested in computational chemistry, molecular discovery, machine-learning-assisted quantum chemistry, automated molecular and cluster structure exploration, and reaction mechanisms.
The official Digital University Kerala PhD vacancy list includes “AI-Enabled Molecular Design and Computational Chemistry” under the School of Digital Sciences, with 2 vacancies.
Suitable backgrounds include Chemistry, Physics, Materials Science, Computational Science, Data Science, AI/ML, or related areas. The most important requirement is a serious willingness to learn both chemistry and computation.
Application deadline: 31 May 2026
DRAT for PhD admissions: 21 June 2026
Interested candidates may first read the research areas and publications on this site, and then apply through the official Digital University Kerala admissions portal.
Research
Computational methods for structure, reactivity, and molecular discovery.
Automated chemical discoveryChemical space workflows
AI/ML-Enhanced Computational ChemistryModel and validation loop
From clusters to materialsApplication range
Reproducible workflowsReliable computation
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.
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.
Publications
A curated mix of recent papers and representative earlier work.
People
The principal investigator, current members, and alumni.
Current people
Principal investigator and current members
Anoop Ayyappan
Principal Investigator, Professor at Digital University Kerala.
View profile
Lazumla Sherpa
PhD student, jointly supervised with Prof. S. Bandhyopadyay.
Pratik Sarkar
PhD student, jointly supervised with Prof. Sukanta Mandal.
Sandip Giri
PhD student, jointly supervised with Prof. Ganesan Mani.
Sayan Paul
PhD student, jointly supervised with Prof. N. D. Pradeep Singh.
Past members
Former members
PhD
Dr. Subhajit Mandal
Jointly with Prof. P. K. Chattaraj.
Dr. Sunanda Panda
Jointly with Dr. Kiran Gore.
Dr. Moumita Banerjee
Jointly with Prof. N. D. Pradeep Singh.
Arpita Poddar
Former PhD student, jointly supervised with Prof. P. K. Chattaraj and Prof. Ganesh V.
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
Group photos
Contact
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
Technopark Phase IV, Pallipuram, Thiruvananthapuram, Kerala 695317