Skip to main content

Rajeev Surendran Assary

Group Leader/Chemist Molecular Materials Group

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. Rajeev held postdoctoral positions in University of Manchester and Northwestern University prior to joining Argonne National Laboratory in 2009. At present, he is a group leader at Materials Science Division of Argonne National Laboratory. Rajeev also completed Strategic Laboratory Leadership Program (SLLP). Rajeev’s research interests include fundamental and applied aspects of computational modeling based on quantum chemistry and machine learning in catalysis and beyond lithium ion’ energy storage systems. He has published over 125 papers in peer reviewed journals.  During 2013-2023, he conducted research as part of Joint Center of Electric Energy Storage (JCESR). At present, he conducts research as part of Consortium for Computational Physics and Chemistry (CCPC), Center for Steel Electrification by Electrosynthesis (C-STEEL), and DROPLETS

Research Interests

  • Computational Chemistry 
  • Energy Storage and Conversion 
  • AI for Materials Chemistry
  • Biomass Catalysis 

 Publications (2011-2024)

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




  1. Mixed-Anion Contact Ion-Pair Formation Enabling Improved Performance of Halide-Free Mg-Ion Electrolytes, Stefan Ilic, Sydney N. Lavan, Noel J. Leon, Hayu Liu, Akash Jain, Baris Key, Rajeev S. Assary, Chen Liao, Justin G. Conell, ACS Applied Materials & Interfaces, 2024, 16, 1, 435-443 
  2. E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability, Andrew Lee, Sarah N. Elliott, Hassan Harb, Logan Ward, Ian Foster, Larry Curtiss, Rajeev S. Assary, Journal of Chemical Information and Modeling, 2024, in press 
  3. An Integrated High-throughput Robotic Platform and Active Learning Approach for Accelerated Discovery of Optimal Electrolyte Formulations , Juran Noh, Hieu A. Doan, Heather Job, Lily A. Robertson, Lu Zhang, Rajeev S. Assary, Karl Mueller, Vijaykumar Murugugesan, Yangang Liang Nature Communications, 2024, Accepted  2023



  1. Uncovering Novel Liquid Organic Hydrogen Carriers: A Systematic Exploration of Chemical Compound Space using Cheminformatics and Quantum Chemical Methods, Hassan Harb, Sarah Elliot, Logan Ward, Ian Foster, Stephan Klippenstein, Larry A. Curtiss, Rajeev S. Assary, Digital Discovery, 2023, 2, 1813-1830
  2. In silico Discovery of a New Class of Anolyte Redoxmers for Non-aqueous Redox Flow Batteries, Akash Jain, Ilya Shkrob, Hieu A. Doan, Lily A. Robertson, Lu Zhang, Rajeev S. Assary, Digital Discovery, 2023, 2(4), 1197-1208
  3. Mechanistic Insights into the Catalytic Condensation of Methyl Ketones on MgO Surfaces Mingxia Zhou, Larry A. Curtiss, Rajeev S. Assary, Chemical Research in Chinese Universities, 1-7, 2023  (Impact factor: 3.2)
  4. Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning, Naveen K. Dandu, Logan Ward, Rajeev S. Assary, Paul C. Redfern, Larry A. Curtiss, Journal of Physical Chemistry A, 2023, 127, 28, 5914-5920 (Impact factor: 2.9)
  5. Emergent Solvation Phenomena in Non-Aqueous electrolytes with multiple anions, Darren M. Driscoll, Sydney N. Lavan, Milena Zorko, Dusan Strmcnik, M. Balasubramanian, J. G. Connell, Chem 2023 (doi​.org/​1​0​.​1​0​1​6​/​j​.​c​h​e​m​p​r​.​2​0​2​3​.​0​3.021)
  6. Coordination-Dependent Chemical Reactivity of TFSI Anions at a Mg Metal Interface, Venkateshkumar Prabhakaran, Garvit Agarwal, Jason D. Howard, Sungun Wi, V. Shutthanandan, Dan-Thien Ngugen, Luke Soule, Grant E. Johnson, Yi-Sheng Liu, Feipeng Yang, Xuefei Feng, Jinghua Guo, Kie Hankins, Larry A. Curtiss, Karl T. Mueller, Rajeev S. Assary, Vijayakumar Murugesan, ACS Applied Materials & Interfaces, 2023, 15, 5, 7518-7528  (impact factor: 10.393)
  7. Accelerating the Evaluation of Crucial Descriptors for Catalyst Screening via Message Passing Neural Network, Hieu A Doan, Chenyang Li, Logan Ward, Mingxia Zhou, Larry A. Curtiss, Rajeev Assary, Digital Discovery, 2023, 2, 59-68 (Cover image)
  8. An SECM-Based Spot Analysis for Redoxmer-Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces, Raghuram Gaddam, Dipobrato Sarbapalli, Jason Howard, Larry Curtiss, Rajeev S. Assary, Joaquin Rodriguez-Lopez, Chemistry an Asian Journal, 2023 (https://​doi​.org/​1​0​.​1​0​0​2​/​a​s​i​a​.​2​0​2​2​01120)
  9. Colocalized Raman Spectroscopy – _Scanning Electrochemical Microscopy Investigation of Redox-Flow Battery Dialkoxybenzene Redoxmer Degradation Pathways, Andrew S. Danis, Michael J. Counihan, Kendrich O. Hatfield, Jingjing Zhang, Garvit Agarwal, Lu Zhang, Rajeev S. Assary, Joaquin Rodriguez-Lopez, Electrochemical Acta, 2023, 447, 142123.
  10. Active Learning Guided Computational Discovery of Plant-Based Redoxmers for Organic Nonaqueous Redox Flow Batteries, Akash Jain, Ilya Shkrob, Hieu A. Doan, Keir Adams, Jeff Moore, Rajeev S. Assary, ACS Applied Materials & Interfaces, 2023, 15, 50, 58309-58319  (impact factor: 10.393)


