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Larry Curtiss, PhD - Publications

Affiliations: 
1976- Chemical Engineering/Materials Science Argonne National Labotatory 
Area:
computational chemistry, nanomaterials, lithium-air batteries
Website:
http://www.anl.gov/cnm/person/larry-curtiss

187 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
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  0.92
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, ... ... Curtiss LA, 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  0.92
2019 Kwak WJ, Kim H, Petit YK, Leypold C, Nguyen TT, Mahne N, Redfern P, Curtiss LA, Jung HG, Borisov SM, Freunberger SA, Sun YK. Deactivation of redox mediators in lithium-oxygen batteries by singlet oxygen. Nature Communications. 10: 1380. PMID 30914647 DOI: 10.1038/s41467-019-09399-0  0.4
2019 Lee S, Halder A, Ferguson GA, Seifert S, Winans RE, Teschner D, Schlögl R, Papaefthimiou V, Greeley J, Curtiss LA, Vajda S. Subnanometer cobalt oxide clusters as selective low temperature oxidative dehydrogenation catalysts. Nature Communications. 10: 954. PMID 30814524 DOI: 10.1038/s41467-019-08819-5  0.68
2018 Plascencia C, Curtiss LA, Liu C. Hydrogen Activation by Silica Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals. The Journal of Physical Chemistry. A. PMID 30516380 DOI: 10.1021/acs.jpca.8b08340  0.4
2018 Majidi L, Yasaei P, Warburton RE, Fuladi S, Cavin J, Hu X, Hemmat Z, Cho SB, Abbasi P, Vörös M, Cheng L, Sayahpour B, Bolotin IL, Zapol P, Greeley J, ... ... Curtiss LA, et al. New Class of Electrocatalysts Based on 2D Transition Metal Dichalcogenides in Ionic Liquid. Advanced Materials (Deerfield Beach, Fla.). e1804453. PMID 30500098 DOI: 10.1002/adma.201804453  1
2018 Connell JG, Zhu Y, Zapol P, Tepavcevic S, Sharafi A, Sakamoto J, Curtiss LA, Fong DD, Freeland JW, Markovic NM. Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal. Acs Applied Materials & Interfaces. PMID 29708721 DOI: 10.1021/acsami.8b03078  1
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, ... ... Curtiss LA, 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  0.92
2017 Ngo AT, Skeini T, Iancu V, Redfern PC, Curtiss LA, Hla SW. Manipulation of Origin of Life Molecules: Recognizing Single Molecule Conformations in β-Carotene and Chlorophyll-a - β-Carotene Clusters. Acs Nano. PMID 29236480 DOI: 10.1021/acsnano.7b05841  0.92
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  0.92
2017 Yu W, Lau KC, Lei Y, Liu R, Qin L, Yang W, Li B, Curtiss LA, Zhai D, Kang F. A Dendrite-Free Potassium-Oxygen Battery Based On a Liquid Alloy Anode. Acs Applied Materials & Interfaces. PMID 28849647 DOI: 10.1021/acsami.7b08962  0.4
2017 Qi Z, Xiao C, Liu C, Goh TW, Zhou L, Maligal-Ganesh RV, Pei Y, Li X, Curtiss LA, Huang W. Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electro-Oxidation Reaction. Journal of the American Chemical Society. PMID 28272879 DOI: 10.1021/jacs.6b12780  0.4
2017 Ma T, Xu GL, Li Y, Wang L, He X, Zheng J, Liu J, Engelhard MH, Zapol P, Curtiss LA, Jorne J, Amine K, Chen Z. Revisiting the Corrosion of Aluminum Current Collector in Lithium-ion Batteries. The Journal of Physical Chemistry Letters. PMID 28205444 DOI: 10.1021/acs.jpclett.6b02933  1
2017 Lu J, Chen Z, Ma Z, Pan F, Curtiss LA, Amine K. Corrigendum: The role of nanotechnology in the development of battery materials for electric vehicles. Nature Nanotechnology. 12: 90. PMID 28070127 DOI: 10.1038/nnano.2016.292  0.44
2016 See KA, Wu HL, Lau KC, Shin M, Cheng L, Balasubramanian M, Gallagher KG, Curtiss LA, Gewirth AA. Effect of Hydrofluoroether Cosolvent Addition on Li Solvation in Acetonitrile-Based Solvate Electrolytes and Its Influence on S Reduction in a Li-S Battery. Acs Applied Materials & Interfaces. 8: 34360-34371. PMID 27998132 DOI: 10.1021/acsami.6b11358  1
2016 Abbasi P, Asadi M, Liu C, Sharifi-Asl S, Sayahpour B, Behranginia A, Zapol P, Shahbazian-Yassar R, Curtiss LA, Salehi-Khojin A. Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide. Acs Nano. PMID 27991762 DOI: 10.1021/acsnano.6b06392  0.52
