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Journal Articles:   • Bhola K., Trinh Q. T., Liu D., Liu Y.*, Mushrif S. H.* Insights into the role of water and surface OH species in methane activation on Copper oxide: A Combined theoretical and experimental study. Catal. Sci. Tech.., 2023, Just    Accepted  Link • Calderon J.C.V., Mushrif S. H.* Energetics of acid-catalyzed biomass reactions: How and why does the solvent model matter? React. Chem. Eng., 2023, Just Accepted  Link • Akmach D., Bathla S., Tran C. C., Kaliaguine S., Mushrif S. H.* Transition metal carbide catalysts for Upgrading lignocellulosic biomass-derived oxygenates: A review of the experimental and computational investigations into     structure-property relationships. Catalysis Today, 423, 2023, 114285  Link •  Wu S., Jiang S., Liu S-Q., Tan X., Chen N., Luo, J., Mushrif S. H., Cadien K., Li Z. Single Cu–N4 sites enable atomic Fe clusters with high-performance oxygen reduction reactions. Energy Environ. Sci., 2023,16, 3576-3586. Link •  Padmanathan A., Vaidya R., Mushrif S. H.* Does the presence of lignin affect the pyrolytic decomposition of cellulose? A condensed phase computational investigation. Sustainable Energy & Fuels, Accepted, 2023  Link •  Beck S., Mushrif S. H.* Novel lignin polymerization pathway leading to branching in the structure. Org. Biomol. Chem., Advance Article, 2023  Link •  Bahry T., Jiang S., Jonnalagadda U., Liu W., Teychene B., Jerome F., Mushrif S. H.*, Amaniampong P. N.* Water-assisted sonochemically-induced demethylenation of benzyl alcohol to phenol over a structurally stable cupric     oxide catalyst. Catal. Sci. Technol., 2023,13, 2982-2993. Link •  Jiang S., Mushrif S. H.* Determining surface specific Hubbard-U corrections and identifying key adsorbates on Nickel and Cobalt oxide catalysts. Phys. Chem. Chem. Phys., Accepted, 2023  Link •  Calderon J. C. V., Arora J. S., Mushrif S. H.* Mechanistic Investigation into the Formation of Humins in Acid-Catalyzed Biomass Reactions. ACS Omega, In print, 2022  Link • Bathla S., Tran C. C., Kaliaguine S., Mushrif S. H.*Doping an Oxophilic Metal into a Metal Carbide: Unravelling the Synergy between the Microstructure of the Catalyst and Its Activity and Selectivity for Hydrodeoxygenation.     ACS Catal. 2022, 12, 22, 13980–13998. Link •  Beck S., Choi P., Mushrif S. H.* Physiochemical Interactions within Lignocellulose Biomass and their Importance in Developing Solvent Based Deconstruction Methods. React. Chem. Eng., Accepted, 2022 Link •  Beck S., Choi P., Mushrif S. H.* Origins of covalent linkages within the lignin–carbohydrate network of biomass. Phys. Chem. Chem. Phys., In press, 2022 Link •  Padmanathan A. M. D., Mushrif S. H.* Pyrolytic activation of cellulose: energetics and condensed phase effects. React. Chem. Eng.,7, 1136-1149, 2022 Link •  Calderon J. C. V., Jiang S., Mushrif S. H.* Understanding the Effect of Solvent Environment on the Interaction of Hydronium Ion with Biomass Derived Species: A Molecular Dynamics and Metadynamics Investigation.     ChemPhysChem, 22, 2222-2230, 2021 Link •  Jose N. A.*, Varghese J. J., Mushrif S. H., Zeng H. C., Lapkin A. L.  Assembly of Two-Dimensional Metal Organic Framework Superstructures via Solvent-Mediated Oriented Attachment. J. Phys. Chem. C, 125, 22837–22847,     2021 Link •  Mohan O., Shambhawi S., Xu R., Lapkin A. A.*, Mushrif S. H.* Investigating CO2 Methanation on Ni and Ru: DFT Assisted Microkinetic Analysis.  ChemCatChem 13, 2420-2433, 2021 Link •  Mohan O., Xu R., Mushrif S. H.