  1. Ionic Dynamics of Charge Carrier in Layered Solid Materials for Magnesium Batteries, Chuhong Wang, Tim Mueller, Rajeev S. Assary, Chemistry of Materials 2022, 34, 8769-8776
  2. Mechanistic insights and Rational Design of Ca-doped CeO2 catalyst for Acetic acid Ketonization, M. Zhou, A. Church, M. Cordon, C. Li, R. Hunt, J. Choi, L. Bai, Z. Li, J. Park, M. Hu, L. Curtiss, R. Assary, ACS Sustainable Chemistry & Engineering, 2022, 10, 34, 11068-11077
  3. Probing the electrolyte influence on CO2 reduction in aprotic solvents, Reginaldo Gomes Neto, Chris Birch, Morgan Cencer, Chenyang Li, Seoung-Bum Son, Ira Bloom, Rajeev S. Assary, Chiubueze Amanchukwu, The Journal of Physical Chemistry C, 2022. 126, 32, 13595-13606
  4. Interactions of CO2 Anion Radicals with Electrolyte Environments from first principles simulations, Morgan. M. Cencer, Chenyang Li, Garvit Agarwal, Reginaldo Jose Gomes Neto, Chibueze V. Amanchukwu, Rajeev S. Assary†, ACS Omega, 2022, 7, 21, 18131-38
  5. Mesolytic Cleavage of Homobenzylic Ethers for Programmable End-of-Life Function in Redoxmers, Hai Qian,Michael J. Counihan, Hieu A. Doan, Andrew S. Danis, Worapol Setwipatanachai, Nathan S. Purwanto, Joaquín Rodríguez-López,* Rajeev S. Assary†,* Jeffrey S. Moore*, Journal of Materials Chemistry A, 2022, 10, 7739-7753
  6. A KMnO4 generated colloidal electrolyte for redox mediation and anode protection in a Li-Air battery, S. Rastegar, A. Ahmadiparidari, S. Kumar Sing, C. Zhang, ZZ/ Hemmat, N. Dandu, M. Counihan, M. Bagheri, T. Rojas, L. Majidi, S. Wang, A. Jaradat, R. Assary, P. Redfern, P. Mirbod, S. Tepavcevic, A. Subramanian, A. Ngo, L. Curtiss, A. Salehi-Khojin, ACS Nano, 2022, 16, 11, 18187-18199
  7. Improving Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning, Naveen Dandu, Rajeev S. Assary, Paul Redfern, Logan Ward, Ian Foster, Larry A. Curtiss, The Journal of Physical Chemistry A, 2022, 126, 27, 4528-4536.
  8. Machine Learning for Polymeric Materials, Morgan Cencer, Jeffrey Moore, Rajeev S. Assary, Polymer International, 2022, 71, 537-542,
  9.  Fluorination Enables Concurrent Improvements of a Dialkoxybenzene Based Catholyte Redoxmer for Redox Flow Batteries, Sambasiva R. Bheemireddy, Jingjing Zhang, Garvit Agarwal,Lily A. Robertson, Ilya A. Shkrob, Rajeev S. Assary, Zhengcheng Zhangand Lu Zhang,  ACS Applied Materials & Interfaces, 2022, 14, 25, 28834-28841.