2016 Lu J, Chen Z, Ma Z, Pan F, Curtiss LA, Amine K. The role of nanotechnology in the development of battery materials for electric vehicles. Nature Nanotechnology. 11: 1031-1038. PMID 27920438 DOI: 10.1038/nnano.2016.207  0.44
2016 He M, Lau KC, Ren X, Xiao N, McCulloch WD, Curtiss LA, Wu Y. Concentrated Electrolyte for the Sodium-Oxygen Battery: Solvation Structure and Improved Cycle Life. Angewandte Chemie (International Ed. in English). PMID 27809386 DOI: 10.1002/anie.201608607  0.4
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  1
2016 Asadi M, Kim K, Liu C, Addepalli AV, Abbasi P, Yasaei P, Phillips P, Behranginia A, Cerrato JM, Haasch R, Zapol P, Kumar B, Klie RF, Abiade J, Curtiss LA, et al. Nanostructured transition metal dichalcogenide electrocatalysts for CO2 reduction in ionic liquid. Science (New York, N.Y.). 353: 467-70. PMID 27471300 DOI: 10.1126/science.aaf4767  1
2016 Vissers DR, Chen Z, Shao Y, Engelhard MH, Das U, Redfern PC, Curtiss LA, Pan B, Liu J, Amine K. The role of manganese deposition on graphite in the capacity fading of lithium-ion batteries. Acs Applied Materials & Interfaces. PMID 27152912 DOI: 10.1021/acsami.6b02061  0.92
2016 Warburton RE, Iddir H, Curtiss LA, Greeley JP. Thermodynamic Stability of Low and High Index Spinel LiMn2O4 Surface Terminations. Acs Applied Materials & Interfaces. PMID 27031889 DOI: 10.1021/acsami.6b01069  1
2016 Xu GL, Ma T, Sun CJ, Luo C, Cheng L, Ren Y, Heald SM, Wang C, Curtiss LA, Wen J, Miller DJ, Li T, Zuo X, Petkov V, Chen Z, et al. Insight into the Capacity Fading Mechanism of amorphous Se2S5 Confined in Micro/mesoporous Carbon Matrix in Ether-based Electrolytes. Nano Letters. PMID 27022761 DOI: 10.1021/acs.nanolett.6b00318  1
2016 Asadi M, Kumar B, Liu C, Phillips P, Yasaei P, Behranginia A, Zapol P, Klie RF, Curtiss LA, Salehi-Khojin A. A Cathode Based on Molybdenum Disulfide Nanoflakes for Lithium-Oxygen Batteries. Acs Nano. PMID 26789516 DOI: 10.1021/acsnano.5b06672  1
2016 Lu J, Jung Lee Y, Luo X, Chun Lau K, Asadi M, Wang HH, Brombosz S, Wen J, Zhai D, Chen Z, Miller DJ, Sub Jeong Y, Park JB, Zak Fang Z, Kumar B, ... ... Curtiss LA, et al. A lithium-oxygen battery based on lithium superoxide. Nature. PMID 26751057 DOI: 10.1038/nature16484  1
2016 Gyulassy A, Knoll A, Lau KC, Wang B, Bremer PT, Papka ME, Curtiss LA, Pascucci V. Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials. Ieee Transactions On Visualization and Computer Graphics. 22: 916-25. PMID 26529736 DOI: 10.1109/TVCG.2015.2467432  1
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  1
2016 Behranginia A, Asadi M, Liu C, Yasaei P, Kumar B, Phillips P, Foroozan T, Waranius JC, Kim K, Abiade J, Klie RF, Curtiss LA, Salehi-Khojin A. Highly Efficient Hydrogen Evolution Reaction Using Crystalline Layered Three-Dimensional Molybdenum Disulfides Grown on Graphene Film Chemistry of Materials. 28: 549-555. DOI: 10.1021/acs.chemmater.5b03997  1
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  1
2015 Welland MJ, Lau KC, Redfern PC, Liang L, Zhai D, Wolf D, Curtiss LA. An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries. The Journal of Chemical Physics. 143: 224113. PMID 26671364 DOI: 10.1063/1.4936410  1
2015 Zhai D, Lau KC, Wang HH, Wen J, Miller DJ, Kang F, Li B, Zavadil K, Curtiss LA. The Effect of Potassium Impurities Deliberately Introduced into Activated Carbon Cathodes on the Performance of Lithium-Oxygen Batteries. Chemsuschem. PMID 26630086 DOI: 10.1002/cssc.201500960  1
2015 Han CW, Iddir H, Uzun A, Curtiss LA, Browning ND, Gates BC, Ortalan V. Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces: Aberration-Corrected STEM Imaging and ab-initio Calculations. The Journal of Physical Chemistry Letters. PMID 26544015 DOI: 10.1021/acs.jpclett.5b01884  0.32
2015 Ferguson GA, Cheng L, Bu L, Kim S, Robichaud DJ, Nimlos MR, Curtiss LA, Beckham GT. Carbocation Stability in H-ZSM5 at High Temperature. The Journal of Physical Chemistry. A. PMID 26501585 DOI: 10.1021/acs.jpca.5b07025  1
