Academic leadership
Chair, Board of Studies
School of Digital Sciences, Digital University Kerala.
Professor · computational chemist · scientific software
Anoop Ayyappan
Professor, Digital University Kerala
Principal Investigator, AnoopLab
I develop computational methods and scientific software for exploring chemical structure, reactivity, and molecular properties. My work brings together automated chemical-space exploration, global optimisation, and quantum chemistry, using machine learning where it improves scale or interpretation without replacing chemical validation.
01 · Research leadership
Methods before applications
My research is organised around ways of searching, modelling, and interpreting chemical systems rather than around a single class of molecules or materials.
Across reactions, aggregates, nanoclusters, functional molecules, and materials-oriented problems, a recurring objective is to replace ad hoc computational exploration with systematic and reproducible workflows.
These workflows generate candidate structures, search chemical or reaction space, refine promising results with electronic-structure methods, and increasingly use machine-learned potentials or predictive models where their speed is useful. The final interpretation remains grounded in quantum chemistry and chemically meaningful validation.
02 · Selected contributions
Software, search, and molecular evidence
Four strands connect the methodological development and recent scientific applications.
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01
PyAR and automated chemical exploration
Development of software and workflows for aggregation, reaction exploration, solvation, and atomic-cluster searches. PyAR remains the principal long-term software-development programme.
PyAR repository -
02
Global optimisation of molecular aggregates and nanoclusters
Search strategies that combine systematic structure generation, tabu-search ideas, and multilevel optimisation to identify low-energy structures and chemically relevant ensembles.
A Global Optimizer for Nanoclusters -
03
Chemical-space datasets and HydroMol
Generation and organisation of hydrocarbon chemical spaces as searchable research data, connecting molecular construction, quantum-chemical properties, and subsequent screening.
Explore HydroMol -
04
Machine-learning-assisted molecular discovery
Recent workflows use machine-learned potentials, quantum-chemical screening, and predictive models to explore TADF emitters and strained hydrocarbons while retaining explicit validation and chemical constraints.
03 · Academic trajectory
Experience and training
A career spanning electronic-structure theory, computational reaction chemistry, method development, and automated molecular discovery.
Professor
School of Digital Sciences, Digital University Kerala.
Associate Professor
Department of Chemistry, IIT Kharagpur.
Assistant Professor
Department of Chemistry, IIT Kharagpur.
Visiting Professor
University of Münster, Germany, through SFB 858.
Postdoctoral Fellow
University of Bonn with Prof. Frank Neese; local-correlation methods and computational studies of catalytic reactions.
Postdoctoral Fellow
Max-Planck-Institut für Kohlenforschung, Mülheim, with Prof. Walter Thiel; computational organometallic chemistry and asymmetric catalysis.
Education
- PhD, 1999–2005
- University of Hyderabad, with Prof. E. D. Jemmis.
- MSc Chemistry, 1996–1998
- School of Chemical Sciences, Mahatma Gandhi University.
- BSc Chemistry, 1993–1996
- Nirmala College, Muvattupuzha.
04 · Academic leadership and service
Current and former roles
Verified academic responsibilities are listed without dates pending a later documentary update.
Admissions
Chair, Admissions
Digital University Kerala.
Editorial service
Associate Editor
Journal of Molecular Graphics and Modelling.
Editorial service
Subject Editor
Indian Journal of Chemistry.
External academic service
Board of Studies member
Chemistry, Kannur University; and Chemistry, Nirmala College (Autonomous), Muvattupuzha.
Former institutional role
Controller of Examinations
Digital University Kerala.
Professional memberships
National Academy of Sciences, India (NASI); Chemical Research Society of India (CRSI); and World Association of Theoretical and Computational Chemists (WATOC).
Recognition
Linus Pauling Lecture Award (2021), School of Chemical Sciences, Mahatma Gandhi University, Kottayam.
05 · Academic engagement
Lectures, conferences, and workshops
Selected invited lectures, conference contributions, workshops, and related academic engagements are maintained in a separate archive.
06 · Contact
Anoop Ayyappan
School of Digital Sciences
Digital University Kerala
Technopark Phase IV, Pallipuram
Thiruvananthapuram, Kerala 695317