After Joining ICT-IOCB

24. Unconventional Ethereal Solvents in Organic Chemistry: A Perspective on Applications of 2-Methyltetrahydrofuran, Cyclopentyl Methyl Ether, and 4-Methyltetrahydropyran

Rachel Bijoy, Pratibha Agarwala, Lisa Roy, Bhaskar N. Thorat*, Org. Process Res. Dev., 2021, DOI:10.1021/acs.oprd.1c00246 [Link]


23. Stimuli-Responsive Luminescent Supramolecular Assemblies and Co-assemblies by Orthogonal Dipole-Dipole Interaction and Halogen Bonding

Akshoy Jamader, Ajeet Kumar Singh, Lisa Roy,* Anindita Das*, J. Mater. Chem. C, 2021, 9, 11893-11904. [Link]


22. The Csp-Csp Bond Cleavage and Fragments Coupling: Transition Metal-Free “Extrusion and Recombination” Approach towards Synthesis of 1,2-Diketones

Raghuram Gujjarappa, Nagaraju Vodnala, Ashish Kandpal, Lisa Roy, Sreya Gupta, Chandi Charan Malakar*, Org. Chem. Front. 2021, 8, 5389-5396. [Link]


21. Organophotoredox-catalyzed redox-neutral cascade involving N-(acyloxy)phthalimides and maleimides

Sanju Das, Sushanta Kumar Parida, Tanumoy Mandal, Sudhir Kumar Hota, Lisa Roy*, Suman De Sarkar* and Sandip Murarka*, Org. Chem. Front. 2021, 8, 2256 - 2262. [Link]

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20. Computational Investigation of the Mechanism of FLP Catalyzed H2 Activation and Lewis Base Assisted Proton Transfer

Munia Sultana, Ankan Paul and Lisa Roy*, ChemistrySelect. 2020, 5, 13397-13406. (Selected for Special Issue: Catalysis) [Link]


19. Computational Mechanistic Insights into Non-noble Metal Catalysed CO2 Conversion

Lisa Roy, Bhaskar Mondal and Shengfa Ye*, Dalton Trans. 2020, 49, 16608 – 16616. (Selected for the themed collection: 2020 Frontier and Perspective articles)[Link]


18. Alcohols as Fluoroalkyl Synthons: Ni‐catalyzed Dehydrogenative Approach to Access Polyfluoroalkyl Bis‐indoles

V. Arun, Lisa Roy*, Suman De Sarkar*, Chem. Eur. J. 2020, 26, 16649 – 16654. [Link]

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17. Theoretical investigation of an acid catalyst for viable release of H2 from BN nanotubes: A local pair natural orbital coupled cluster approach

Lisa Roy*, Int. J. Quantum Chem. 2020, 120, e26257. [Link]


16. Unravelling the possibility of hydrogen storage on naphthalene dicarboxylate-based MOF linkers: a theoretical perspective

Pratibha Agarwala, Saswat Kumar Pati and Lisa Roy*, Mol. Phys. 2020, 118, e1757169. (Invited for a Special Issue: MQM2019) [Link]


15. Structurally Tunable pH-Responsive Luminescent Assemblies from Halogen Bonded Supra-π-Amphiphiles

Akshoy Jamadar, Chandan Kumar Karan, Lisa Roy and Anindita Das*, Langmuir 2020, 36, 3089. [Link]


14. Theoretical Identification of the Factors Governing the Reactivity of C‐H Bond Activation by Non‐Heme Iron(IV)‐Oxo Complexes

Lisa Roy*, ChemPlusChem 2019, 84, 893. (Selected for ChemPlusChem Readers' Choice) [Link] 

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From PhD and Postdoc

13. Reduction of CO2 by a Masked Two-Coordinate Cobalt(I) Complex and Characterization of a Proposed Oxodicobalt(II) Species

Lisa Roy, Malik H. Al-Afyouni, Daniel E. DeRosha, Bhaskar Mondal, Ida M. DiMucci, Kyle M. Lancaster, Jason Shearer, Eckhard Bill, William W. Brennessel, Frank Neese, Shengfa Ye* and Patrick L. Holland*. Chem. Sci. 2019, 10, 918. (Selected for the themed collection: Celebrating the Chemical Sciences in India - Leaders in the Field Symposium 2020) [Link]


12. Theoretical Insights into the Nature of Oxidant and Mechanism in the Regioselective Syn-dihydroxylation of an Alkene with a Rieske oxygenase inspired Iron Catalyst

Lisa Roy*, ChemCatChem 2018, 7, 3683. [Link]


11. Lewis Acid Promoted Hydrogenation of CO2 and HCOO-  by Amine Boranes: Mechanistic Insight from a Computational Approach

Lisa Roy*, Boyli Ghosh and Ankan Paul*. J. Phys. Chem. A 2017, 121, 5204. [Link]


10. Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster

Marie Bergner, Lisa Roy, Sebastian Dechert, Frank Neese, Shengfa Ye* and Franc Meyer*. Angew. Chem. Int. Ed. 2017, 56, 4882. (Selected as HOT Paper) [Link]


9. High‐Valent Iron‐Oxo and‐Nitrido Complexes: Bonding and Reactivity

Bhaskar Mondal, Lisa Roy, Frank Neese and Shengfa Ye*. Isr. J. Chem. 2016, 56, 763. (Invited for a Special Issue: New Frontiers in Bioinorganic Chemistry) [Link]


8. Mechanistic Details of Ru-bispyridylborate complex catalyzed dehydrogenation of ammonia-borane: The Role of pendant Boron Ligand in catalysis

Sourav Bhunya, Lisa Roy and Ankan Paul*. ACS Catal. 2016, 6, 4068. [Link]


7. 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. (Selected as Frontispiece) [Link]


6. Computational design of an Iridium based catalyst for releasing H2 from hydrogenated BN nanotubes

Lisa Roy* and Ankan Paul*. Chem. Commun. 2015, 51, 10532. [Link]


5. A metal free strategy to release chemisorbed H2 from hydrogenated Boron Nitride nanotubes

Lisa Roy, Sourav Bhunya and Ankan Paul*. Angew. Chem. Int. Ed. 2014, 53, 12430.  (Selected for Special Issue: Nanotechnology & Nanomaterials, Nanotoxicology & Nanomedicine) [Link]


4. 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*, Frederique Laquai and Suhrit Ghosh*. Chem. Eur. J. 2014, 20, 760. [Link]


3. 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. [Link]


2. Breaking the Myth of the Recalcitrant Chemisorbed Hydrogens on Boron Nitride Nanotubes: A Theoretical Perspective

Lisa Roy, Samyak Mittal and Ankan Paul*. Angew. Chem. Int. Ed. 2012, 51, 4152. [Link]

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1. 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. [Link]

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Invited Book Chapter

Theoretical Approach to Homogeneous Catalytic Reduction of CO2: Mechanistic Understanding to Build New Catalysts

Lisa Roy, Bhaskar Mondal, Frank Neese and Shengfa Ye. Chapter 5, Carbon Dioxide Electrochemistry: Homogeneous and Heterogeneous Catalysis, pp- 197 - 225, 2020, Royal Society of Chemistry [Link]


25. Trifluoroethanol as a Unique Additive for the Chemoselective Electrooxidation of Enamines to Access Unsymmetrically Substituted NH-Pyrroles

Mrinmay Baidya, Debabrata Maiti, Lisa Roy*, Suman De Sarkar*, Angew. Chem. Int. Ed., 2021, DOI:10.1002/anie.202111679 [Link]