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  1
2015 Jeong YS, Park JB, Jung HG, Kim J, Luo X, Lu J, Curtiss L, Amine K, Sun YK, Scrosati B, Lee YJ. Study on the Catalytic Activity of Noble Metal Nanoparticles on Reduced Graphene Oxide for Oxygen Evolution Reactions in Lithium-Air Batteries. Nano Letters. PMID 26115340 DOI: 10.1021/nl504425h  1
2015 Liu C, Yang B, Tyo EC, Seifert S, DeBartolo J, von Issendorff B, Zapol P, Vajda S, Curtiss LA. Carbon Dioxide Conversion to Methanol over Size-selected Cu4 Clus-ters at Low Pressures. Journal of the American Chemical Society. PMID 26115184 DOI: 10.1021/jacs.5b03668  1
2015 Kwak WJ, Lau KC, Shin CD, Amine K, Curtiss LA, Sun YK. A Mo2C/Carbon Nanotube Composite Cathode for Lithium-Oxygen Batteries with High Energy Efficiency and Long Cycle Life. Acs Nano. 9: 4129-37. PMID 25801846 DOI: 10.1021/acsnano.5b00267  1
2015 Zhai D, Lau KC, Wang HH, Wen J, Miller DJ, Lu J, Kang F, Li B, Yang W, Gao J, Indacochea E, Curtiss LA, Amine K. Interfacial effects on lithium superoxide disproportionation in Li-O₂ batteries. Nano Letters. 15: 1041-6. PMID 25615912 DOI: 10.1021/nl503943z  1
2015 Lau KC, Qiu D, Luo X, Greeley J, Curtiss LA, Lu J, Amine K. Theoretical exploration of various lithium peroxide crystal structures in a li-air battery Energies. 8: 529-548. DOI: 10.3390/en8010529  1
2015 He M, Hu L, Xue Z, Su CC, Redfern P, Curtiss LA, Polzin B, Von Cresce A, Xu K, Zhang Z. Fluorinated electrolytes for 5-V Li-ion chemistry: Probing voltage stability of electrolytes with electrochemical floating test Journal of the Electrochemical Society. 162: A1725-A1729. DOI: 10.1149/2.0231509jes  1
2015 Lu J, Lau KC, Sun YK, Curtiss LA, Aminea K. Review-Understanding and mitigating some of the key factors that limit non-aqueous lithium-air battery performance Journal of the Electrochemical Society. 162: A2439-A2446. DOI: 10.1149/2.0061514jes  1
2015 Huang J, Azimi N, Cheng L, Shkrob IA, Xue Z, Zhang J, Dietz Rago NL, Curtiss LA, Amine K, Zhang Z, Zhang L. An organophosphine oxide redox shuttle additive that delivers long-term overcharge protection for 4 v lithium-ion batteries Journal of Materials Chemistry A. 3: 10710-10714. DOI: 10.1039/c5ta01326g  1
2015 Huang J, Shkrob IA, Wang P, Cheng L, Pan B, He M, Liao C, Zhang Z, Curtiss LA, Zhang L. 1,4-Bis(trimethylsilyl)-2,5-dimethoxybenzene: A novel redox shuttle additive for overcharge protection in lithium-ion batteries that doubles as a mechanistic chemical probe Journal of Materials Chemistry A. 3: 7332-7337. DOI: 10.1039/c5ta00899a  1
2015 Liao C, Sa N, Key B, Burrell AK, Cheng L, Curtiss LA, Vaughey JT, Woo JJ, Hu L, Pan B, Zhang Z. The unexpected discovery of the Mg(HMDS)2/MgCl2 complex as a magnesium electrolyte for rechargeable magnesium batteries Journal of Materials Chemistry A. 3: 6082-6087. DOI: 10.1039/c5ta00118h  1
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  1
2015 Canepa P, Jayaraman S, Cheng L, Rajput NN, Richards WD, Gautam GS, Curtiss LA, Persson KA, Ceder G. Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries Energy and Environmental Science. 8: 3718-3730. DOI: 10.1039/c5ee02340h  1
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  1
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  1
2015 Das U, Zhang G, Hu B, Hock AS, Redfern PC, Miller JT, Curtiss LA. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies Acs Catalysis. 5: 7177-7185. DOI: 10.1021/acscatal.5b01699  1
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  1
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  1
2015 Lau KC, Lu J, Luo X, Curtiss LA, Amine K. Implications of the unpaired spins in Li-O2 battery chemistry and electrochemistry: A minireview Chempluschem. 80: 336-343. DOI: 10.1002/cplu.201402053  1
2015 Jaber-Ansari L, Puntambekar KP, Kim S, Aykol M, Luo L, Wu J, Myers BD, Iddir H, Russell JT, Saldaña SJ, Kumar R, Thackeray MM, Curtiss LA, Dravid VP, Wolverton C, et al. Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene Advanced Energy Materials. DOI: 10.1002/aenm.201500646  1
