Indian Association for the Cultivation of Science

Name : Ankan Paul

Deptartment : School of Chemical Sciences
Designation : Senior Professor
Contact : +91 33 2473 4971 (Ext:1779)
Email :


Computational Quantum Chemistry: Our research efforts are focused on unraveling reaction mechanisms for ground state and excited state chemical processes.

We are primarily engaged in discovering routes for sustainable chemical hydrogen storage. Additionally we are involved in connecting the dots through studies on unchartered avenues for a renewable energy based future. Redox & Catalytic processes and photochemical reactions also fall within the domain of our research pursuits.

Academic Profile

Academic profile

Ph.D  2005 University of Georgia, USA (Advisor Professor Henry F. Schaefer  III)

Postdoctoral Fellow  2008 Stanford University, USA (Advisor Professor Charles B. Musgrave)

Assistant Professor at IACS  Nov 2008 - Nov 2013

Associate Professor  Nov 2013 - June 2017

Professor June 2017 - June 2022

Senior Professor June 2022 onwards


Dr. Sourav Bhunya          

Research Assistant - I 



Dr. Debabrata Halder

Bridge Fellow  



Munia Sultana

Bridge Fellow  



Ishita Bhattacharjee

Senior Research Fellow


Rounak Nath

Senior Research Fellow



Anuj Kumar Ray

Junior Research Fellow


Amit Mondal

Junior Research Fellow


Rahul Sutradhar

Junior Research Fellow










  • Metal-Thiolate Framework for Electrochemical and Photoelectrochemical Hydrogen Generation, Sauvik Chatterjee, Sanjib Shaymal, Manjistha Mukherjee, Debabrata Halder, Sayantan Chongdar, Ankan Paul and Asim Bhaumik*, Chem. Sus. Chem, 2022,15,  e2022001.
  • The Role of Copper Salts and O2 in the Mechanism of CΞN Bond Activation for Facilitating Nitrogen Transfer Reactions, Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rabindra Nath Manna, Rounak Nath and Ankan Paul*, Angew. Chem. Int. Ed. 2022, 61(13), 16868.

  • The curious saga of dehydrogenation/hydrogenation for chemical hydrogen storage: A mechanistic Perspective, Ishita Bhattacharjee, Munia Sultana, Sourav Bhunya and Ankan Paul*, Chem. Commun. 2022, 58, 1672-1684. (Invited Feature Article)

  • Unraveling the Stability of Cyclobutadiene Complexes using Aromaticity Markers, Gaurab Ganguly, Shubhrodeep Pathak and Ankan Paul*, Phys. Chem. Chem. Phys. 2021,23, 16005-16012.

  • Reduced Graphene Oxide (rGO) Aerogel: Efficient adsorbent for the elimination of Antimony (III) and (V) from wastewater, Srijita Nundy , Aritra Ghosh *, Rounak Nath , Ankan Paul , Asif Ali Tahir and Tapas K.Mallick , J. Hazard. Mater. 2021, 420, 126554.

  • Externally Regulated Specific Molecular Recognition Driven Pathway Selectivity in Supramolecular Polymerization, Anwesha Chakraborty, Rabindra Nath Manna, Ankan Paul* and Suhrit Ghosh*, Chem. Eur. J. 2021, 27(44), 11458-11467.

  • Computational Investigation of the Mechanism of FLP Catalyzed H 2  Activation and Lewis Base Assisted Proton Transfer, Munia Sultana, Ankan Paul and Lisa Roy*, ChemistrySelect 2020, 5, 13397-13406.

  • Comprehending the quadruple bonding conundrum in C 2 from excited state potential energy curves, Ishita Bhattacharjee, Debashree Ghosh* and Ankan Paul*, Chem. Sci. 2020, 11, 7009-7014.

  • Understanding the Role of Aromaticity and Conformational Changes in Bond Dissociation Processes of Photo-Protecting Groups, Debabrata Halder and Ankan Paul*, J. Phys. Chem. A 2020, 124, 20, 3976–3983.

  • Atomic layer deposition of amorphous antimony sulfide (a-Sb 2 S 3 ) as semiconductor sensitizer in extremely thin absorber solar cell, Neha Mahuli, Debabrata Halder, Ankan Paul and Shaibal K Sarkar*, J. Vac. Sci. Technol. A 2020, 38, 032407.

  • Frustrated Lewis Acid–Base-Pair-Catalyzed Amine-Borane Dehydrogenation, Ishita Bhattacharjee, Sourav Bhunya and Ankan Paul*, Inorg. Chem. 2020, 59, 2, 1046–1056.

