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Rajeev Assary - Publications

Affiliations: 
2008-2012 Materials Science Argonne National Labotatory 
Area:
Modeling, energy storage
Website:
https://www.anl.gov/profile/rajeev-surendran-assary
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70 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Lee AS, Elliott S, Harb H, Ward L, Foster I, Curtiss L, Assary RS. : A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability. Journal of Chemical Information and Modeling. PMID 38359461 DOI: 10.1021/acs.jcim.3c01583  0.728
2023 Dandu NK, Ward L, Assary RS, Redfern PC, Curtiss LA. Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning. The Journal of Physical Chemistry. A. PMID 37406209 DOI: 10.1021/acs.jpca.3c00823  0.48
2023 Prabhakaran V, Agarwal G, Howard JD, Wi S, Shutthanandan V, Nguyen DT, Soule L, Johnson GE, Liu YS, Yang F, Feng X, Guo J, Hankins K, Curtiss LA, Mueller KT, ... Assary RS, et al. Coordination-Dependent Chemical Reactivity of TFSI Anions at a Mg Metal Interface. Acs Applied Materials & Interfaces. PMID 36715357 DOI: 10.1021/acsami.2c18477  0.473
2022 Gaddam R, Sarbapalli D, Howard J, Curtiss LA, Assary RS, Rodríguez-López J. An SECM-Based Spot Analysis for Redoxmer-Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces. Chemistry, An Asian Journal. PMID 36482038 DOI: 10.1002/asia.202201120  0.451
2022 Rastegar S, Ahmadiparidari A, Singh SK, Zhang C, Hemmat Z, Dandu N, Counihan MJ, Bagheri M, Rojas T, Majidi L, Wang S, Jaradat A, Assary RS, Redfern PC, Mirbood P, et al. A KMnO-Generated Colloidal Electrolyte for Redox Mediation and Anode Protection in a Li-Air Battery. Acs Nano. PMID 36326201 DOI: 10.1021/acsnano.2c05305  0.498
2022 Dandu NK, Assary RS, Redfern PC, Ward L, Foster I, Curtiss LA. Improving the Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning. The Journal of Physical Chemistry. A. PMID 35786965 DOI: 10.1021/acs.jpca.2c01327  0.468
2022 Bheemireddy SR, Li Z, Zhang J, Agarwal G, Robertson LA, Shkrob IA, Assary RS, Zhang Z, Wei X, Cheng L, Zhang L. Fluorination Enables Simultaneous Improvements of a Dialkoxybenzene-Based Redoxmer for Nonaqueous Redox Flow Batteries. Acs Applied Materials & Interfaces. PMID 35709493 DOI: 10.1021/acsami.2c04926  0.423
2021 Agarwal G, Howard JD, Prabhakaran V, Johnson GE, Murugesan V, Mueller KT, Curtiss LA, Assary RS. Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Molecular Dynamics Simulations. Acs Applied Materials & Interfaces. PMID 34362250 DOI: 10.1021/acsami.1c07864  0.465
2021 Ward L, Dandu N, Blaiszik B, Narayanan B, Assary RS, Redfern PC, Foster I, Curtiss LA. Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models. The Journal of Physical Chemistry. A. PMID 34191512 DOI: 10.1021/acs.jpca.1c01960  0.49
2020 Zhao Y, Sarnello ES, Robertson LA, Zhang J, Shi Z, Yu Z, Bheemireddy SR, Z Y, Li T, Assary RS, Cheng L, Zhang Z, Zhang L, Shkrob IA. Competitive Pi-Stacking and H-Bond Piling Increase Solubility of Heterocyclic Redoxmers. The Journal of Physical Chemistry. B. PMID 33158362 DOI: 10.1021/acs.jpcb.0c07647  0.411
2020 Shkrob IA, Li T, Sarnello E, Robertson LA, Zhao Y, Farag H, Yu Z, Zhang J, Bheemireddy SR, Z Y, Assary RS, Ewoldt RH, Cheng L, Zhang L. Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules. The Journal of Physical Chemistry. B. PMID 33119315 DOI: 10.1021/acs.jpcb.0c07760  0.363
2020 Dandu NK, Ward L, Assary RS, Redfern PC, Narayanan B, Foster IT, Curtiss LA. Quantum Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-Hydrogen Atoms. The Journal of Physical Chemistry. A. PMID 32539388 DOI: 10.1021/Acs.Jpca.0C01777  0.485