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  1
2014 Zhai D, Wang HH, Lau KC, Gao J, Redfern PC, Kang F, Li B, Indacochea E, Das U, Sun HH, Sun HJ, Amine K, Curtiss LA. Raman Evidence for Late Stage Disproportionation in a Li-O2 Battery. The Journal of Physical Chemistry Letters. 5: 2705-10. PMID 26277967 DOI: 10.1021/jz501323n  0.92
2014 Das U, Lau KC, Redfern PC, Curtiss LA. Structure and Stability of Lithium Superoxide Clusters and Relevance to Li-O2 Batteries. The Journal of Physical Chemistry Letters. 5: 813-9. PMID 26274072 DOI: 10.1021/jz500084e  0.92
2014 Ren X, Lau KC, Yu M, Bi X, Kreidler E, Curtiss LA, Wu Y. Understanding side reactions in K-O2 batteries for improved cycle life. Acs Applied Materials & Interfaces. 6: 19299-307. PMID 25295518 DOI: 10.1021/am505351s  1
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, ... Curtiss LA, 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  1
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  1
2014 Liu C, He H, Zapol P, Curtiss LA. Computational studies of electrochemical CO2 reduction on subnanometer transition metal clusters. Physical Chemistry Chemical Physics : Pccp. 16: 26584-99. PMID 25158148 DOI: 10.1039/c4cp02690j  1
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  1
2014 Ming J, Kwak WJ, Park JB, Shin CD, Lu J, Curtiss L, Amine K, Sun YK. A physical pulverization strategy for preparing a highly active composite of CoOx and crushed graphite for lithium-oxygen batteries. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2070-6. PMID 24962019 DOI: 10.1002/cphc.201400054  1
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  1
2014 Jaber-Ansari L, Iddir H, Curtiss LA, Hersam MC. Influence of electronic type purity on the lithiation of single-walled carbon nanotubes. Acs Nano. 8: 2399-409. PMID 24506489 DOI: 10.1021/nn405921t  1
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  1
2014 Zhang L, Huang J, Youssef K, Redfern PC, Curtiss LA, Amine K, Zhang Z. Molecular engineering toward stabilized interface: An electrolyte additive for high-performance li-ion battery Journal of the Electrochemical Society. 161: A2262-A2267. DOI: 10.1149/2.0971414jes  1
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  1
2014 Zhai D, Wang HH, Lau KC, Gao J, Redfern PC, Kang F, Li B, Indacochea E, Das U, Sun HH, Sun HJ, Amine K, Curtiss LA. Raman evidence for late stage disproportionation in a Li-O2 battery Journal of Physical Chemistry Letters. 5: 2705-2710. DOI: 10.1021/jz501323n  1
2014 Das U, Lau KC, Redfern PC, Curtiss LA. Structure and stability of lithium superoxide clusters and relevance to Li-O2 batteries Journal of Physical Chemistry Letters. 5: 813-819. DOI: 10.1021/jz500084e  1
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  1
2014 Schweitzer NM, Hu B, Das U, Kim H, Greeley J, Curtiss LA, Stair PC, Miller JT, Hock AS. Propylene hydrogenation and propane dehydrogenation by a single-site Zn2+ on silica catalyst Acs Catalysis. 4: 1091-1098. DOI: 10.1021/cs401116p  1
2014 Cheng L, Yin C, Mehmood F, Liu B, Greeley J, Lee S, Lee B, Seifert S, Winans RE, Teschner D, Schlögl R, Vajda S, Curtiss LA. Reaction mechanism for direct propylene epoxidation by alumina-supported silver aggregates: The role of the particle/support interface Acs Catalysis. 4: 32-39. DOI: 10.1021/cs4009368  1
2014 Liu B, Cheng L, Curtiss L, Greeley J. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces Surface Science. 622: 51-59. DOI: 10.1016/j.susc.2013.12.001  1
2014 Hu B, Getsoian A, Schweitzer NM, Das U, Kim H, Niklas J, Poluektov O, Curtiss LA, Stair PC, Miller JT, Hock AS. Selective propane dehydrogenation with single-site CoII on SiO2 by a non-redox mechanism Journal of Catalysis. 322: 24-37. DOI: 10.1016/j.jcat.2014.10.018  1
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  1
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  1
