| Doping an Oxophilic Metal into a Metal Carbide: Unravelling the Synergy between the Microstructure of the Catalyst and Its Activity and Selectivity for HydrodeoxygenationOur work on developing novel catalysts for bio-oil production (student funded
by FES) got accepted in the topmost catalysis journal ACS Catalysis, impact factor = 13.7. This work demonstrated for the first time how novel bimetallic carbide catalysts can overcome the limitations of other conventional catalysts in selectively removing oxygen from bio-oil to make it more stable and usable.T01-Q02 | Publication | 2022-10-01 | Sagar Bathla, "Chi-Cong Tran", "Serge Kaliaguine", Samir Hemant Mushrif |
| Transition metal carbide catalysts for Upgrading lignocellulosic biomass-derived oxygenates: A review of the experimental and computational investigations into structure-property relationshipsT01-Q02 | Publication | 2023-11-01 | Dahi Akmach, Sagar Bathla, Chi-Cong Tran, Serge Kaliaguine, Samir Hemant Mushrif |
| A Combined Experimental and DFT Investigation of Selective Hydrodeoxygenation of Guaiacol over Bimetallic CarbidesT01-Q02 | Publication | 2020-12-01 | Chi-Cong Tran, Ojus Mohan, Arghya Banerjee, Samir Hemant Mushrif, Serge Kaliaguine |
| Understanding Acidity of Molten Salt Hydrate Media for Cellulose Hydrolysis by Combining Kinetic Studies, Electrolyte Solution Modeling, Molecular Dynamics Simulations, and 13C NMR ExperimentsT01-Q02 | Publication | 2019-09-01 | Natalia Rodriguez Quiroz, Samir Hemant Mushrif, Dionisios G Vlachos, Arul Mozhi Devan Padmanathan |
| Novel Nickel-Based Single-Atom Alloy Catalyst for CO 2 Conversion Reactions: Computational Screening and Reaction Mechanism AnalysisT01-Q02 | Publication | 2021-02-01 | Ojus Mohan, Rong Xu, Samir Hemant Mushrif |
| Pyrolytic activation of cellulose: energetics and condensed phase effectsT01-Q02 | Publication | 2022-01-24 | Arul Mozhi Devan Padmanathan, Samir Hemant Mushrif |
| Understanding the effect of solvent environment on the interaction of hydronium ion with biomass derived species: A Molecular Dynamics and Metadynamics investigationT01-Q02 | Publication | 2021-08-13 | Jose Carlos Velasco Calderon, Samir Hemant Mushrif, "Shang Jiang" |
| Investigation of Structure and Dynamics of Confined water, acetone, glycerol and heptane inside Silica Nanostructures, using a combination of Molecular Dynamics and Grand Canonical Monte Carlo SimulationsIn preparation as of May 2023T01-Q02 | Publication | 2021-05-11 | Samir Hemant Mushrif, "Nilesh Orupattur" |
| Mechanistic Investigation into the Formation of Humins in Acid-Catalyzed Biomass ReactionsT01-Q02 | Publication | 2022-11-01 | Jose Carlos Velasco Calderon, Jyotsna S Arora, Samir Hemant Mushrif |
| Origins of covalent linkages within the lignin\textendash carbohydrate network of biomassT01-Q02 University of Alberta | Publication | 2022-01-01 | Seth Beck, Choi, P., Samir Hemant Mushrif |
| Physico-chemical interactions within lignocellulosic biomass and their importance in developing solvent based deconstruction methodsT01-Q02 University of Alberta | Publication | 2022-01-01 | Seth Beck, Choi, P., Samir Hemant Mushrif |
| Does the presence of lignin affect the pyrolytic decomposition of cellulose? A condensed phase computational investigationT01-Q02 | Publication | 2023-01-01 | Arul Mozhi Devan Padmanathan, Rahul Vaidya, Samir Hemant Mushrif |
| Novel lignin polymerization pathway leading to branching in the structureT01-Q02 | Publication | 2023-01-01 | Seth Beck, Samir Hemant Mushrif |