* Novel Nickel-Based Single-Atom Alloy Catalyst for CO2 Conversion Reactions: Computational Screening and Reaction Mechanism Analysis. J. Phys. Chem. C 125, 4041-4055, 2021 Link •  Dwivedi S., Mata J., Mushrif S. H., Chaffee A. L., Tanksale A.* Molecular Clustering in Formaldehyde–Methanol–Water Mixtures Revealed by High-Intensity, High-q Small-Angle Neutron Scattering. J. Phys. Chem. Lett. 12,     480–486, 2021 Link •  Tran C. C., Mohan O., Banerjee A., Mushrif S. H.*, Kaliaguine S.* A Combined Experimental and DFT Investigation of Selective Hydrodeoxygenation of Guaiacol over Bimetallic Carbides. Energy Fuels, 34, 12, 16265–16273,     2020  Link •  Sattari F., Tefera D., Sivaramakrishnan K., Mushrif S. H., Prasad V.* Chemoinformatic Investigation of the Chemistry of Cellulose and Lignin Derivatives in Hydrous Pyrolysis. Ind. Eng. Chem. Res., 59, 25, 11582–11595, 2020     Link •  Mohan O., Shambhawi S., Lapkin A. A.*, Mushrif S. H.* Investigating methane dry reforming on Ni and B promoted Ni surfaces: DFT assisted microkinetic analysis and addressing the coking problem. Catal. Sci. Technol.,     10, 6628-6643, 2020  Link •  Orupattur N. V., Mushrif S. H., Prasad V.* Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods. Comput. Mater. Sci., 174, 109474, 2020 Link •   Dwivedi S., Mushrif S. H., Chaffee A., Tanksale A*. Solvation behaviour and micro-phase structure of formaldehyde-methanol-water mixtures. J. Mol. Liq., 301, 112444, 2020 Link •   Hassan-Legault K., Mohan O., Mushrif S. H. Molecular insights into the activity and stability of popular methane reforming catalysts using quantum mechanical tools. Curr. Opin. Chem. Eng., 26, 38-45, 2019 Link •   Quiroz N. R., Padmanathan A. M. D., Mushrif S. H., Vlachos D. G. Understanding the acidity of molten salt hydrate media for cellulose hydrolysis by combining kinetic studies, electrolyte solution modeling, molecular      dynamics simulations and C-NMR experiments. ACS Catal., 9, 11, 10551–10561, 2019 Link •   Wongpinyochit T., Vassileiou A. D., Gupta S., Mushrif S. H., Johnston B. F., Seib P. F. Unreaveling the impact of high-order silk structures on molecular drug binding and release behaviors. J. Phys. Chem. Lett. 10,      4278–4284, 2019 Link •   Mohan O., Thang Q. T., Banerjee A., Mushrif S. H. Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods.  Molecular Simulation. 45, 1163-1172, 2019 Link •   Ansari K. B., Arora J., Chew J. W., Dauenhauer P. J.,  Mushrif S. H. Fast Pyrolysis of Cellulose, Hemicellulose, and Lignin: Effect of Operating Temperature on Bio-oil Yield and Composition and Insights into the Intrinsic      Pyrolysis Chemistry.  Ind. Eng. Chem. Res. 58, 15838-15852, 2019 Link •   Arora J., Ansari K. B., Chew J. W., Dauenhauer P. J.,  Mushrif S. H. Unraveling the Catalytic Influence of Naturally Occurring Salts on Biomass Pyrolysis Chemistry Using Glucose as a Model Compound: A Combined      Experimental and DFT Study.  Catal Sci. Tech. 9, 3504-3524, 2019 Link •   Varghese J. J., Cao L., Robertson C., Yang Y., Gladden L. F., Lapkin A. A., Mushrif S. H. Synergistic Contribution of the Acidic Metal Oxide-Metal Couple and Solvent Environment in the Selective Hydrogenolysis of Glycerol: a      Combined Experimental and Computational Study Using ReOx-Ir as the Catalyst.  ACS Catal. 9, 485-503, 2018 Link •   Varghese J. J., Mushrif S. H. Origins of Complex Solvent Effects on Chemical Reactivity and Computational Tools to Investigate Them: A Review.  React. Chem. Eng. 4 (2), 165-206, 2018 Link •   Thang Q. T., Bhola K., Amaniampong P., Jerome F., Mushrif S. H. Synergistic application of XPS and DFT to investigate metal oxide catalysis.  