2014 Pol VG, Wen J, Lau KC, Callear S, Bowron DT, Lin CK, Deshmukh SA, Sankaranarayanan S, Curtiss LA, David WIF, Miller DJ, Thackeray MM. Probing the evolution and morphology of hard carbon spheres Carbon. 68: 104-111. DOI: 10.1016/j.carbon.2013.10.059  1
2014 Lau KC, Curtiss LA, Chan MKY, Greeley JP. Atomistic and first principles: Computational studies of LiO2 batteries The Lithium Air Battery: Fundamentals. 159-177. DOI: 10.1007/978-1-4899-8062-5_5  1
2013 Zhai D, Wang HH, Yang J, Lau KC, Li K, Amine K, Curtiss LA. Disproportionation in Li-O2 batteries based on a large surface area carbon cathode. Journal of the American Chemical Society. 135: 15364-72. PMID 24053681 DOI: 10.1021/ja403199d  1
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  1
2013 Kwon G, Ferguson GA, Heard CJ, Tyo EC, Yin C, DeBartolo J, Seifert S, Winans RE, Kropf AJ, Greeley J, Johnston RL, Curtiss LA, Pellin MJ, Vajda S. Size-dependent subnanometer Pd cluster (Pd4, Pd6, and Pd17) water oxidation electrocatalysis. Acs Nano. 7: 5808-17. PMID 23799858 DOI: 10.1021/nn400772s  1
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, ... ... Curtiss LA, et al. Magnetism in lithium-oxygen discharge product. Chemsuschem. 6: 1196-202. PMID 23670967 DOI: 10.1002/cssc.201300223  1
2013 Du P, Lu J, Lau KC, Luo X, Bareño J, Zhang X, Ren Y, Zhang Z, Curtiss LA, Sun YK, Amine K. Compatibility of lithium salts with solvent of the non-aqueous electrolyte in Li-O2 batteries. Physical Chemistry Chemical Physics : Pccp. 15: 5572-81. PMID 23463031 DOI: 10.1039/c3cp50500f  1
2013 Yang J, Zhai D, Wang HH, Lau KC, Schlueter JA, Du P, Myers DJ, Sun YK, Curtiss LA, Amine K. Evidence for lithium superoxide-like species in the discharge product of a Li-O2 battery. Physical Chemistry Chemical Physics : Pccp. 15: 3764-71. PMID 23389737 DOI: 10.1039/c3cp00069a  1
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  1
2013 Zhang Z, Hu L, Wu H, Weng W, Koh M, Redfern PC, Curtiss LA, Amine K. Fluorinated electrolytes for 5 v lithium-ion battery chemistry Energy and Environmental Science. 6: 1806-1810. DOI: 10.1039/c3ee24414h  1
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  1
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  1
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  1
2013 Ferguson G, Curtiss LA. Atomic-level modeling of organic electrolytes in lithium-ion batteries Acs Symposium Series. 1133: 217-233. DOI: 10.1021/bk-2013-1133.ch012  1
2013 Cheng L, Curtiss LA. Computational studies of structure and catalytic activity of vanadia for propane oxidative dehydrogenation Acs Symposium Series. 1132: 71-82. DOI: 10.1021/bk-2013-1132.ch002  1
2013 Cheng L, Ferguson GA, Zygmunt SA, Curtiss LA. Structure-activity relationships for propane oxidative dehydrogenation by anatase-supported vanadium oxide monomers and dimers Journal of Catalysis. 302: 31-36. DOI: 10.1016/j.jcat.2013.02.012  1
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  1
2013 Trahey L, Karan NK, Chan MKY, Lu J, Ren Y, Greeley J, Balasubramanian M, Burrell AK, Curtiss LA, Thackeray MM. Synthesis, characterization, and structural modeling of high-capacity, dual functioning MnO2 electrode/ electrocatalysts for Li-O2 cells Advanced Energy Materials. 3: 75-84. DOI: 10.1002/aenm.201200037  1
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  1
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  1
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  1
2012 Mehmood F, Rankin RB, Greeley J, Curtiss LA. Trends in methanol decomposition on transition metal alloy clusters from scaling and Brønsted-Evans-Polanyi relationships. Physical Chemistry Chemical Physics : Pccp. 14: 8644-52. PMID 22588638 DOI: 10.1039/c2cp00052k  1
2012 Lin Y, Wynveen A, Halley JW, Curtiss LA, Redfern PC. Self consistent tight binding model for dissociable water. The Journal of Chemical Physics. 136: 174507. PMID 22583249 DOI: 10.1063/1.4705667  1
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  1
