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Rajeev Surendran Assary


Utilize the power of accurate first principles simulations to perform research and development of materials for energy storage and catalysis


Rajeev Assary obtained PhD degree in Computational Chemistry in 2005 from The University of Manchester UK. Dr. Assary held postdoctoral positions in University of Manchester and Northwestern University prior to joining Argonne National Laboratory in 2009. At present, he is a Staff Scientist at Materials Science Division of Argonne National Laboratory. Dr. Assary’s research interests include fundamental and applied aspects of computational modeling based on quantum chemistry in biomass catalysis and beyond lithium ion’ energy storage systems. He has published over 80 papers in peer reviewed journals.  He conducts research as part of Joint Center of Electric Energy Storage (JCESR) and Consortium for Computational Physics and Chemistry (CCPC).

Research Interests

  • First principles Simulations
  • Computational Catalysis
  • Computational Electrochemistry
  • Materials Design

Recent Publications (2019-2015)


  1. Oxidative Decomposition Mechanisms of Lithium Peroxide Clusters: An Ab Initio Study, Rajeev S. Assary, Larry A. Curtiss,  Invited article Molecular Physics, 2019, https://​doi​.org/​10​.​1080​/​00268976​.​2018​.​1559955
  2. A first-principles investigation of gas phase ring opening reaction of furan over HZSM-5 and Ga-substituted ZSM-5, Mingxia Zhou, Lei Cheng, Bin Lu, Larry A. Curtiss, R. S. Assary, Industrial & Engineering Chemistry Research, 2019 , 58, 33, 15127-15133 (cover page)
  3. Theoretical Determination of Size Effects in Zeolite Catalyzed Alcohol Dehydration, Larisa. Kunz, Lintao Bu, Brandon Knottt, Cong Liu, Mark Nimlos, Rajeev S. Assary, Larry A. Curtiss, David Robichaud, Seonah Kim, Catalysts, 2019, 9(9), 700 (Special Issue on Catalytic Fast Pyrolysis)
  4. Accurate Quantum Chemical Energies for 133,000 Organic Molecules, Badri Narayanan, Paul Redfern, Rajeev Assary, Larry Curtiss, Chemical Science, 2019, 10, 7449-7455
  5. An Extremely Durable Redox Shuttle Additive for Overcharge Protection of Lithium-ion Batteries, Jingjing Zhang, Lei Zhu, Bin Hu, Quinton Meisner, Sisi Jiang, Richard Wilson, Ronald Clark, Rajeev S. Assary, Ilya Shkrob, Lu Zhang, Materials Today Energy, 2019
  6. Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations, Logan Ward, Logan ; Ben Blaiszik,  Badri Narayanan, Larry Curtiss, Rajeev Assary, Ian Foster, MRS Communications, 2019, ASAP
  7. A Long-Cycle Life in Li-O2 batteries with Carbon Neutrality, Alireza Ahmadiparidari, Robert E Warburton, Leily Majidi, Mohammad Asadi, Amir Chamaani, Jacob R Jokisaari, Sina Rastegar, Zahra Hemmat, Baharak Sayahpour, Rajeev S Assary, Badri Narayanan, Pedram Abbasi, Paul C Redfern, Anh Ngo, Márton Vörös, Jeffrey Greeley, Robert Klie, Larry A Curtiss, Amin Salehi‐Khojin, Adv. Materials, 2019 (August 22)
  8. High rate and long cycle life in Li-O2 batteries with highly efficient catalytic cathode configured with Co3O4 nanoflower, Zhuo-Liang Jiang, Gui-Liang Xu, Zhou Yu, Tian-Hang Zhou, Wen-Ke Shi, Cong-Shan Luo, Hong-Jun Zhou, Li-Bin Chen, Wen-Jia Sheng, Mingxia Zhou, Lei Cheng, Rajeev S Assary, Shi-Gang Sun, Khalil Amine, Hui Sun, Nano Energy, 2019, 64, October 2019, 103896
  9. Dataset for Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculation, Logan Ward, B. Blaiszik, I. Foster, R. Assary, B. Narayanan, L. Curtiss, Materials Data Facility, http://​dx​.doi​.org/​d​o​i​:​10​.​18126​/​M​2V65Z


