1. Bio-inspired homogeneous catalytic reactions

Biological catalysts such as metalloenzymes consists primarily of earth abundant transition metals like Fe, Cu etc. and carry out a variety of reactions which are still challenging on an industrial scale. We try to understand how these mechanisms take place in nature to provide insights for future development of novel man-made catalytic systems with high selectivity and specificity. 

Related publications:

(1) 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.

(2) Computational Mechanistic Insights into Non-noble Metal Catalysed CO2 Conversion

Lisa Roy, Bhaskar Mondal and Shengfa Ye, Dalton Trans. 2020, 49, 16608

(3) 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

(4) 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

(5) 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

(6) 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, pages 197 – 225, Carbon Dioxide Electrochemistry: Homogeneous and Heterogeneous Catalysis, Royal Society of Chemistry, 2020

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Related publications:

(1) 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

(2) 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, 3863

(3) 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

(4) 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.

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Related publications:

(1) 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

(2) 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

(3) Computational design of an Iridium based catalyst for releasing H2 from hydrogenated BN nanotubes

Lisa Roy* and Ankan Paul. Chem. Commun. 2015, 51, 10532-10535

(4) 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

(5) 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

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4. Non-covalent interaction assisted catalysis and aggregation

Non-covalent interactions like π-π interaction, hydrogen bonding, C-H-π interactions, O-H-X interactions, synergistic hydrogen bonding and π conjugation are important physical properties which guide catalysis in small molecules, self-assembly of supramolecules, helical aggregations etc. We utilize theoretical analysis to identify them in potential candidates and predict new molecule and material formation. Our in-silico studies are relevant in the fields of opto-electronics, nanotechnology, medicinal chemistry etc. 

2. Small molecular activations

Small molecules play impactful roles in various metabolic
processes, biogeochemical cycles, etc. The activation of these small molecules are therefore fascinating scientific challenges and massive efforts are devoted to administer their chemistry and transform them into high-valued chemicals and fuels. 
With the help of in-depth computational studies, we try to understand what are the factors that control the rate-determining step of these transformations and how our theoretically obtained insights could be translated into development of newer efficient catalysts. 

3. Gas storage and surface reactions

Storage of gas molecules like H2, CO2 and O2 are vital from the context of renewable energy and sustainable future. There has been a consensus to identify materials that can store significant amount of these gases under milder conditions. Physisorption on metal organic frameworks or porous materials are promising which ensures desired gas intake on the adsorption sites. Our research is therefore focused on identification of porous materials for storage and appropriate catalysts for their removal in a sustainable way.

Related publications:

(1) Alcohols as Fluoroalkyl Synthons: Ni‐catalyzed Dehydrogenative Approach to Access Polyfluoroalkyl Bis‐indoles

V. Arun, Lisa Roy* and Suman De Sarkar, Chem. Eur. J. 2020, 26, 16649

(2) 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

(3) 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