2012 Tavassol H, Buthker JW, Ferguson GA, Curtiss LA, Gewirth AA. Solvent oligomerization during SEI formation on model systems for Li-ion battery anodes Journal of the Electrochemical Society. 159: A730-A738. DOI: 10.1149/2.067206jes  1
2012 Zhang L, Zhang Z, Redfern PC, Curtiss LA, Amine K. Molecular engineering towards safer lithium-ion batteries: A highly stable and compatible redox shuttle for overcharge protection Energy and Environmental Science. 5: 8204-8207. DOI: 10.1039/c2ee21977h  1
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  1
2012 He H, Zapol P, Curtiss LA. Computational screening of dopants for photocatalytic two-electron reduction of CO 2 on anatase (101) surfaces Energy and Environmental Science. 5: 6196-6205. DOI: 10.1039/c2ee02665a  1
2012 Feng Z, Cheng L, Kim CY, Elam JW, Zhang Z, Curtiss LA, Zapol P, Bedzyk MJ. Atomic-scale study of ambient-pressure redox-induced changes for an oxide-supported submonolayer catalyst: VO x/α-TiO 2(110) Journal of Physical Chemistry Letters. 3: 2845-2850. DOI: 10.1021/jz3011546  1
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  1
2012 Ferguson GA, Yin C, Kwon G, Tyo EC, Lee S, Greeley JP, Zapol P, Lee B, Seifert S, Winans RE, Vajda S, Curtiss LA. Stable subnanometer cobalt oxide clusters on ultrananocrystalline diamond and alumina supports: Oxidation state and the origin of sintering resistance Journal of Physical Chemistry C. 116: 24027-24034. DOI: 10.1021/jp3041956  1
2012 Kim H, Ferguson GA, Cheng L, Zygmunt SA, Stair PC, Curtiss LA. Structure-specific reactivity of alumina-supported monomeric vanadium oxide species Journal of Physical Chemistry C. 116: 2927-2932. DOI: 10.1021/jp209326h  1
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  1
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  1
2012 Russell J, Zapol P, Král P, Curtiss LA. Methane bond activation by Pt and Pd subnanometer clusters supported on graphene and carbon nanotubes Chemical Physics Letters. 536: 9-13. DOI: 10.1016/j.cplett.2012.03.080  1
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  1
2012 Adiga SP, Zapol P, Curtiss LA. Theoretical Studies of UNCD Properties Ultrananocrystalline Diamond: Synthesis, Properties and Applications: Second Edition. 85-102. DOI: 10.1016/B978-1-4377-3465-2.00003-7  1
2012 Ferguson GA, Mehmood F, Rankin RB, Greeley JP, Vajda S, Curtiss LA. Exploring computational design of size-specific subnanometer clusters catalysts Topics in Catalysis. 55: 353-365. DOI: 10.1007/s11244-012-9804-4  1
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  1
2012 Weng W, Zhang Z, Abouimrane A, Redfern PC, Curtiss LA, Amine K. Smart polymeric cathode material with intrinsic overcharge protection based on a 2,5-di-tert-butyl- 1,4-dimethoxybenzene core structure Advanced Functional Materials. 22: 4485-4492. DOI: 10.1002/adfm.201200458  1
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  1
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  1
2011 Redfern PC, Gruen DM, Curtiss L, Bruno P, Routbort J, Singh D. Effect of Al and B substitution on the electronic structure and thermoelectric properties of silicon carbide nanoparticles Nanoscience and Nanotechnology Letters. 3: 114-118. DOI: 10.1166/nnl.2011.1129  1
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  1
2011 Lau KC, Curtiss LA, Greeley J. Density functional investigation of the thermodynamic stability of lithium oxide bulk crystalline structures as a function of oxygen pressure Journal of Physical Chemistry C. 115: 23625-23633. DOI: 10.1021/jp206796h  1
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  1
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  1
2011 Weng W, Zhang Z, Schlueter JA, Redfern PC, Curtiss LA, Amine K. Improved synthesis of a highly fluorinated boronic ester as dual functional additive for lithium-ion batteries Journal of Power Sources. 196: 2171-2178. DOI: 10.1016/j.jpowsour.2010.09.110  1
2011 Weng W, Zhang Z, Redfern PC, Curtiss LA, Amine K. Fused ring and linking groups effect on overcharge protection for lithium-ion batteries Journal of Power Sources. 196: 1530-1536. DOI: 10.1016/j.jpowsour.2010.08.049  1