  1. Identification of Active Metal Carbides and Nitrides Catalytic Facets for Hydrodeoxygenation Reactions, Mingxia Zhou, Hieu A. Doan, Larry A. Curtiss, Rajeev Assary†, Journal of Physical Chemistry C, 2021, 125, 16, 8630-8637 (Cover image)
  2. Experimental Protocols for Studying Organic Non-Aqueous Redox Flow Batteries, Min Li, Susan A Odom, Adam R Pancoast, Lily A Robertson, Thomas P Vaid, Garvit Agarwal, Hieu A Doan, Yilin Wang, T. Malsha Suduwella, Sambasiva R Bheemireddy, Randy H Ewoldt, Rajeev S Assary, Lu Zhang, Matthew S Sigman, Shelley D Minteer, ACS Energy Letters, 2021, 6, 11, 3932-3943
  3. Catalytic Activity and Water Stability of the MgO(111) Surface for 2-Pentanone Condensation, X. Huo, D. Conklin, M. Zhou, V. Vorotnikov, R. Assary, S. Purdy, K. Page, Z. Li, K. Unocic, R. Balderas, R. Richards, D. Vardon, , Appl. Catal. B, 2021, 294, 120234.
  4. Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models, L. Ward, N. Dandu, Blaiszik B., Narayanan B., Assary, R., Redfern P., Foster I, Curtiss L., Journal of Physical Chemistry A, 2021, 125, 27, 5990-5998.
  5. Selective Butene Formation in Direct Ethanol C3+ Olefin Valorization over Zn-Y/Beta and Single-atom Alloy Composition Catalysts Using in situ Generated Hydrogen, M. Cordon, J. Zhang, S. Purdy, E. Wegener, K. Unocic, L. Allard, M. Zhou, R. Assary, J. Miller, T. Krause, A. Kropf, C. Yang, D. Liu, Z. Li., ACS Catalysis, 2021 .11, 7193-7209
  6. TEMPO-allegro: Liquid catholyte redoxmers for non-aqueous redox flow batteries, Yuyue Zhao, Jingjing Zhang, Garvit Agarwal, Zhou Yu, Rebecca E. Corman, Yilin Wang, Lily Robertson, Zhangxin Shi, Hieu A Doan, Randy H Ewoldt, Ilya Shkrob, Rajeev S. Assary, Lei Cheng, Venkat Srinivasan, Susan J. Babinec, Lu Zhang, Journal of Materials Chemistry A, 2021, 9, 16769-16775
  7. Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations, Agarwal, Garvit; Howard, Jason David; Prabhakaran, Venkateshkumar; Johnson, Grant; Murugesan, Vijayakumar; Mueller, Karl; Curtiss, Larry; Assary, Rajeev, ACS Applied Materials Interfaces, 2021, 13, 38816-38825.
  8. Crowded Electrolytes Containing Redoxmers in Different States of Charge: Solvation Structure, Properties, and Fundamental Limits on Energy Density, Shkrob, I; Robertson, L; Yu, Z; Assary, R; Cheng, L; Zhang, L; Sarmello, E; Liu, X; Li, T; Kaur, A; Saduwella, M; Odom, S; Wang, Y; Ewoldt, R; Farag, H; Journal of Molecular Liquids,2021, 116533.
  9. Discovery of Energy Storage Molecular Materials using Quantum Chemistry-guided Multi-objective Bayesian Optimization, Agarwal, Garvit; Doan, Hieu; Robertson, Lily; Zhang, Lu; Assary, Rajeev†, , Chemistry of Materials, 2021, 33, 8133-8144 (Cover image)
  10. Critical Role of Structural Order in Bipolar Redox Active Molecules for Organic Redox Flow Batteries, Min, Li; Agarwal, Garvit; Shkrob, Illya; VanderLinder, Ryan; Case, Julia; Prater, Matthew; Rhodes, Zayn; Surendran Assary, Rajeev; Minteer, Shelley; Journal of Materials Chemistry A., 2021, 9, 23563-573
  11. IEEE/ACM Workshop on Machine Learning in High Performance Computing Environments (MLHPC), Logan Ward, Ganesh Sivaraman, J Gregory Pauloski, Yadu Babuji, Ryan Chard, Naveen Dandu, Paul C Redfern, Rajeev S Assary, Kyle Chard, Larry A Curtiss, Rajeev Thakur, Ian Foster, 2021, 9-20
  12. An Electrochemically Activated Nanofilm for Sustainable Mg Anode with Fast Charge Transfer Kinetics, Hui Wang, Jaegeon Ryu, Scott A McClary, Daniel M Long, Mingxia Zhou, Mark H Engelhard, Liangfeng Zou, Joseph Quinn, Paul Kotula, Kee Sung Han, Haiping Jia, Chongmin Wang, Rajeev Surendran Assary, Kevin R Zavadil, Vijayakumar Murugesan, Karl T Mueller, Yuyan Shao,  Journal of Electrochemical Society, 2021, 168, 120519