  1. Spatially Constrained Organic Diquat Anolyte for Stable Aqueous Flow Batteries, Jinhua Huang, Zheng Yang, Vijayakumar Murugesan, Eric Walter, Aaron Hollas, Baofei Pan, Rajeev S Assary, Ilya A Shkrob, Xiaoliang Wei, Zhengcheng Zhang, ACS Energy Letters, 2019, 3, 2533-2538
  2. Ni-Doping effects on Oxygen Removal over Orthorhombic Mo2C(001) Surface: A Density Functional Theory Investigation. Mingxia Zhou, Lei Cheng, Bin Lu, Jae-Soon Choi, Larry A. Curtiss, Rajeev. S. Assary, Journal of Physical Chemistry C, 2018, 122(3), 1595-1603
  3. Mechanistic insights into the hydrogenolysis of levoglucosanol over bifunctional platinum silica-alumina catalysts, Siddarth Krishna, Rajeev S. Assary, Quinn Rashke, Larry Curtiss, James Dumesic, George W Huber, ACS Catalysis, 2018, 8, 3743-3753
  4. Dual Overcharge Protection and Solid Electrolyte Interphase-improving action in Li-ion Cells containing a Bis-annulated Dialkoxyarene Electrolyte additive, Jingjing Zhang, Ilya A. Shkrob, Rajeev S Assary, Shuo Zhang, Bin Hu, Chen Liao, Zhengcheng Zhang, Lu Zhang, Journal of Power Sources, 2018, 378, 264-267.
  5. Lithium-Oxygen batteries with long cycle life in a realistic air atmosphere, Baharak Sayahpour, Pedram Abbasi, Mohammad Asadi, Anh Ngo, Klas Karis, Jacob R. Jokisaari, Cong Liu, Badri Narayanan, Marc Gerard, Poya Yasaei, Xuan Hu, Arijita Mukherjee, Kah Chun Lau, Rajeev S. Assary, Fatemeh Khalili-Araghi, Robert F. Klie, Larry A. Curtiss, Amin Salehi-Khojin. Nature, 2018. 555, 502-506.
  6. Substituted Thiadiazoles as Energy-Rich Anolytes for Non-aqueous Redox Flow Cells, Jinhua Huangm Wentao Duan, Jingjing Zhang, Ilya Shkrob, Rajeev S. Assary, Liao Chen, Zhengcheng Zhang, Xiaolinag Wei, Lu Zhang, Journal of Materials Chemistry A, 2018, 6, 6251-6254 .
  7. Elucidating Factors Controlling Long-Term Stability of Radical Anions for Negative Charge Storage in Non-aqueous Redox Flow Batteries, Jingjing Zhang, Jinhua Huang, Lilly Robertson, Rajeev S. Assary, Ilya Shkrob, and Lu Zhang. Journal of Physical Chemistry C 2018, 122, 8116-8127.
  8. Identification and Implication of Lithium Superoxide in Li-O2 batteries, Avik Halder,  Hsien-Hau Wang, K. C. Lau, Rajeev S. Assary, Jun Lu, Stefan Vajda, Khalil Amine, Larry Curtiss, ACS Energy Letters, 2018, 3, 1105-1109