2011 Horner DA, Sternberg M, Zapol P, Curtiss LA. Carbon nanotunnels form from single-walled carbon nanotubes interacting with a diamond (100)-(2 × 1) surface Diamond and Related Materials. 20: 1103-1109. DOI: 10.1016/j.diamond.2011.06.018  1
2011 Curtiss LA, Redfern PC, Raghavachari K. Gn theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 810-825. DOI: 10.1002/wcms.59  1
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  1
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  1
2011 Curtiss LA, Lau KC, Redfern P, Greeley J, Zhang Z, Amine K. Computational studies of electrolyte stability for Li-air batteries Acs National Meeting Book of Abstracts 1
2011 Vajda S, Alonso J, Barcaro G, Curtiss L, Di Vece M, Elam J, Flytzani-Stephanopoulos M, Ferguson G, Fortunelli A, Hammer B, Lee B, Lee S, Lopez M, Molina L, Negreiros F. Catalysis by sub-nanometer size gold clusters Acs National Meeting Book of Abstracts 1
2011 Russell J, Zapol P, Kral P, Curtiss L. Methane catalysis by platinum tetramers supported by carbon nanotubes Acs National Meeting Book of Abstracts 1
2011 Vajda S, Lee S, Di Vece M, Lee B, Seifert S, Winans RE, Ferguson GA, Curtiss LA, Greeley JP, Qian Q, Neurock M, Goergen S, Si R, Stephanopoulos M, Wang X, et al. Size-and composition optimized sub-nanometer and nm size catalysts for low-temperature jet-fuel activation Acs National Meeting Book of Abstracts 1
2010 Mehmood F, Greeley J, Zapol P, Curtiss LA. Comparative density functional study of methanol decomposition on Cu4 and Co4 clusters. The Journal of Physical Chemistry. B. 114: 14458-66. PMID 20704288 DOI: 10.1021/jp101594z  1
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  1
2010 Lei Y, Mehmood F, Lee S, Greeley J, Lee B, Seifert S, Winans RE, Elam JW, Meyer RJ, Redfern PC, Teschner D, Schlögl R, Pellin MJ, Curtiss LA, Vajda S. Increased silver activity for direct propylene epoxidation via subnanometer size effects. Science (New York, N.Y.). 328: 224-8. PMID 20378815 DOI: 10.1126/science.1185200  1
2010 Narayan RJ, Adiga SP, Pellin MJ, Curtiss LA, Hryn AJ, Stafslien S, Chisholm B, Shih CC, Shih CM, Lin SJ, Su YY, Jin C, Zhang J, Monteiro-Riviere NA, Elam JW. Atomic layer deposition-based functionalization of materials for medical and environmental health applications. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 368: 2033-64. PMID 20308114 DOI: 10.1098/rsta.2010.0011  1
2010 Lee S, Lee B, Mehmood F, Seifert S, Libera JA, Elam JW, Greeley J, Zapol P, Curtiss LA, Pellin MJ, Stair PC, Winans RE, Vajda S. Oxidative decomposition of methanol on subnanometer palladium clusters: The effect of catalyst size and support composition Journal of Physical Chemistry C. 114: 10342-10348. DOI: 10.1021/jp912220w  1
2010 Iddir H, Curtiss LA. Li ion diffusion mechanisms in bulk monoclinic Li2CO 3crystals from density functional studies Journal of Physical Chemistry C. 114: 20903-20906. DOI: 10.1021/jp1086569  1
2010 He H, Zapol P, Curtiss LA. A theoretical study of CO2 anions on anatase (101) surface Journal of Physical Chemistry C. 114: 21474-21481. DOI: 10.1021/jp106579b  1
2010 Narayan RJ, Adiga SP, Pellin MJ, Curtiss LA, Stafslien S, Chisholm B, Monteiro-Riviere NA, Brigmon RL, Elam JW. Atomic layer deposition of nanoporous biomaterials Materials Today. 13: 60-64. DOI: 10.1016/S1369-7021(10)70035-3  1
2010 Zhang Z, Zhang L, Schlueter JA, Redfern PC, Curtiss L, Amine K. Understanding the redox shuttle stability of 3,5-di-tert-butyl-1,2-dimethoxybenzene for overcharge protection of lithium-ion batteries Journal of Power Sources. 195: 4957-4962. DOI: 10.1016/j.jpowsour.2010.02.075  1
2010 Curtiss LA, Redfern PC, Raghavachari K. Assessment of Gaussian-4 theory for energy barriers Chemical Physics Letters. 499: 168-172. DOI: 10.1016/j.cplett.2010.09.012  1
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  1