  1. Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials, Doan, Hieu A; Agarwal, Garvit; Qian, Hai; Counihan, Michael J; Rodríguez-López, Joaquín; Moore, Jeffrey S; Assary, Rajeev S†; Chemistry of Materials, 2020, 32, 6338-6346 (Cover Image)
  2. Effect of Ni Dopant on Furan Activation over Mo2C Surface: Insights from First Principles-Based Microkinetic Modeling, Zhou, Mingxia; Doan, Hieu A; Curtiss, Larry A; Assary, Rajeev S†, Journal of Physical Chemistry C,2020, 124, 5436-5446 (Cover image)
  3. Reversible electrochemical interface of Mg metal and conventional electrolyte enabled by intermediate adsorption,Wang, Hui; Feng, Xuefei; Chen, Ying; Liu, Yi-Sheng; Han, Kee Sung; Zhou, Mingxia; Engelhard, Mark H; Murugesan, Vijayakumar; Assary, Rajeev S; Liu, Tianbiao Leo; ACS Energy Letters, 2020, 5,1, 200-206
  4. Insights into the Interaction of Redox Active Organic Molecules and Solvents with the Pristine and Defective Graphene Surfaces from Density Functional Theory Howard, Jason D; Assary, Rajeev S; Curtiss, Larry A; Journal of Physical Chemistry C, 2020, 124, 2799-2805.
  5. Probing Conformational Evolution and Associated Dynamics of Mg (N (SO2CF3) 2) 2· Dimethoxyethane Adduct Using Solid-State 19F and 1H NMR, Chen, Ying; Jaegers, Nicholas R; Han, Kee Sung; Wang, Hui; Young, Robert P; Agarwal, Garvit; Lipton, Andrew S; Assary, Rajeev S; Washton, Nancy M; Hu, Jian Zhi; Journal of Physical Chemistry C, 2020, 124, 4999-5006.
  6. Quantum Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-Hydrogen Atoms, Dandu, Naveen K; Ward, Logan; Assary, Rajeev S; Redfern, Paul C; Narayanan, Badri; Foster, Ian T; Curtiss, Larry A; Journal of Physical Chemistry A, 2020, 124, 5804-5811 (Cover image)
  7. Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations, Garvit Agarwal, Hieu A. Doan, Rajeev S. Assary†, Journal of Electrochemical Society, 2020, 167, 100545
  8. Anion Association Strength as a Unifying Descriptor for the Reversibility of Divalent Metal Deposition in Non-Aqueous Electrolytes, Connell, Justin G; Zorko, Milena; Agarwal, Garvit; Yang, Mengxi; Liao, Chen; Assary, Rajeev S; Strmcnik, Dusan; Markovic, Nenad M; ACS Applied Materials & Interfaces, 2020, 12, 36137-147
  9. Fluorescence-enabled self-reporting for redox flow batteries, Robertson, Lily; Shkrob, Ilya; Agarwal, Garvit; Zhao, Yuyue; Yu, Zhou; Assary, Rajeev; Cheng, Lei; Moore, Jeffrey; Zhang, Lu; ACS Energy Letters, 2020, 5, 9, 3063-3068
  10. Mechanistic Insights into the Conversion of Bio-renewable Levoglucosanol to Dideoxysugars, Zhou, Mingxia; Krishna, Siddarth; De bruyn, Mario; Weckhuysen, Bert; Curtiss, Larry; Dumesic, James; Huber, George W.; Assary, Rajeev, ACS Sustainable Chemistry and Engineering, 2020, 8, 43, 16339-16439
  11. Competitive Pi-Stacking and H-bond Piling Increase Solubility of Heterocyclic Redoxmers in Flow Batteries, Hao, Yuyue; Sarnello, Erik; Robertson, Lily; Zhang, Jingjing; Shi, Zhangxing; Yu, Zhou; Bheemireddy, Sambasiva; Z, Y; Li, Tao; Assary, Rajeev; Cheng, Lei; Zhang, Zhengcheng; Zhang, Lu; Shkrob, Ilya, Journal of Physical Chemistry B, 2020, 124, 10409-10418
  12.  Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecule, Hao, Yuyue; Sarnello, Erik; Robertson, Lily; Zhang, Jingjing; Shi, Zhangxing; Yu, Zhou; Bheemireddy, Sambasiva; Z, Y; Li, Tao; Assary, Rajeev; Cheng, Lei; Zhang, Zhengcheng; Zhang, Lu; Shkrob, Ilya, Journal of Physical Chemistry B, 2020, 124, 10226-10236