2019 Halder A, Ngo AT, Luo X, Wang HH, Wen J, Abbasi P, Asadi M, Zhang C, Miller DJ, Zhang D, Lu J, Redfern PC, Lau KC, Amine R, Assary RS, et al. Formed IrLi Nanoparticles as Active Cathode Material in Li-Oxygen Batteries. The Journal of Physical Chemistry. A. PMID 31657929 DOI: 10.1021/Acs.Jpca.9B06875  0.681
2019 Narayanan B, Redfern PC, Assary RS, Curtiss LA. Accurate quantum chemical energies for 133 000 organic molecules. Chemical Science. 10: 7449-7455. PMID 31489167 DOI: 10.1039/c9sc02834j  0.518
2019 Ahmadiparidari A, Warburton RE, Majidi L, Asadi M, Chamaani A, Jokisaari JR, Rastegar S, Hemmat Z, Sayahpour B, Assary RS, Narayanan B, Abbasi P, Redfern PC, Ngo A, Vörös M, et al. A Long-Cycle-Life Lithium-CO Battery with Carbon Neutrality. Advanced Materials (Deerfield Beach, Fla.). e1902518. PMID 31441124 DOI: 10.1002/Adma.201902518  0.697
2019 Jiang Z, Xu G, Yu Z, Zhou T, Shi W, Luo C, Zhou H, Chen L, Sheng W, Zhou M, Cheng L, Assary RS, Sun S, Amine K, Sun H. High rate and long cycle life in Li-O2 batteries with highly efficient catalytic cathode configured with Co3O4 nanoflower Nano Energy. 64: 103896. DOI: 10.1016/J.Nanoen.2019.103896  0.427
2018 Asadi M, Sayahpour B, Abbasi P, Ngo AT, Karis K, Jokisaari JR, Liu C, Narayanan B, Gerard M, Yasaei P, Hu X, Mukherjee A, Lau KC, Assary RS, Khalili-Araghi F, et al. A lithium-oxygen battery with a long cycle life in an air-like atmosphere. Nature. 555: 502-506. PMID 29565358 DOI: 10.1038/Nature25984  0.691
2018 Zhou M, Cheng L, Choi J, Liu B, Curtiss LA, Assary RS. Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo2C (001) Surface: A Density Functional Theory Study The Journal of Physical Chemistry C. 122: 1595-1603. DOI: 10.1021/Acs.Jpcc.7B09870  0.384
2017 Shin M, Wu HL, Narayanan B, See KA, Assary RS, Zhu L, Haasch RT, Zhang S, Zhang Z, Curtiss LA, Gewirth AA. The effect of the hydrofluoroether cosolvent structure in acetonitrile-based solvate electrolytes on Li+ solvation structure and Li‒S battery performance. Acs Applied Materials & Interfaces. PMID 29045124 DOI: 10.1021/Acsami.7B11566  0.477
2017 Cheng L, Redfern P, Lau KC, Assary RS, Narayanan B, Curtiss LA. Computational Studies of Solubilities of LiO2and Li2O2in Aprotic Solvents Journal of the Electrochemical Society. 164: E3696-E3701. DOI: 10.1149/2.0721711jes  0.307
2016 Huang J, Pan B, Duan W, Wei X, Assary RS, Su L, Brushett FR, Cheng L, Liao C, Ferrandon MS, Wang W, Zhang Z, Burrell AK, Curtiss LA, Shkrob IA, et al. The lightest organic radical cation for charge storage in redox flow batteries. Scientific Reports. 6: 32102. PMID 27558638 DOI: 10.1038/Srep32102  0.571
2016 Lohr TL, Li Z, Assary RS, Curtiss LA, Marks TJ. Mono- and tri-ester hydrogenolysis using tandem catalysis. Scope and mechanism Energy and Environmental Science. 9: 550-564. DOI: 10.1039/C5Ee03256C  0.46
2016 Abouimrane A, Cui Y, Chen Z, Belharouak I, Yahia HB, Wu H, Assary R, Curtiss LA, Amine K. Enabling high energy density Li-ion batteries through Li2O activation Nano Energy. 27: 196-201. DOI: 10.1016/J.Nanoen.2016.06.050  0.364
2016 Zhang J, Das A, Assary RS, Curtiss LA, Weitz E. A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO4 3-/niobic acid, or sulfuric acid catalysts Applied Catalysis B: Environmental. 181: 874-887. DOI: 10.1016/J.Apcatb.2014.10.056  0.501
2015 Cheng L, Assary RS, Qu X, Jain A, Ong SP, Rajput NN, Persson K, Curtiss LA. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. The Journal of Physical Chemistry Letters. 6: 283-291. PMID 26263464 DOI: 10.1021/Jz502319N  0.559
2015 Carino EV, Diesendruck CE, Moore JS, Curtiss LA, Assary RS, Brushett FR. BF3-promoted electrochemical properties of quinoxaline in propylene carbonate Rsc Advances. 5: 18822-18831. DOI: 10.1039/C5Ra00137D  0.518