  • Understanding the Role of Solvents and Spin‐Orbit Coupling in an Aerial Oxygen Assisted SN2 Type Oxidative Transmetalation Reaction, Boyli Ghosh, Ambar Banerjee and Ankan Paul*, Chem. Eur. J. 2019, 25(72), 16606-16616.

  • Atomic Layer Deposition of an Sb 2 Se 3 Photoabsorber Layer Using Selenium Dimethyldithiocarbamate as a New Se Precursor, Neha Mahuli, Debabrata Halder, Ankan Paul and Shaibal K Sarkar*, Chem. Mater. 2019, 31, 18, 7434–7442.

  • Exploring the Crucial Role of Solvation on the Viability of Sustainable Hydrogen Storage in BN-fullerene: A Combined DFT and Ab Initio Molecular Dynamics Investigation, Gaurab Ganguly, Debabrata Halder, Ambar Banerjee, Saikat Basu and Ankan Paul*, ACS Sustainable Chem. Eng. 2019, 7, 9808-9821.

  • Unraveling the Crucial Role of Single Active Water Molecule in the Oxidative Cleavage of Aliphatic C-C Bond of 2,4 '-Dihydroxyacetophenone Catalyzed by 2,4 '- Dihydroxyacetophenone Dioxygenase Enzyme: A Quantum Mechanics/Molecular Mechanics Investigation, Rabindra Nath Manna, Tanmay Malakar, Biman Jana* and Ankan Paul*, ACS Catal. 2018, 8, 10043-10050.

  • Unraveling the Microscopic Origin of Triplet Lasing from Organic Solid, Lopa Paul, Ambar Banerjee, Ankan Paul, Kenneth Ruud and Swapan Chakrabarti*, J. Phys. Chem. Lett. 2018, 9, 4314-4318.

  • Detection of Hydrogen Sulfide: Kinetic and Transition‐State Studies and In Vitro Application in HepG2 Cells, Kaberi Pal, Abu Saleh Musha Islam, Chandraday Prodhan , Sourav Bhunya, Ankan Paul and Mahammad Ali*, Chemistry Select 2018, 3, 7283-7290.

  • Understanding the Unexpected Product Distribution in the Aerial Oxidation of Carbene‐Stabilized Diphosphorus Complex, Boyli Ghosh, Ambar Banerjee and Ankan Paul*, Chem. Eur. J. 2018, 24, 4350-4360.
  • Theoretical Investigations on the Mechanistic Aspects of O2 Activation by a Biomimetic Dinitrosyl Iron Complex, Ambar Banerjee, Souloke Sen and Ankan Paul*, Chem. Eur. J. 2018, 24, 3330-3339.

  • Mono- and dinuclear oxidovanadium(V) complexes of an amine-bis(phenolate)ligand with bromo-peroxidase activities: synthesis, structure, catalytic, kinetic and computational studies, Mainak Debnath, Malay Dolai, Kaberi Pal, Sourav Bhunya, Ankan Paul, Hon Man Lee and Mahammad Ali, Dalton Trans., 2018,47, 2799-2809.

  • Designing Efficient Solar-Thermal Fuels with [n.n](9,10)Anthracene Cyclophanes: A Theoretical Perspective, Gaurab Ganguly, Munia Sultana, and Ankan Paul*, J. Phys. Chem. Lett. 2018, 9, 2, 328–334.

  • Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-Dihydropyridine Using Plasmon-Facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective, Gaurab Ganguly, Munia Sultana, Ankan Paul*, J. Phys. Chem. C 2017, 121, 28, 15326–15332.

  • Designing an effective Metal free Lewis acid catalyst for Ammonia-borane Dehydrogenation: A DFT Investigation on Triarylboranes, Sourav Bhunya, Ankan Paul*, Chem. Cat. Chem. 2017, 9(20), 3870-3879.

  • Benzimidazole linked arylimide based covalent organic framework as gas adsorbing and electrode materials for supercapacitor application, Arkapal Roy, Sanjoy Mandal, Arijit Halder, Ambar Banerjee, Debajyoti Ghoshal, Ankan Paul and Sudip Malik, Eur.Polym. J., 2017, 93, 448-457 .
  • Lewis Acid Promoted Hydrogenation of CO 2 and HCOO – by Amine Boranes: Mechanistic Insight from a Computational Approach, Lisa Roy, Boyli Ghosh and Ankan Paul*, J. Phys. Chem. A 2017, 121, 27, 5204–5216.

  • Theoretical study of Au4 Thymine, Au20 and Ag20 Uracil and Thymine Complexes for Surface Enhanced Raman Scattering, Himadri De, Ankan Paul, Ayan Datta, Comp. Theor. Chem. 2017 1111,1, 1-13. 