  1. Oxidative Decomposition Mechanisms of Lithium Peroxide Clusters: An Ab Initio Study, Rajeev S. Assary†, Larry A. Curtiss, Invited article, Molecular Physics, 2019, 117, 1459-1468
  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, 13, 308-311
  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, 9, 891-899.
  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, 31, 1902518
  8. High rate and long cycle life in Li-O2 batteries with highly efficient catalytic cathode configured with Co3O4nanoflower, 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, 103896
  9. In situ formed Ir3Li Nanoparticles as Active Cathode Material in Li-Oxygen Batteries, Avik Halder, Anh Ngo, Xiangyi Luo, Hsien-Hau Wang, J. G. Wen,Pedram Abbassi, Mohammad Asadi, Chengji Zhang, Dean Miller,Dongzhou Zhang, Jun Lu, Paul C. Redfern,Kah Chun Lau, Rachid Amine, Rajeev S. Assary, Yun Jung Lee, Amin Salehi-Khojin,Stefan Vajda*, Khalil Amine*, Larry A. Curtiss*, Journal of Physical Chemistry A, 2019, 123, 10047-10056
  10. Dataset for Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculation, Logan Ward, B. Blaiszik, I. Foster, Rajeev S. Assary, Badri Narayanan, Larry Curtiss, Materials Data Facility, http://​dx​.doi​.org/​d​o​i​:​1​0​.​1​8​1​2​6​/​M​2V65Z
  11. Value -Added Chemical Discovery Using Reinforcement Learning, Peihong Jiang, Hieu Doan, S. Madireddy, Rajeev. S. Assary, Prasanna. Balaprakash, NeuroIPS, 2019, arXiv preprint arXiv:1911.07630
  12. Site-specific graph Neural network for predicting protonation energy of oxygenate molecules, Romit Maulik, Rajeev S. Assary, Prasanna Balaprakash, NeuroIPS, 2019 (