2015 Cheng L, Assary RS, Qu X, Jain A, Ong SP, Rajput NN, Persson K, Curtiss LA. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening Journal of Physical Chemistry Letters. 6: 283-291. DOI: 10.1021/jz502319n  0.518
2015 Staszak-Jirkovský J, Subbaraman R, Strmcnik D, Harrison KL, Diesendruck CE, Assary R, Frank O, Kobr L, Wiberg GKH, Genorio B, Connell JG, Lopes PP, Stamenkovic VR, Curtiss L, Moore JS, et al. Water as a Promoter and Catalyst for Dioxygen Electrochemistry in Aqueous and Organic Media Acs Catalysis. 5: 6600-6607. DOI: 10.1021/Acscatal.5B01779  0.53
2015 Lohr TL, Li Z, Assary RS, Curtiss LA, Marks TJ. Thermodynamically leveraged tandem catalysis for ester RC(O)O-R′ bond hydrogenolysis. scope and mechanism Acs Catalysis. 5: 3675-3679. DOI: 10.1021/Acscatal.5B00950  0.443
2015 Liu C, Evans TJ, Cheng L, Nimlos MR, Mukarakate C, Robichaud DJ, Assary RS, Curtiss LA. Catalytic upgrading of biomass-derived compounds via C-C coupling reactions: Computational and experimental studies of acetaldehyde and furan reactions in HZSM-5 Journal of Physical Chemistry C. 119: 24025-24035. DOI: 10.1021/Acs.Jpcc.5B08141  0.571
2015 Huang J, Cheng L, Assary RS, Wang P, Xue Z, Burrell AK, Curtiss LA, Zhang L. Liquid catholyte molecules for nonaqueous redox flow batteries Advanced Energy Materials. 5. DOI: 10.1002/Aenm.201401782  0.495
2014 Lu J, Cheng L, Lau KC, Tyo E, Luo X, Wen J, Miller D, Assary RS, Wang HH, Redfern P, Wu H, Park JB, Sun YK, Vajda S, Amine K, et al. Effect of the size-selective silver clusters on lithium peroxide morphology in lithium-oxygen batteries. Nature Communications. 5: 4895. PMID 25215517 DOI: 10.1038/Ncomms5895  0.542
2014 Bachman JE, Curtiss LA, Assary RS. Investigation of the redox chemistry of anthraquinone derivatives using density functional theory. The Journal of Physical Chemistry. A. 118: 8852-60. PMID 25159500 DOI: 10.1021/jp5060777  0.542
2014 Assary RS, Lu J, Luo X, Zhang X, Ren Y, Wu H, Albishri HM, El-Hady DA, Al-Bogami AS, Curtiss LA, Amine K. Molecular-level insights into the reactivity of siloxane-based electrolytes at a lithium-metal anode. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2077-83. PMID 24986260 DOI: 10.1002/Cphc.201402130  0.51
2014 Liu C, Assary RS, Curtiss LA. Investigation of thermochemistry associated with the carbon-carbon coupling reactions of furan and furfural using ab initio methods. The Journal of Physical Chemistry. A. 118: 4392-404. PMID 24902118 DOI: 10.1021/Jp503702T  0.503
2014 Li Z, Assary RS, Atesin AC, Curtiss LA, Marks TJ. Rapid ether and alcohol C-O bond hydrogenolysis catalyzed by tandem high-valent metal triflate + supported Pd catalysts. Journal of the American Chemical Society. 136: 104-7. PMID 24354599 DOI: 10.1021/Ja411546R  0.418
2014 Assary RS, Brushett FR, Curtiss LA. Reduction potential predictions of some aromatic nitrogen-containing molecules Rsc Advances. 4: 57442-57451. DOI: 10.1039/C4Ra08563A  0.507
2014 Assary RS, Curtiss LA, Moore JS. Toward a molecular understanding of energetics in Li-S batteries using nonaqueous electrolytes: A high-level quantum chemical study Journal of Physical Chemistry C. 118: 11545-11558. DOI: 10.1021/Jp5015466  0.54
2014 Weng W, Barile CJ, Du P, Abouimrane A, Assary RS, Gewirth AA, Curtiss LA, Amine K. Polymer supported organic catalysts for O2 reduction in Li-O2 batteries Electrochimica Acta. 119: 138-143. DOI: 10.1016/J.Electacta.2013.12.027  0.433
2014 Kim T, Assary RS, Pauls RE, Marshall CL, Curtiss LA, Stair PC. Thermodynamics and reaction pathways of furfuryl alcohol oligomer formation Catalysis Communications. 46: 66-70. DOI: 10.1016/J.Catcom.2013.11.030  0.473