J. Phys. Chem. C. 122, 22397-22406, 2018 Link •   Arora J. S., Chew J. W., Mushrif S. H. Influence of alkali and alkaline earth metals on the cleavage of glycosidic bond in biomass pyrolysis: A DFT study using cellobiose as a model compound. J. Phys. Chem. A. 122,      7646-7658, 2018 Link •   Banerjee A., Mushrif S. H. Investigating reaction mechanisms for furfural hydrodeoxygenation on Ni and the effect of boron doping on the activity and selectivity of the catalyst. J. Phys. Chem. C. 122, 18383-18394,      2018 Link •  Varghese J. J., Saravanan B., Vach H., Peslherbe G. H., Mushrif S. H. First-principles investigation of the coupling induced dissociation of methane and its transfromation to ethane and ethylene. Chem. Phys. Lett., 708,     21-27,2018 Link •  Amaniampong P., Quang T. T., Varghese J. J., Jerome F. Mushrif S. H. Unravelling the mechanism of the oxidation of glycerol to dicarboxylic acids over a sonochemically synthesized copper oxide catalyst. Green Chemistry,     20, 2730-2741, 2018 Link •  Ansari K. B., Arora J., Chew J. W., Dauenhauer P. J., Mushrif S. H. Effect of temperature and transport on the yeild and composition of pyrolysis derived bio-oil from glucose. Energy & Fuels, 32, 6008-6021, 2018 Link •  Gupta S., Lim T. M., Mushrif S. H. Insights into the solvation of vanadium ions in the vanadium redox flow battery electrolyte using molecular dynamics and metadynamics.  Electrochim. Acta, 270, 471-479, 2018 Link •  Bhola K., Varghese J. J., Dapeng L., Yan L., Mushrif S. H. The influence of Hubbard U parameter in simulating adsorption and reactivity on CuO: A combined theoretical and experimental study. J. Phys. Chem. C. 121,     21343-21353, 2017 Link •  Varghese J. J., Mushrif S. H.Insights into the C-H Bond Activation on NiO Surfaces: The Role of Nickel and Oxygen Vacancies and of Low Valent Dopants on the Reactivity and Energetics. J. Phys. Chem. C.121, 17969-17981,     2017 Link •  Banerjee A., Mushrif S. H. Reaction pathways for the deoxygenation of biomass pyrolysis derived bio-oil on Ru: A DFT study using furfural as a model compound. ChemCatChem. 9 (14), 2828-2838, 2017 Link •  Thang Q. T., Banerjee A., Yang Y., Mushrif S. H. Subsurface boron doped copper for methane activation and coupling: First principles investigation of the structure, activity and selectivity of the catalyst. J. Phys. Chem. C.     121, 1099-1112, 2017 Link • Amaniampong P. N., Quang T. T., Li K., Mushrif S. H., Yang Y. Porous structured CuO-CeO2 nanospheres for the direct oxidation of cellobiose and glucose to gluconic acid. Catal. Today. 306, 172-182, 2017 Link •  Li K., Yan Y., Zhao J., Jia X., Mushrif S. H., Yang Y. Understanding the role of hydrogen bonding in Bronsted acidic ionic-liquid catalyzed transesterification: A combined theoretical and experimental investigation. Phys. Chem.     Chem. Phys.,18, 32723-32734, 2016. Link •  Efrem A., Wang K., Amaniampong P. N., Yang C., Gupta S. Bohra H., Mushrif S. H., Wang M. Direct arylation polymerization towards a narrow bandgap conjugated microporous polymer with hierarchical porosity. Polym.     Chem., 7, 4862-4866, 2016. Link •  Bahmanpour A. M., Hoadley A., Mushrif S. H., Tanksale A. Hydrogenation of carbon monoxide into formaldehye in liquid media. ACS Sustainable Chem. Eng., 4, 3970-3977, 2016. Link •  Thang Q. T., Nguyen A. V., Huynh D.C., Pham T. H., Mushrif S. H. Mechanistic insights into the catalytic elimination of tar and the Promotional effect of Boron on it: First principles study using Toluene as a model     compound. Catal. Sci. & Tech., 6, 5871-5883, 2016. Link •  Gupta S., Li T. M., Wai N., Mushrif S. H.Force-field parameters for vanadium ions (+2, +3, +4, +5) to investigate their interactions within the vanadium redox flow battery electrolyte solution. J. Mol. Liq., 215, 596-602, 2016.      