  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.
  1. 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.
  1. 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, Xiaoling Wei, Lu Zhang, Journal of Materials Chemistry A, 2018, 6, 6251-6254.
  2. 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.
  3. 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
  1. Computational Studies of Solubility of LiO2 and Li2O2 in Aprotic Solvents, Lei Cheng, Paul Redfern, Kah Chun Lau, Rajeev S. Assary, Larry A. Curtiss, Journal of Electrochemical Society, 2017, 164 (11), E3696-E3701.
  2. 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, Advanced Energy Materials, 2017, 7(21), 1201271 (Cover story).
  3. 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.
  4. 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 Principles studies, Rajeev S. Assary†, Lu Zhang, Jinhua Huang, Larry A Curtiss, Journal of Physical Chemistry C, 2016, 120, 14531-14538
  1. 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.
  2. 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
  3. 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
  4. 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
  5. 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.
  1. 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
  1. 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
  2. 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
  3. 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




  1. Towards a molecular level understanding energetics in Li-S batteries using a non-aqueous electrolyte: A high-level quantum chemical study. Rajeev S. Assary†, Larry A Curtiss, Jeff Moore, Journal of Physical Chemistry C, 2014, 118, 11545-11558.
  2. Molecular level insights into the reactivity of silicon-based ether electrolytes at a Lithium metal anode, Rajeev S. Assary, Jun Lu, Xiangyi Luo, Xiaoyi Zhang, Yang Ren, Huiming Wu, Hassan M. Albishri, D. Abd El-Hady,A.S. Al-Bogami, Larry A. Curtiss, Khalil Amine ChemPhysChem, 2014, 15, 2077-2083.
  3. Rapid Ether and Alcohol C-O Bond Hydrogenolysis Catalyzed by Tandem Tetravalent Metal Triflate + Supported Pd Catalysts, Zhi Li, Rajeev S. Assary, A, Atesin, Larry A. Curtiss, Tobin J. Marks. Journal of American Chemical Society, 2014, 136, 104-107.
  4. Investigation of Thermochemistry Associated with the Carbon-Carbon Coupling reactions of Furan and Furfural using Ab Initio Methods, Cong Liu, Rajeev S. Assary, Larry A. Curtiss, Journal of Physical Chemistry A., 2014, 118, 4392-4404.
  5. Effect of the Size-selective silver clusters on Li2O2 Morphology in Lithium-Oxygen Batteries, Jun Lu, Lei Cheng, Kah Chun Lau, Eric Tyo, Xiangyi Luo, Jianguo Wen, Dean Miller, Rajeev S. Assary, Hau Wang, Paul Redfern, Jin-Bum Park, Yang-Kook Sun, Khalil Amine, Stefan Vajda, and Larry A. Curtiss, Nature Communications 5, 2014,Article number 4895.
  6. Investigation of the Redox Chemistry of Anthraquinone derivatives using density functional study, Jonathan Bachman, Larry A. Curtiss, Rajeev S. Assary†, Journal of Physical Chemistry A, 2014, 118, 8852-8860.
  7. Reduction potential Prediction of Some Aromatic Nitrogen Containing Molecules, Rajeev S. Assary, Fikile R. Brushett, and Larry A. Curtiss, 2014, RSC Advances, 2014, 4, 57442-57451
  8. Conversion of Furfuryl alcohol monomer to oligomers: Thermodynamics and Reaction Pathways of Furfuryl Alcohol Oligomer Formation, Taejin Kim, Rajeev S. Assary, Christopher Marshall, Larry Curtiss, Peter Stair. Catalysis Communications, 2014, 46(10), 66-70
  9. Polymer supported organic catalysts for oxygen reduction in Li-air batteries, Wei Weng, Chris Barlie, Peng Du, Ali Abouimrane, Rajeev S. Assary, Andrew Gewirth, Larry A Curtiss, Khalil Amine, Electrochimica Acta, 2014, 119, 138-143




