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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

  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
   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 metadynamicsElectrochim. 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.
, 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
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.
 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.

 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.

   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.

  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 carbonsupported transition metal systems. In Chemical Sensors : Simulation and modeling–Vol. 3 (Ed : Ghenadii Korotcenkov), Momentum Press, New York, USA, 2012