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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. 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 100 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

 Publications (2021-2011)

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



Publications  (2011-2021)


1.      Mingxia Zhou, Hieu A. Doan, Larry A. Curtiss, Rajeev Assary, Identification of Active Metal Carbides and Nitrides Catalytic Facets for Hydrodeoxygenation Reactions, Journal of Physical Chemistry C, 2021, ASAP (Cover image)

2.      X. Huo, D. Conklin, M. Zhou, V. Vorotnikov, R. Assary, S. Purdy, K. Page, Z. Li, K. Unocic, R. Balderas, R. Richards, D. Vardon, Catalytic Activity and Water Stability of the MgO(111) Surface for 2-Pentanone Condensation, Appl. Catal. B, 2021 (ASAP)


3.      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 (Link)

4.      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 (Link). (Cover image)

5.      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

6.      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.

7.      Probing Conformational Evolution and Associated Dynamics of Mg (N (SO2CF3) 2) 2· Dimethoxyethane Adduct Using Solid-State 19F and 1H NMRChen, 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.

8.      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)

9.      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

10.  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, just accepted(Link).

11.  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

12.  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, RajeevACS Sustainable Chemistry and Engineering, 2020, 8, 43, 16339-16439

13.  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

14.   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



15.  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

16.  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)

17.  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)

18.  Accurate Quantum Chemical Energies for 133,000 Organic Molecules, Badri Narayanan, Paul Redfern, Rajeev Assary, Larry Curtiss, Chemical Science, 2019, 10, 7449-7455

19.  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

20.  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.

21.  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

22.  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, 103896

23.  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

24.  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​:​1​0​.​1​8​1​2​6​/​M​2V65Z

25.  Value -Added Chemical Discovery Using Reinforcement Learning, Peihong Jiang, Hieu Doan, S. Madireddy, R. S. Assary, P. Balaprakash, NeuroIPS, 2019 , arXiv preprint arXiv:1911.07630

26.  Site-specific graph Neural network for predicting protonation energy of oxygenate molecules, Romit Maulik, R. S. Assary, P. Balaprakash, NeuroIPS, 2019 (



27.  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

28.  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

29.  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

30.  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.

31.  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.

32.  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 .

33.  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.

34.  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



35.  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

36.  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.

37.  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 , 7(21), 1201271 Cover story).

38.  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.

39.  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



40.  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

41.  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.

42.  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

43.  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

44.  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

45.  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.

46.  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

47.  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

48.  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

49.  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



50.  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

51.  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

52.  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)

53.  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.

54.  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

55.  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

56.  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



57.  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.

58.  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.

59.  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.

60.  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.

61.  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.

62.  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.

63.  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

64.  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

65.  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



66.  . 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.

67.  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

68.  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.

69.  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.

70.  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.

71.  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)

72.  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.



73.  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).

74.  Thermochemistry and reaction barriers for the formation of Levoglucosenone from Cellobiose, Rajeev S. Assary†, Larry A. Curtiss, ChemCatChem, 2012 4,200-205 (cover story).

75.  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.

76.  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.

77.  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.

78.  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.

79.  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.

80.  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.

81.  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.

82.  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.



83.  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.

84.  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.  

85.  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.

86.  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.

87.  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.

88.  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).

89.  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.

90.  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.

91.  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.

92.  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.