  1. Lithium Superoxide Hydrolysis and Relevance to Li-O2 Batteries, H.-H. Wang, Y. J. Lee, R. S., Assary, C. Zhang, X. Luo, P. C. Redfern, J. Lu, Y. L. Lee, D., H. Kim, T-G. Kang, E. Indacochea, K. C. Lau, K. Amine, L. A. Curtiss, Journal of Physical Chemistry C, 2017, 121(18), 9657-9661
  2. Computational Studies of Solubility of LiO2 and Li2O2 in Aprotic Solvents, Lei Cheng, Paul Redfern, Kah Chun Lau, Rajeev S. Assary, Larry A. Curtiss, Accepted Journal of Electrochemical Society, 2017, 164 (11), E3696-E3701.
  3. Annulated Dialkoxybenzenes as Catholyte Materials for Nonaqueous Redox Flow Batteries: Achieving High Chemical Stability through Bicyclic Substitution, Jingjing Zhang, Zheng Yang, Ilya A. Shkrob, Rajeev S. Assary, Siu on Tung, Benjamin
    Silcox, Wentao Duan, Junjie Zhang, Chi Cheung Su, Bin Hu, Baofei Pan, Chen Liao,
    Zhengcheng Zhang, Wei Wang, Larry A. Curtiss, Levi T. Thompson, Xiaoliang Wei, and Lu Zhang, Accepted Advanced Energy Materials, 2017 (DOI: 10.1002/aenm.201701272, Cover story).
  4. Towards Improved Catholyte Materials for Redox Flow Batteries: What Controls Chemical Stability of Persistent Radical Cations?”, Jingjing Zhang, Ilya Shkrob, Rajeev S. Assary, Siu Tung, Benjamin Silcox, Larry Curtiss, Levi Thompson, Lu Zhang, Lu, Journal of Physical Chemistry C, 2017, 121(42), 23347-23358.
  5. The effect of the hydrofluoroether cosolvent structure in acetonitrile-based solvate electrolytes on Li+ solvation structure and Li‒S battery performance, Minjeong, Shin, Heng-Liang Wu, Badri Narayanan, Kimberly See, Rajeev Assary, Zhu Lingyang, Richard Haasch, Shuo Zhang, Zhengcheng Zhang, Larry Curtiss, Andrew Gewirth, ACS Applied Materials and Interphases, 2017, 9, 39357-370


  1. Molecular level understanding of the factors affecting the stability of Dimethoxy benzene Catholyte candidates from First Principle studies, Rajeev S. Assary†, Lu Zhang, Jinhua Huang, Larry A Curtiss, Journal of Physical Chemistry C, 2016, 120, 14531-14538
  2. Mono- and Tri-Ester Hydrogenolysis using Tandem Catalysis. Scope and Mechanism, Tracy L Lohr, Zhi Li, Rajeev S. Assary, Larry A. Curtiss, Tobin J. Marks. Energy Environmental Science 2016, 9, 550-564.
  3. Superoxide(Electro)Chemistry on well-defined Surfaces in Organic environments, J Bostjan Genorio, Jakub S. Jirkovský, Rajeev S. Assary, Dusan Strmcnik, Charles E. Diesendruck, Vojislav R. Stamenkovic,Jeffrey S. Moore,Larry Curtiss, Nenad M. Markovic, Journal of Physical Chemistry C, 2016, 120, 15909-15914
  4. 1,2,3,4-Tetrahydro-6,7-dimethoxy-1,1,4,4-tetramethylnaphthalene as an electrochemically-activated molecular switch for lithium ion coordination, Emily v. Carino, Jakub Staszak-Jirkovsky, Rajeev S. Assary, Fikile R. Brushett, Nenad M. Markovic, Chemistry of Materials, 2016,28, 2529-2539
  5. Synthesis and characterization of pyridine and pyrazine BF3-complexes to understand the redox activity and stability of 1,4-bis-BF3-quinoxaline complex, Etienne Chénard, Andre Sutrisno, Lingyang Zhu, Rajeev S. Assary, Jeffrey A. Kowalski, John L. Barton, Jeffery A. Bertke, Danielle L. Gray, Fikile R. Brushett, Larry Curtiss, and Jeffrey S. Moore, Journal of Physical Chemistry C, 2016, 120, 8461-8471
  6. The lightest organic radical cation for charge storage in redox flow batteries, Huang, Jinhua, Pan, Baofei, Duan, Wentao, Wei, Xiaoliang, Assary, Rajeev, Cheng, Lei, Brushett, Fikile R., Ferrandon, Magali, Liao, Chen, Zhang, Zhengcheng, Wang, Wei, Burrell, Anthony, Curtiss, Larry, Moore, Jeffrey, Shkrob, Ilya, Zhang, Lu, Scientific Reports, 2016, 6, 32102.
  7. Enabling high energy density Li-ion batteries through Li2O activation, Ali Abouimrane, Yanjie Cui, Zonghai Chen, Ilias Belharouak, Hamdi B. Yahia, Huiming Wu, Rajeev Assary, Larry A. Curtiss, and Khalil Amine, Nano Energy, 2016, 27, 196-201
  8. Impact of Backbone Tether Length and Structure on the Electrochemical Performance of Viologen Redox Active Polymers, Mark Burgess, Etienne Chénard, Kenneth Hernández-Burgos, Nagarjuna Gavvalapalli, Rajeev Assary, Jingshu Hui, Jeffrey S. Moore, Joaquín Rodríguez-López, Chemistry of Materials, 2016, 28, 7362-7374
  9. Solvent Effects on Polysulfide Redox Kinetics and Ionic Conductivity in Lithium-Sulfur Batteries, Yet-Ming Chiang, Frank Fan, Menghsuan Sam Pan, Kah Chun Lau, Rajeev Assary, William Woodford, Larry Curtiss, and W. Craig Carter, Journal of The Electrochemical Society, 2016. 163, A 3111-A 3116
  10. A Combined experimental and Computational study of the mechanism of fructose dehydration to 5-hydroxymethyl furfural in dimethyl sulfoxides using Amberlyst 70, PO43-/Niobic acid or sulfuric acid as catalysts, J. Zhang, Anirbhan Das, Rajeev S. Assary, Larry Curtiss, Eric Weitz. Applied Catalysis B, 2016, 181, 874-889