Link •  Varghese J. J., Thang Q. T., Mushrif S. H. Insights into the synergistic role of metal -lattice oxygen site pairs in four centered CH bond activation of methane: The case of CuO. Catal. Sci. & Tech.,6, 3984-3996, 2016. Link •  Chethana B. K., Lee D., Mushrif S. H. First principles investigation into the metal catalysed 1,2 carbon shift reaction for the epimerization of sugars. J. Mol. Cat. A: Chemical, 410, 66-73, 2015. Link •  Thang Q. T. Chethana B. K., , Mushrif S. H. Adsorption and reactivity of cellulosic aldoses on transition metals. J. Phys. Chem. C., 119, 17137-17145, 2015. Link •  Li K., Yang Z., Zhao J., Lei J., Jia X., Mushrif S. H., Yang Y. Mechanistic and Kinetic study for biodiesel production catalyzed by an efficient pyridinium based ionic liquid. Green Chem., 17, 4271-4280, 2015. Link •   Amaniampong P. N., Trinh Q. T. ,Wang B., Borgna A., Yang Y., Mushrif S. H. Biomass oxidation: Formyl C-H bond activation by the surface lattice oxygen of regenerative CuO nanoleaves.  Angew. Chemie. Int. Ed., 54,      8928-8933, 2015. Link  •  Varghese J. J., Mushrif S. H.,First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics, geometric and electronic effects. J. Chem. Phys., 142, 184308,      2015. Link •  Vasudevan V., Mushrif S. H.,Force field parameters for N,N-Dimethylformamide (DMF) revisited: Improved prediction of bulk properties and complete miscibility in water. J. Mol. Liq., 208, 338-342, 2015. Link •  Vasudevan V., Mushrif S. H., Insights into the solvation of glucose in water, dimethyl sulfoxide (DMSO), tetrahydrofuran (THF) and N,N-Dimethylformamide (DMF) and its possible implications on the conversion of glucose      to platform chemicals. RSC Adv., 5, 20756-20763, 2015. Link •  Amaniampong P. N., Jia X., Wang B., Mushrif S. H., Borgna A., Yang Y. Catalytic oxidation of cellobiose over TiO2 supported gold-based bimetallic  nanoparticles. Catal. Sci. & Tech., 5, 2393-2405, 2015. Link  • Chethana B. K., Mushrif S. H., Bronsted and Lewis acid sites of Sn-beta zeolite, in combination with the borate salt, catalyze the epimerization of glucose. A density functional theory study. J. Catal., 323, 158-164, 2015.      Link •  Yang C., Trinh Q. T. ,Wang X., Tang Y., Wang K., Huang S., Chen X., Mushrif S. H., Wang M. Crystallization-Induced Red Emission of a Facilely Synthesized Biodegradable Indigo Derivative. Chem. Comm., 51, 3375-3378, 2015.     Link  •  Mushrif S. H., Varghese J. J., Chethana B. K., Solvation Dynamics and Energetics of Intramolecular Hydride Transfer Reactions in Biomass Conversion. Phys. Chem. Chem. Phys., 17, 4961-4969, 2015. Link •  Mushrif S. H., Vasudevan V., Chethana B. K., Boddu V., Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective. Chem. Eng. Sci., 121, 217-235, 2015.      Link •   Amaniampong P. N., Booshehri A. Y., Jia X., Dai Y., Wang B., Mushrif S. H., Borgna A., Yang Y. High-temperature reduction improves the activity of rutile TiO2 nanowires-supported gold-copper bimetallic nanoparticles for      cellobiose to gluconic acid conversion. App. Catal. A: Gen., 505, 16-27, 2015. Link •  Mushrif S. H., Varghese J. J., Vlachos D. G., Insights into the Cr(III) catalysed isomerization of glucose to fructose in the presence of water using ab initio molecular dynamics. Phys. Chem. Chem. Phys., 16, 19564-19572,         2014. Link •  Si R., Wei L., Wang H., Su D., Mushrif S. H., Chen Y., Extraction of (9,8) single-walled carbon nanotubes by flourene based polymers.  