  • Combining Protons and Hydrides by Homogeneous Catalysis for Controlling the Release of Hydrogen from Ammonia−Borane: Present Status and Challenges Sourav Bhunya, Tanmay Malakar, Gaurab Ganguly and Ankan Paul, ACS Catal. 2016, 6, 7907−7934. (Invited Perspective)

  • Deciphering the cryptic role of catalytic electron in a photochemical bond dissociation using aromaticity markers. Ambar Banerjee, Debabrata Halder, Gaurab Ganguly, and Ankan Paul, Accepted for publication. Phys. Chem. Chem. Phys., 2016, 00, 1-7.

  • Rational design for complementary donor-acceptor recognition pair using self-complementary hydrogen-bond, Amrita Sikder, Boyli Ghosh, Ankan Paul and Suhrit Ghosh, Chem. Eu. J. 2016, 22, 1908-1913.

  • The Mechanism of Acceptorless Amine Double Dehydrogenation by N,N,N-Amide Ruthenium(II) Hydrides: A Combined Experimental and Computational Study Lillian V. A. Hale, Tanmay Malakar, Kuei-Nin T. Tseng, Paul M. Zimmerman, Ankan Paul and Nathaniel K. Szymczak, ACS Catal. 2016, 6, 4799−4813.

  • In Pursuit of Sustainable Hydrogen Storage with Boron-Nitride Fullerene as the Storage Medium, G. Ganguly, Tanmay Malakar, Ankan Paul, ChemSusChem 2016, 9, 1386 – 1391.

  • Mechanistic Details of Ru-bispyridylborate complex catalyzed dehydrogenation of ammonia-borane: The Role of pendant Boron Ligand in catalysis, Sourav Bhunya, Lisa Roy, Ankan Paul, ACS Catal. 2016, 6, 4799−4813.

  • A Serendipitous Rendezvous with a Four-Center Two-Electron Bonded Intermediate in the Aerial Oxidation of Hydrazine. Ambar Banerjee, Gaurab Ganguly, Lisa Roy, Shubhrodeep Pathak and Ankan Paul, Chem. Eur. J. 2016, 22, 1216 – 1222, 

  • Cis−Trans Conformational Analysis of δ‑Azaproline in Peptides. Indranil Duttagupta, Debojyoti Misra, Sourav Bhunya, Ankan Paul, and Surajit Sinha, J. Org. Chem. 2015, 80, 10585−10604

  • Theoretical Investigation on the Chemistry of Entrapment of the Elusive Aminoborane (H2N=BH2) Molecule. Tanmay Malakar, Sourav Bhunya, and Ankan Paul, Chem. Eur. J. 2015, 21, 6340 – 6345.

  • Computational design of an Iridium based catalyst for releasing H2 from hydrogenated BN nanotubes Lisa Roy and Ankan Paul. Chem. Commun. 2015, 51, 10532-10536.

  • Unravelling the Crucial Role of Metal-Free Catalysis in Borazine and Polyborazylene Formation in Transition-Metal-Catalyzed Ammonia− Borane Dehydrogenation. Sourav Bhunya, Paul M. Zimmerman, and Ankan Paul, ACS Catal. 2015, 5, 3478−3493.

  • Theoretical Studies on the Mechanism of Homogeneous Catalytic Olefin Hydrogenation and Amine−Borane Dehydrogenation by a Versatile Boryl-Ligand-Based Cobalt Catalyst. Gaurab Ganguly, Tanmay Malakar, and Ankan Paul, ACS Catal. 2015, 5, 2754−2769.

  • SeD radical as a probe for the measurement of the time variation of the fine-structure constant α and proton-to-electron mass ratio μGaurab Ganguly, Avijit Sen, Manas Mukherjee and Ankan Paul, Phys. Rev. A 90, 012509 (2014).

  • Reactivity of Biomimetic Iron (II)-2-aminophenolate Complexes toward Dioxygen: Mechanistic Investigations on the Oxidative C−C Bond Cleavage of Substituted 2‑Aminophenols. Biswarup Chakraborty, Sourav Bhunya, Ankan Paul, and Tapan Kanti Paine, Inorg. Chem. 2014, 53, 4899−4912.

  • Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide through a Curious Association of Two Molecular Radical Anions. Ambar Banerjee, Gaurab Ganguly, Ravi Tripathi, Nisanth N. Nair, and Ankan Paul, Chem. Eur. J. 2014, 20, 6348 – 6357.

  • Unfolding the crucial role of a nucleophile in Ziegler–Natta type Ir catalyzed polyaminoborane Formation. Sourav Bhunya, Tanmay Malakar and Ankan Paul, Chem. Commun., 2014, 50, 5919-5922.

  • Dramatic reduction in the activation barrier for dinitrogen splitting using amine–borane as a hydrogen carrier: insights from the DFT study. Tanmay Malakar and Ankan Paul, Chem. Commun, 2014, 50, 2187-2189.