  1. BF3-Promoted electrochemical properties of quinoxaline in propylene carbonate, Emily Carino, Charles E. Diesendruck, Larry A. Curtiss, Rajeev S. Assary, Fikile R. Brushett, RSC Advances 2015, 18822-18831
  2. Liquid Redox Active Molecules towards Non-Aqueous Flow Battery, Jinhua Huang, Lei Cheng, Rajeev S. Assary, Anthony K. Burrell, Larry A. Curtiss, Lu Zhang, Advanced Energy Materials, 2015, 5, 1401782
  3. Accelerating Electrolyte Discovery by High Throughput Screening, Lei Cheng, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Larry Curtiss, Kristin Persson, Journal of Physical Chemistry Letters 2015, 6(2), 283-291, (Cover story)
  4. Thermodynamically Leveraged Tandem Catalysis for Ester RC(O) O-R’ Bind Hydrogenolysis. Scope and Mechanism, Tracy L Lohr, Zhi Li, Rajeev S. Assary, Larry A. Curtiss, Tobin J. Marks. ACS Catalysis, 2015, 5, 3675-3679.
  5. Water as promoter and catalyst in dioxygen electrochemistry at aqueous and organic electrified interfaces, Jakub S. Jirkovski, Ram Subbaraman, Dusan Strmcnik, Katharine L. Harrison, Charles E. Diesendruck, Rajeev Assary, Otakar Frank, Lukáš Kobr, Gustav K. H. Wiberg, Bostjan Genorio, Vojislav R. Stamenkovic, Larry Curtiss, Jeffrey S. Moore, Kevin R. Zavadil, and Nenad M. Markovic, ACS Catalysis, 2015, 5, 6600-6607
  6. Catalytic upgrading of biomass-derived compounds via C-C coupling reactions: Computational and experimental studies of furan and acetaldehyde reactions in HZSM-5, Cong Liu, Tabatha Evans, Lei Cheng, Mark Nimlos, Calvin Mukarakate, David Robiachaud, Rajeev S. Assary†, and Larry A. Curtiss, Journal of Physical Chemistry C, 2015, 119, 24025-24035
  7. Evolutionary Design of Low-Molecular Weight Organic Anolyte Materials for Applications in Non-Aqueous Redox Flow Batteries, Christo Sevov, Rachel Brooner, Etienne Chenard, Rajeev S. Assary, Jeffrey Moore, Joaquin R. Lopez, Melanie Sanford, Journal of American Chemical Society, 2015, 137, 14465-14472


Book Chapters

  1. Aprotic Electrolytes in Li-Air Batteries, Kah Chun Lau, Rajeev S. Assary, Larry Curtiss, Modern Aspects of Electrochemistry, Electrolytes for Li and Li-Ion Batteries 2014, Vol 58, 445-466
  2. Molecular Level understanding of the Interactions between Reaction Intermediates of Li-S energy storage systems and the Ether Solvents Rajeev S. Assary, Larry A. Curtiss. Lithium Sulfur Batteries (Chapter 4), Wiley Books, 2019