  1. Reaction Pathways and Energetics of Etheric C-O bond cleavage catalyzed by Lanthanide Triflates, Rajeev S. Assary†, Abdul Rahman C. Atesin, Richard Li, Larry A. Curtiss, and Tobin J. Marks, ACS Catalysis, 2013, 3, 1908-19014.
  2. Interactions of Dimethoxy Ethane with Li2O2 clusters and likely decomposition for Li-O2 batteries, Rajeev S. Assary†, Kah Chun Lau, Khalil Amine, Yan-Kook Sun, Larry A. Curtiss, Journal of Physical Chemistry C, 2013,117, 8041-8090
  3. Exploring Meerwein-Ponndorf-Verley Reduction Chemistry for Biomass Catalysis using First Principles Approach,Rajeev S. Assary†, Larry Curtiss, James A. Dumesic, ACS Catalysis, 2013, 3, 2694-2704.
  4. Oxygen crossover effect at the lithium anode of the Li-O2 batteries using ether-based solvents: Insights from density functional studies and in-situ/ex-situ measurements: Rajeev S. Assary#, Jun Lu#, Peng Du#, Xiangyi Luo, Xiaoyi Zhang, Yang Ren, Khalil Amine, Larry Curtiss, 2013, ChemSusChem, 6, 51-55.
  5. Effect of solvent on Furfuryl alcohol polymerization reaction, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, Catalysis Today, 2013, 205, 60-65.
  6. Magnetism in Lithium-Oxygen Discharge Product, J. Lu, K.C. Lau, Hun-Ji Juang, Z. Zhang, J. Hassoun, J. Schlueter, R. S. Assary, J. Greeley, G. Ferguson, H. H. Wang, J. Hassoun, H. Iddir, J. Zhou, L. Zuin, Y. Hu, Yang-Kook sun, B. Scrosati, L. A. Curtiss, Khalil Amine, ChemSusChem, 2013, 6, 1196-1202. (Cover story)
  7. A Novel Nanoscale Cathode Architecture for Low Charge Overpotentials in Li-O2 Batteries, Jun Lu, Yu Lei,Kah Chun Lau, Xiangyi Luo, Peng Du, Jianguo Wen, Rajeev S. Assary, Ujjal Das, Dean Miller, Jeffrey W. Elam, Yang-Kook Sun, Larry A. Curtiss, Khalil Amine,Nature Communications, 2013, 4, Article Number: 2383.




  1. Glucose to Platform Chemicals (hydroxy-methyl-furfural, furfuryl alcohol, levulinic acid): Understanding the Thermodynamic landscapes of Acid-catalyzed reactions using High-level Ab Initio Methods, Rajeev S. Assary†,Taejin Kim, John Low, Jeff Greeley, Larry A. Curtiss, Physical Chemistry Chemical Physics, 2012, 14, 16603-16611. (Invited, part of Computational Catalysis and Materials for energy production, storage and utilization).
  2. Thermochemistry and reaction barriers for the formation of Levoglucosenone from Cellobiose, Rajeev S. Assary†, Larry A. Curtiss, ChemCatChem, 2012 4,200-205 (cover story).
  3. The electronic structure of lithium peroxide clusters and relevance to lithium-air batteries: K.C. Lau, Rajeev S. Assary, Jeff Greeley, Paul Redfern, Larry A. Curtiss, Journal of Physical Chemistry C, 2012, 116, 23890-96.
  4. Experimental and Theoretical Studies of the Acid-catalyzed conversion of Furfuryl alcohol to Levulinic acid in Aqueous solution, Gretchen Gonzales Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Energy & Environmental Science, 2012, 5, 6981-6989.
  5. Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites, Ricardo Bermejo-Deval, Rajeev S. Assary, Eranda Nikolla, Manuel Moliner, Yuriy Roman-Leshkov, Son-Jong Hwang, Arna Palsdottir, Dorothy Silverman, Raul Lobo, Larry A. Curtiss, Mark E. Davis, Proceedings of National Academy of Science, 2012, 109, 9727-9732.
  6. Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol, Gretchen Gonzalez Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Advance article, Energy & Environmental Science, 2012, 5 (10), 8990-8997.
  7. Comparison of Sugar molecule decomposition through Glucose and Fructose: A High-level quantum mechanical study, Rajeev S. Assary†, Larry A. Curtiss, Energy & Fuels, 2012, 26, 1344-1352.
  8. Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis, Rajeev S. Assary†, Larry A. Curtiss, Chemical Physics Letters, 2012, 541, 21-26.
  9. Brønsted-Evans-Polanyi relationships for C-C bond formation and cleavage in Thiamine-catalyzed enzyme catalysis for 2-keto acids, Rajeev S. Assary†, Linda J. Broadbelt, Larry A. Curtiss, Journal of Molecular Modeling, 2012, 18, 144-150.
  10. Investigation of the Raman Spectra of Organic Chemicals: Combination and Prediction Spectrum Methods, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, Chemical Physics Letters, 2012, 212,210-215.