  • A Metal-Free Strategy to Release ChemisorbedH2 from Hydrogenated Boron Nitride Nanotubes. Lisa Roy, Sourav Bhunya, and Ankan Paul, Angew. Chem. Int. Ed. 2014, 53, 12430 –12435.

  • Self-Assembly of Carboxylic Acid Appended Naphthalene Diimide Derivatives with Tunable Luminescent Color and Electrical Conductivity. Mijanur Rahaman Molla, Dominik Gehrig, Lisa Roy, Valentin Kamm, Ankan Paul, Fr_d_ric Laquai, and Suhrit Ghosh, Chem. Eur. J. 2014, 20, 760 – 771.

  • The Role of Solvent and of Species Generated in Situ on the Kinetic Acceleration of Aminoborane Oligomerization. Tanmay Malakar, Lisa Roy, and Ankan Paul. Chem. Eur. J. 2013, 19, 5812 – 5817.

  • Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies. Sourav Bhunya, Ambar Banerjee, Ravi Tripathi, Nisanth N. Nair and Ankan Paul, Chem. Eur. J. 2013, 19, 17673 – 17678.

  • Theoretical Insights on the Effects of Mechanical Interlocking of Secondary Amines with Polyether Macrocycles for Frustrated-Lewis-Pair-Type Hydrogen Activation. Sourav Bhunya and Ankan Paul, Chem. Eur. J. 2013, 19, 11541 – 11546.

  • Copper (II) Complexes of 3,4,5-Trisubstituted Pyrazolates: In Situ Formation of Pyrazole Rings from Different Carbon Centers. Oindrila Das, Tanmay Malakar, Arghya Mandal, Ankan Paul,and Tapan Kanti Paine, Chem. Asian J. 2013, 8, 623 – 629.

  • Breaking the Myth of the Recalcitrant Chemisorbed Hydrogens on Boron Nitride Nanotubes: A Theoretical Perspective. Lisa Roy, Samyak Mittal, and Ankan Paul, Angew. ChemInt. Ed. 2012, 51, 4152 –4156.

  • Changing Lanes from Concerted to Stepwise Hydrogenation: The Reduction Mechanism of Frustrated Lewis Acid–Base Pair Trapped CO2 to Methanol by Ammonia–Borane. Lisa Roy, Paul M. Zimmerman, and Ankan Paul, Chem. Eur. J. 2011, 17, 435 – 439.

  • Hydrogen-Bonding Directed Assembly and Gelation of Donor–Acceptor Chromophores: Supramolecular Reorganization from a Charge-Transfer State to a Self-Sorted State. Anindita Das, Mijanur Rahaman Molla, Ambar Banerjee, Ankan Paul, and Suhrit Ghosh, Chem. Eur. J. 2011, 17, 6061 – 6066.

  • Copper(II) and Nickel(II) Complexes of beta-Aminoketoxime Ligand: Syntheses, Crystal Structures, Magnetism, and Nickel(II) Templated Coupling of Oxime with Nitrile,  Oindrila Das, N. N. Adarsh , Ankan Paul,  Tapan Kanti Paine, Inorg. Chem. 2010, 49, 541−551.

  • Catalytic Dehydrogenation of Ammonia Borane at Ni Monocarbene and Dicarbene Catalysts, Paul M. Zimmerman, Ankan Paul, Charles B. Musgrave Inorg. Chem. 2009, 48, 5418−5433.

  • Annulenes with Mobius twists, Chaitanya S. Wannere, Henry S. Rzepa, B. Christopher Rinderspacher, Ankan Paul, Charlotte S. M. Allan, Henry F. Schaefer III, Paul v. R. Schleyer,  J. Phys. Chem. A, 2009, 113, 11619-11629.  

  • Characterization of the HSiN−HNSi system in its electronic ground state, Maria C. Lind, Frank C. Pickard IV, Justin B. Ingels, Ankan Paul, Yukio Yamaguchi, Henry F. Schaefer III, J. Phys. Chem. A, 2009, 130, 104301-104313.

  • The Role of Free N-Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System, Paul M. Zimmerman, Ankan Paul, Zhiyong Zhang, Charles B. Musgrave, Angew. Chem. Int. Ed. 2009, 4, 2201-2205.       

  • Oligomerization and Autocatalysis of NH2BH2 with Ammonia−Borane, Paul M. Zimmerman, Ankan Paul, Zhiyong Zhang, Charles B. Musgrave Inorg. Chem. 2009, 48, 1069−1081.

  • Pre 2009 (before joining IACS):



Contact Us


Ankan Paul

Phone No. +91-3324734971(Ext 1-779)