2013 Lu J, Lei Y, Lau KC, Luo X, Du P, Wen J, Assary RS, Das U, Miller DJ, Elam JW, Albishri HM, El-Hady DA, Sun YK, Curtiss LA, Amine K. A nanostructured cathode architecture for low charge overpotential in lithium-oxygen batteries. Nature Communications. 4: 2383. PMID 23986151 DOI: 10.1038/Ncomms3383  0.484
2013 Lu J, Jung HJ, Lau KC, Zhang Z, Schlueter JA, Du P, Assary RS, Greeley J, Ferguson GA, Wang HH, Hassoun J, Iddir H, Zhou J, Zuin L, Hu Y, et al. Magnetism in lithium-oxygen discharge product. Chemsuschem. 6: 1196-202. PMID 23670967 DOI: 10.1002/Cssc.201300223  0.486
2013 Assary RS, Lu J, Du P, Luo X, Zhang X, Ren Y, Curtiss LA, Amine K. The effect of oxygen crossover on the anode of a Li-O(2) battery using an ether-based solvent: insights from experimental and computational studies. Chemsuschem. 6: 51-5. PMID 23208891 DOI: 10.1002/Cssc.201200810  0.479
2013 Assary RS, Lau KC, Amine K, Sun YK, Curtiss LA. Interactions of dimethoxy ethane with Li2O2 clusters and likely decomposition mechanisms for Li-O2 batteries Journal of Physical Chemistry C. 117: 8041-8049. DOI: 10.1021/Jp400229N  0.496
2013 Assary RS, Atesin AC, Li Z, Curtiss LA, Marks TJ. Reaction pathways and energetics of etheric C-O bond cleavage catalyzed by lanthanide triflates Acs Catalysis. 3: 1908-1914. DOI: 10.1021/Cs400483Q  0.515
2013 Assary RS, Curtiss LA, Dumesic JA. Exploring Meerwein-Ponndorf-Verley reduction chemistry for biomass catalysis using a first-principles approach Acs Catalysis. 3: 2694-2704. DOI: 10.1021/Cs400479M  0.473
2013 Kim T, Assary RS, Kim H, Marshall CL, Gosztola DJ, Curtiss LA, Stair PC. Effects of solvent on the furfuryl alcohol polymerization reaction: UV Raman spectroscopy study Catalysis Today. 205: 60-66. DOI: 10.1016/J.Cattod.2012.09.033  0.42
2012 González Maldonado GM, Assary RS, Dumesic J, Curtiss LA. Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol. Energy & Environmental Science. 5: 8990-8997. PMID 25035710 DOI: 10.1039/C2Ee22486K  0.478
2012 Assary RS, Kim T, Low JJ, Greeley J, Curtiss LA. Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods. Physical Chemistry Chemical Physics : Pccp. 14: 16603-11. PMID 22932938 DOI: 10.1039/C2Cp41842H  0.524
2012 Bermejo-Deval R, Assary RS, Nikolla E, Moliner M, Román-Leshkov Y, Hwang SJ, Palsdottir A, Silverman D, Lobo RF, Curtiss LA, Davis ME. Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites. Proceedings of the National Academy of Sciences of the United States of America. 109: 9727-32. PMID 22665778 DOI: 10.1073/Pnas.1206708109  0.458
2012 Assary RS, Broadbelt LJ, Curtiss LA. Brønsted-Evans-Polanyi relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory. Journal of Molecular Modeling. 18: 145-50. PMID 21523538 DOI: 10.1007/S00894-011-1062-Z  0.633
2012 González Maldonado GM, Assary RS, Dumesic J, Curtiss LA. Experimental and theoretical studies of the acid-catalyzed conversion of furfuryl alcohol to levulinic acid in aqueous solution Energy and Environmental Science. 5: 6981-6989. DOI: 10.1039/C2Ee03465D  0.486
2012 Lau KC, Assary RS, Redfern P, Greeley J, Curtiss LA. Electronic structure of lithium peroxide clusters and relevance to lithium-air batteries Journal of Physical Chemistry C. 116: 23890-23896. DOI: 10.1021/Jp306024F  0.44
2012 Assary RS, Curtiss LA. Comparison of sugar molecule decomposition through glucose and fructose: A high-level quantum chemical study Energy and Fuels. 26: 1344-1352. DOI: 10.1021/ef201654s  0.406
2012 Assary RS, Curtiss LA. Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis Chemical Physics Letters. 541: 21-26. DOI: 10.1016/j.cplett.2012.05.060  0.394