  1. Mechanistic insights into the decomposition of fructose to hydroxy-methyl-furfural in neutral and acid environments using high-level quantum chemical methods, Rajeev S. Assary†, Paul C. Redfern, Jeff Greeley, Larry A. Curtiss, Journal of Physical Chemistry B, 2011, 115, 4341-49.
  2. Computational Studies of Polysiloxanes as Electrolyte Solvents: Oxidation potentials and Decomposition reactions, Rajeev S. Assary, Larry A. Curtiss, Paul C. Redfern, Zhengcheng Zhang, Khalil Amine, Journal of Physical Chemistry C, 2011, 115, 12216-23.  
  3. Increased Stability Towards Oxygen Reduction Products for Lithium-Air Batteries with Oligoether-Functionalized Silane Electrolytes, Zhengcheng Zhang#, Jun Lu#, Rajeev S. Assary#, Peng Du, Hsien-Hau Wang, Yan Qin, Kah Chun Lau, Jeff Greeley, Paul Redfern, H. Iddir, Larry A. Curtiss, Khalil Amine, Journal of Physical Chemistry C,2011, 115, 25535-43.
  4. Theoretical study of 1,2-hydride shift associated with the Isomerization of Glyceraldehyde to Dihydroxy acetone by Lewis acid active site models, Rajeev S. Assary†, Larry A. Curtiss, Journal of Physical Chemistry A, 2011, 115, 8754-60.
  5. 2-Keto acids to branched chain alcohol as Biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand the Thermodynamic landscapes, Rajeev S. Assary†, Linda J. Broadbelt, Computational & Theoretical Chemistry, 2011, 978, 160-165.
  6. Acid-catalyzed Furfuryl Alcohol Polymerization: Characterizations of Molecular Structures and Thermodynamic Properties, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, ChemCatChem,2011, 3, 1451-58, (Cover story).
  7. The mechanism of the reduction of [AnO2]2+ (An=U, Np, Pu) in aqueous solution and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations, Mahesh Sundararajan, Rajeev S. Assary, Ian H. Hillier, David Vaughan, Dalton Trans., 2011, 40, 11156-63.
  8. Vibrational Properties of Levulinic acid and furan derivatives: Raman spectroscopy and theoretical calculations, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, Journal of Raman Spectroscopy, 2011,42, 2069-76.
  9. A Computational Approach to Design and Evaluate Enzymatic Reaction Pathways: An Application to 1-Butanol production from Pyruvate: Di Wu, Qin Wang, Rajeev S. Assary, Linda Broadbelt, Goran Krilov, Journal of Chemical Information and Modeling, 2011, 51,1634-47.
  10. Quantum chemical studies of Fructose catalytic conversion by Solid acid: Adsorption, Protonation and Mass transfer of fructose by HZSM-5, Lei Cheng, Larry A. Curtiss, Rajeev S. Assary, Jeff Greeley, Joachim Sauer, Torsten Kerber, Journal of Physical Chemistry C, 2011,115, 21785-21790.