21. 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]

20. 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] (Invited Book Chapter)

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]

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] 

Before Joining ICT-IOCB

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]

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]