2012 Kim T, Assary RS, Marshall CL, Gosztola DJ, Curtiss LA, Stair PC. Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods Chemical Physics Letters. 531: 210-215. DOI: 10.1016/J.Cplett.2012.02.002  0.448
2012 Assary RS, Curtiss LA. Thermochemistry and Reaction Barriers for the Formation of Levoglucosenone from Cellobiose Chemcatchem. 4: 200-205. DOI: 10.1002/cctc.201100280  0.442
2011 Sundararajan M, Assary RS, Hillier IH, Vaughan DJ. 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. Dalton Transactions (Cambridge, England : 2003). 40: 11156-63. PMID 21837318 DOI: 10.1039/C1Dt10700C  0.631
2011 Assary RS, Curtiss LA. Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models. The Journal of Physical Chemistry. A. 115: 8754-60. PMID 21707087 DOI: 10.1021/jp204371g  0.421
2011 Wu D, Wang Q, Assary RS, Broadbelt LJ, Krilov G. A computational approach to design and evaluate enzymatic reaction pathways: Application to 1-butanol production from pyruvate Journal of Chemical Information and Modeling. 51: 1634-1647. PMID 21671635 DOI: 10.1021/Ci2000659  0.49
2011 Assary RS, Redfern PC, Greeley J, Curtiss LA. Mechanistic insights into the decomposition of fructose to hydroxy methyl furfural in neutral and acidic environments using high-level quantum chemical methods. The Journal of Physical Chemistry. B. 115: 4341-9. PMID 21443225 DOI: 10.1021/jp1104278  0.499
2011 Assary RS, Broadbelt LJ. Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids Bioprocess and Biosystems Engineering. 34: 378-388. PMID 21061135 DOI: 10.1007/S00449-010-0481-Z  0.479
2011 Zhang Z, Lu J, Assary RS, Du P, Wang HH, Sun YK, Qin Y, Lau KC, Greeley J, Redfern PC, Iddir H, Curtiss LA, Amine K. Increased stability toward oxygen reduction products for lithium-air batteries with oligoether-functionalized silane electrolytes Journal of Physical Chemistry C. 115: 25535-25542. DOI: 10.1021/Jp2087412  0.507
2011 Cheng L, Curtiss LA, Assary RS, Greeley J, Kerber T, Sauer J. Adsorption and diffusion of fructose in zeolite HZSM-5: Selection of models and methods for computational studies Journal of Physical Chemistry C. 115: 21785-21790. DOI: 10.1021/Jp2062018  0.551
2011 Assary RS, Curtiss LA, Redfern PC, Zhang Z, Amine K. Computational studies of polysiloxanes: Oxidation potentials and decomposition reactions Journal of Physical Chemistry C. 115: 12216-12223. DOI: 10.1021/Jp2019796  0.496
2011 Assary RS, Broadbelt LJ. 2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes Computational and Theoretical Chemistry. 978: 160-165. DOI: 10.1016/J.Comptc.2011.10.009  0.523
2011 Kim T, Assary RS, Curtiss LA, Marshall CL, Stair PC. Vibrational properties of levulinic acid and furan derivatives: Raman spectroscopy and theoretical calculations Journal of Raman Spectroscopy. 42: 2069-2076. DOI: 10.1002/Jrs.2951  0.412
2011 Kim T, Assary RS, Marshall CL, Gosztola DJ, Curtiss LA, Stair PC. Acid-catalyzed furfuryl alcohol polymerization: Characterizations of molecular structure and thermodynamic properties Chemcatchem. 3: 1451-1458. DOI: 10.1002/Cctc.201100098  0.456
2010 Assary RS, Redfern PC, Hammond JR, Greeley J, Curtiss LA. Computational studies of the thermochemistry for conversion of glucose to levulinic acid. The Journal of Physical Chemistry. B. 114: 9002-9. PMID 20572641 DOI: 10.1021/Jp101418F  0.506
2010 Assary RS, Redfern PC, Hammond JR, Greeley J, Curtiss LA. Predicted thermochemistry for chemical conversions of 5- hydroxymethylfurfural Chemical Physics Letters. 497: 123-128. DOI: 10.1016/J.Cplett.2010.07.082  0.487
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