Chemistry: An Asian Journal, 9, 868-877, 2013. Link  •  Choudhary V., Mushrif S. H., Ho C., Andreko A., Nikolakis V., Marinkovic N. S., Frenkel A. I., Sandler S. I., Vlachos D. G. Insights into the Interplay of Lewis and Bronsted Acid Catalysts in Glucose and Fructose Conversion to 5-(Hydroxymethyl)furfural and Levulinic Acid in Aqueous Media. Accepted in J. Amer. Chem. Soc., 135, 3997 - 4006, 2012. Link • Nikolakis V., Mushrif S. H., Herbert B., Booksh, K., Vlachos D. G. Frucotse–Water–Dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations. J. Phys. Chem. B, 116, 11274-11283, 2012. Link • Mushrif S. H., Caratzoulas S., Vlachos D. G. Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: A molecular dynamics investigation. Phys. Chem. Chem. Phys., 14, 2637-2644, 2012. Link • Mettler M. S., Mushrif S. H., Paulsen A. D., Javadekar A. D., Vlachos D. G., Dauenhauer P. J. Revealing pyrolysis chemistry for biofuels production: Conversion of cellulose to furans and small oxygenates. Energy Environ. Sci., 5, 5414-5424, 2012. Link • Mushrif S. H., Peslherbe G. H., Rey A. D. The dynamics and energetics of hydrogen adsorption and migration on a carbon supported palladium cluster. J. Mater. Chem., 20, 10503-10510, 2010. Link • Mushrif S. H., Peslherbe G. H., Rey A. D. Towards understanding palladium doping of carbon supports: A first-principles molecular dynamics investigation. J. Mater. Chem., 20, 6859-6862, 2010. Link • Mushrif S. H., Rey A. D. An Integrated Model for Adsorption Induced Strain in Microporous Solids. Chem.  Eng.  Sci., 64, 4744-4753, 2009. Link • Mushrif S. H., Peslherbe G. H., Rey A. D. First Principles Calculations of the Palladium(II) Acetylacetonate Crystal Structure. Chem. Phys. Lett., 465, 63-66, 2008. Link • Mushrif S. H., Phoenix A. V. The Effect of PR Binary Interaction Parameters on the Predicted Multiphase Behavior of Selected Binary Systems. Ind. Eng.Chem. Res., 47, 6280-6288, 2008. Link • Mushrif S. H., Rey A. D., Tekinalp H. Effect of Metal Salt on the Pore Structure Evolution of Pitch-Based Activated Carbon Microfibers. Ind. Eng. Chem. Res., 47, 3883-3890, 2008. Link • Mushrif S. H., Phoenix A. V. An algorithm to Calculate K- and L-points. Ind. Eng. Chem. Res., 45, 9161 -9170, 2006. Link • Mushrif S. H., Peslherbe G. H., Rey A. D. First-principles Calculations to Unravel the Chemistry of Palladium doped Pitch-based Activated Carbon Fibers. Proceedings of the 8th World Congress of Chemical Engineering, Montréal, QC, Canada, 2009. • Mushrif S. H., Rey A. D. Modeling Heterogeneity of Pitch Based Activated Carbon Fibers using the Adsorption Integral Equation. Proceedings of The International Conference on Carbon 2006, Aberdeen, Scotland, 2P121, 2006. • Mushrif S. H., Phoenix A. V. Calculating K- and L-points: The effect of Cubic Equation of State Binary Interaction Parameters on Calculated K- and L-points and on Binary Phase Diagrams. AIChE Spring National Meeting Conference Proceedings, New Orleans, LA, USA, 881-901, 2004.   Books/Book Chapters: • Pandharipande S. L., Mushrif S. H. Process Calculations, Pune Vidyarthi Griha Prakashan. Pune, India, 2003 • Mushrif S. H., Peslherbe G. H., Rey A. D.  Molecular modeling: Application to hydrogen interaction with carbon–supported transition metal systems. In Chemical Sensors : Simulation and modeling–Vol. 3 (Ed : Ghenadii Korotcenkov), Momentum Press, New York, USA, 2012