A. Anoop
About
Computational chemist, Professor at Digital University Kerala, and researcher in automated chemical exploration, scientific software and molecular discovery.
Computational chemist · Professor, Digital University Kerala
I am Anoop Ayyappan, a Professor in the School of Digital Sciences at Digital University Kerala. I develop computational methods and scientific software to explore molecular structures, understand chemical reactions and identify molecules with useful properties.
A question runs through much of my research: how can we discover possibilities that we have not already thought to look for? Calculating the properties of a proposed molecule is one part of the problem. Finding alternative structures, unexpected reaction pathways and promising candidates within a vast chemical space requires methods for searching as well as calculating.
Academic trajectory
- 1999–2005University of Hyderabad
- 2006–2009MPI Kohlenforschung
- 2009–2010University of Bonn
- 2010–2023IIT Kharagpur
- 2024–presentDigital University Kerala
Research
My work connects quantum chemistry, automated chemical exploration and scientific machine learning. With students and collaborators, I develop workflows that generate candidates, explore their structures and reactions, and evaluate their chemical significance.
PyAR is a central part of this programme. Its development brings together our work on automated structure generation, molecular aggregation, reaction exploration and global optimisation. Related work includes HydroMol, which organises a defined space of small hydrocarbons for computational study.
These methods support investigations of molecular aggregates, nanoclusters and nanoalloys, reaction networks relevant to astrochemistry and prebiotic chemistry, and molecules for photochemical and energy applications. The systems differ, but they share a practical challenge: the number of plausible candidates quickly exceeds what can be examined individually.
Machine learning can help decide where to search and which calculations to perform. My interest is in making that assistance scientifically useful: understanding where a model applies, testing its predictions and retaining a chemical explanation for the result. Quantum-chemical calculations and comparison with experiment, where available, remain essential to that assessment.
The AnoopLab research pages describe our methods and applications in detail. The publication archive records the work behind them.
Academic career
I joined Digital University Kerala as Professor in January 2024. Previously, I was a faculty member in the Department of Chemistry at IIT Kharagpur, serving as Assistant Professor from 2010 to 2016 and Associate Professor from 2016 to 2023.
Before IIT Kharagpur, I held postdoctoral appointments with Walter Thiel at the Max Planck Institute for Coal Research in Mülheim, Germany, from 2006 to 2009, and with Frank Neese at the University of Bonn from 2009 to 2010. This work included computational organometallic chemistry, catalysis and local-correlation methods. In 2012, I also held a visiting professorship at the University of Münster.
My doctoral research at the University of Hyderabad, under E. D. Jemmis, provided my foundation in theoretical chemistry and chemical bonding.
Teaching and academic life
My teaching has spanned chemistry, computation and data science. At IIT Kharagpur, I taught subjects including chemical bonding, quantum chemistry, spectroscopy, group theory and computational chemistry. At Digital University Kerala, my teaching has included computer science, healthcare analytics, natural language processing, and data analytics and visualisation.
Working across these subjects has also shaped the questions I write about: how research is conducted, how students learn, and how academic institutions make decisions. My teaching page records the courses, while my writing develops these broader interests.
Academic leadership and service
At Digital University Kerala, I serve as Chair, Board of Studies, School of Digital Sciences, and Chair, Admissions. I previously served as Controller of Examinations. My external academic service includes membership of the Boards of Studies in Chemistry at Kannur University and Nirmala College (Autonomous), Muvattupuzha.
I am Associate Editor of the Journal of Molecular Graphics and Modelling and Subject Editor of the Indian Journal of Chemistry.
In 2021, I received the Linus Pauling Lecture Award from the School of Chemical Sciences, Mahatma Gandhi University, Kottayam.
Lectures, conference contributions, workshops and other academic activities are recorded in the engagements archive.
Education
- PhD, 2005 — University of Hyderabad; research supervised by E. D. Jemmis.
- MSc Chemistry, 1998 — School of Chemical Sciences, Mahatma Gandhi University.
- BSc Chemistry, 1996 — Nirmala College, Muvattupuzha.
Name and scholarly record
I publish as Anakuthil Anoop. Institutional and other public records also identify me as Anoop Ayyappan, A. Anoop or Anakuthil Anoop Ayyappan. These names refer to the same person.
My ORCID record connects these name variants with my scholarly work. Publications can also be found through Google Scholar.
Contact
School of Digital Sciences
Digital University Kerala
Thiruvananthapuram, Kerala, India