Indian Association for the Cultivation of Science
02-03 December, 2022

Designing Catalysts on Computers - 2022

Indian Association for the Cultivation of Science
02-03 December, 2022

Designing Catalysts on Computers - 2022

Designing Catalysts on Computers-2022

02 December and 03 December, 2022
Venue: Indian Association for the Cultivation of Science, Kolkata,

Catalysts are a part of modern human civilization. The Haber process for fixation of N2 to ammonia and urea has majorly influenced the food production and well-being of mankind. The other major catalysts like Ziegler-Natta catalysts, reforming of naphtha and cracking of gas-oils have boosted the chemical industry. Many homogenous catalytic reactions like hydrogenation by Rh complexes, hydroformylation alkenes (oxo-reaction) and alkene metathesis have been successfully transferred from the laboratory to large-scale industrial production. In the meantime, several exciting and new concepts of molecular, biomolecular, organo-catalysts, surface, cluster, electrochemical and photochemical catalysis are being reported at the laboratory scale.

In the last decade, significant progress in the front of computational design of catalysts, computing the transition-state models and development of electronic-structure theory with chemical accuracy (0.5-1.0 kcal/mol) has been made. Therefore, it is now possible to design and predict favourable pathways for catalytic reactions. Recent developments in machine-learning and AI have also boosted the ability of computations to the predict fate of catalytic reactions.

This conference, Designing Catalysts on Computers-2022 plans to bring experimentalists and computational scientists on a single platform and wishes to have a discussion on means to resolve the critical challenges in computational models with experimental inputs and vice-versa.

In the first conference of this series, DCC-2022 to be held in IACS (02-03, December, 2022) we hope to bring together active researchers in the areas of computational catalysis, rate-law modelling, conformation-search method developments, solvent and kinetic isotope-effects and interface them with experimental scientists working in the area of homogenous, organo, bio, surface, electro and photocatalysis. This platform wishes to integrate different branches of catalysis with computational sciences.

We plan to have national and international experts speaking in this conference and expect participation by PhD students and young faculty members through posters and short talks.


  • Transition-State Models.
  • DFT with dispersion and charge-transfer (range-separated) methods.
  • Volcano plots, Model in extended systems, Evans-Polyani models.
  • Energy-span models and rate-determining states.
  • Non-covalent Catalysis.
  • Organo-catalysis.
  • Main-group and Frustrated Lewis Pair catalysis.
  • Transition-metal catalysis.
  • Slab-models, single-atom catalysis.
  • Data science and Machine-learning models in Catalysis.
  • Mechanistic Understanding of Catalysis.
  • Dynamical effects, post-transition state bifurcations.
  • Kinetic isotope effects – Newtonian and Quantum effects.
  • Entropic Intermediates.
  • Oriented External Electric Field as a Reagent.
  • Ab-initio nanoreactor dynamics.
  • Rate-laws for multistep reactions, feedback mechanism, bio-catalysis and complex pattern formation.


         Organizing Committee

  • Ayan Datta, IACS, Convener
  • Ankan Paul, IACS, Convener
  • Ashwani Tiwari, IISER Kolkata, Convener
  • Debashree Ghosh, IACS
  • Neelanjana Sengupta, IISER Kolkata
  • Anoop A., IIT KGP
  • Anirban Misra, University of North Bengal
  • Pranab Sarkar, Visva Bharati
  • Suman Chakrabarty, SNBCBS



  • Director, IACS
  • Director, IISER Kolkata


         National Advisory Committee

  • Prof. N. Sathyamurthy, Bangalore.
  • Prof. S. Pal, IISER Kolkata.
  • Prof. E. D. Jemmis, IISc
  • Prof. Satrajit Adhikari, IACS.
  • Prof. Swapan K. Pati, JNCASR
  • Prof. P. K. Chattaraj, IIT KGP
  • Prof. Swapan K. Ghosh, BARC, Mumbai



  • Ayan Datta
  • Debashree Ghosh

   Plenary Speakers and Thematic Session Chairs

E. D. Jemmis, IISc
S. Pal, IISER Kolkata
Dean J. Tantillo, Univ. California Davis
P. K. Chattaraj, IIT KGP
Swapan K. Pati, JNCASR
Jitendra K. Bera, IIT Kanpur
Swadhin Mandal, IISER Kolkata
D. Maiti (IIT Bombay)
Abhik Ghosh, Arctic Univ. Norway
Abhishek Dey, IACS
Mariusz Mitoraj, Jagiellonian University, Poland
Narayan Pradhan, IACS

   Invited Session Chairs

V. Polshettiwar, TIFR
Joyram Guin, IACS
Sukhendu Mandal, IISER TVM
T. Paine, IACS
P. Basuchowdhuri, IACS
Prabal Banerjee, IIT Ropar
P. Tarafdar, IISER Kolkata

   Invited Speakers

Zhonfang Chen (Univ. of Puerto Rico – Rio Piedras)
S. Adhikari (IACS)
Saswata Bhattacharya (IIT Delhi)
V. Subramanian (CLRI Chennai)
S. Taraphder, IIT KGP
C. H. Suresh, NIIST Trivandrum
Anoop A., IIT KGP
Biswarup Pathak, IIT Indore
Sudip Chakraborty, HRI Prayagraj
Vidya Avsare, SP College, Pune
Ashwini K. Phukan, Tezpur Univ
J. Bhattacharjee, NISER
Ramesh C. Deka, Tezpur Univ
Garima Jindal, IISc
Nisanth Nair, IIT Kanpur.
Kumar Vanka, NCL
Dibyendu Mallick, Presidency Univ
Mudit Dixit, BITS Pilani
Parag A. Deshpande, IIT KGP
Neha Agnihotri, NIT Jamshedpur
Ranjit Thapa, SRM University
Vivek Kumar Yadav, Allahabad Univ
Lisa Roy, ICT Mumbai (IOC Odisha Campus)
Prasenjit Ghosh, IISER Pune
S. Chaudhury, IISER Pune
Usharani D. CFTRI Mysore
Dibyajyoti Ghosh, IIT Delhi
A. Nijamudheen, Oxford University
Bidisha Das, TCG CREST
Deva Priyakumar U, IIIT Hyderabad
P. Gupta, IIT Roorkee
S. Mazumder, IIT Jammu
Debashish Mandal, Thapar Univ
C. Majumdar, BARC
A. De Sarkar, INST Mohali
Pradeep Kumar, MNIT Jaipur
Rajagopal Reddy S., CU Rajasthan
Manzoor A. Dar, Awantipora
D. Janardanan, CU Kerala
S. Raghunathan, Mahindra University.

The speakers’ and chairs’ list will be updated regularly.

Registration Details

For faculty and scientists: 

Without accommodation – Rs. 10000.00
With accommodation – Rs. 15000.00

For students: 

Without accommodation – Rs. 4000.00
With accommodation – Rs. 8000.00

Please make online payment to:

Account Name: DCC22
A/C No. 301201010914931
Union Bank of India
Ballygunge Branch (BRANCH CODE: 530123)
IFSC: UBIN0530123
SOL ID: 30120
MICR CODE: 700026007
BSR CODE: 290012

After payment, please send transaction information details/copy of payment to On receipt of confirmation from bank, the soft-copy of the registration certificate will be emailed. Hard copy will be provided during the conference.

Contact Us:

Prof. Ayan Datta, IACS
Prof. Ashwani Tiwari, IISER Kolkata
Prof. Ankan Paul, IACS