2010 Adiga SP, Curtiss LA, Gruen DM. Molecular dynamics simulations of nanodiamond graphitization Nanodiamonds: Applications in Biology and Nanoscale Medicine. 35-54. DOI: 10.1007/978-1-4419-0531-4_2  1
2010 Curtiss LA, Greeley J, Redfern P, Zapol P, Vajda S, Zygmunt S. Density functional studies of subnanometer clusters: The role of size and support on their catalytic activity Acs National Meeting Book of Abstracts 1
2010 Curtiss L, Greeley J, Vadja S. Tiny trimer, big result Chemical Engineer. 46-48.  1
2009 Adiga SP, Jin C, Curtiss LA, Monteiro-Riviere NA, Narayan RJ. Nanoporous membranes for medical and biological applications. Wiley Interdisciplinary Reviews. Nanomedicine and Nanobiotechnology. 1: 568-81. PMID 20049818 DOI: 10.1002/wnan.50  1
2009 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA. Investigation of Gaussian4 theory for transition metal thermochemistry. The Journal of Physical Chemistry. A. 113: 5170-5. PMID 19341257 DOI: 10.1021/jp809179q  1
2009 Vajda S, Pellin MJ, Greeley JP, Marshall CL, Curtiss LA, Ballentine GA, Elam JW, Catillon-Mucherie S, Redfern PC, Mehmood F, Zapol P. Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane. Nature Materials. 8: 213-6. PMID 19202544 DOI: 10.1038/nmat2384  1
2009 Mehmood F, Greeley J, Curtiss LA. Density functional studies of methanol decomposition on subnanometer Pd clusters Journal of Physical Chemistry C. 113: 21789-21796. DOI: 10.1021/jp907772c  1
2009 Kim HS, Zygmunt SA, Stair PC, Zapol P, Curtiss LA. Monomeric vanadium oxide on a θ-Al 2O 3 support: A combined experimental/theoretical study Journal of Physical Chemistry C. 113: 8836-8843. DOI: 10.1021/jp900158e  1
2009 Titov A, Zapol P, Kral P, Liu DJ, Iddir H, Baishya K, Curtiss LA. Catalytic Fe-xN sites in carbon nanotubes Journal of Physical Chemistry C. 113: 21629-21634. DOI: 10.1021/jp810792d  1
2009 Redfern PC, Gruen D, Curtiss LA. Effect of boron substitution on the electronic structure of nanographene and its relevance to the thermoelectric transport properties in nanocarbon ensembles Chemical Physics Letters. 471: 264-268. DOI: 10.1016/j.cplett.2009.02.040  1
2009 Zygmunt SA, Brandt DS, Redfern PC, Zapol P, Curtiss LA. Spin-crossing enhancement of oxidative dehydrogenation of propane on supported vanadium oxide catalysts Acs National Meeting Book of Abstracts 1
2008 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA, Rassolov V. Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn. The Journal of Chemical Physics. 128: 144122. PMID 18412438 DOI: 10.1063/1.2896084  1
2008 Adiga SP, Curtiss LA, Elam JW, Pellin MJ, Shih CC, Shih CM, Lin SJ, Su YY, Gittard SD, Zhang J, Narayan RJ. Nanoporous materials for biomedical devices Jom. 60: 26-32. DOI: 10.1007/s11837-008-0028-9  1
2007 Curtiss LA, Redfern PC, Raghavachari K. Gaussian-4 theory using reduced order perturbation theory. The Journal of Chemical Physics. 127: 124105. PMID 17902891 DOI: 10.1063/1.2770701  1
2007 Curtiss LA, Redfern PC, Raghavachari K. Gaussian-4 theory. The Journal of Chemical Physics. 126: 084108. PMID 17343441 DOI: 10.1063/1.2436888  1
2007 Freitas RA, Allis DG, Merkle RC. Horizontal Ge-substituted polymantane-based C2 dimer placement tooltip motifs for diamond mechanosynthesis Journal of Computational and Theoretical Nanoscience. 4: 433-442. DOI: 10.1166/jctn.2007.004  1
2007 Redfern P, Kupka T, Curtiss L. Quantum chemical studies of Li ion hopping mechanism in polymer electrolytes Ecs Transactions. 3: 163-167. DOI: 10.1149/1.2798658  1
2007 Iddir H, Fong DD, Zapol P, Fuoss PH, Curtiss LA, Zhou GW, Eastman JA. Order-disorder phase transition of the Cu(001) surface under equilibrium oxygen pressure Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.241404  1
2007 Barnard AS, Curtiss LA. Modeling the preferred shape, orientation and aspect ratio of gold nanorods Journal of Materials Chemistry. 17: 3315-3323. DOI: 10.1039/b704798c  1
2007 Adiga SP, Zapol P, Curtiss LA. Structure and morphology of hydroxylated amorphous alumina surfaces Journal of Physical Chemistry C. 111: 7422-7429. DOI: 10.1021/jp0701035  1
2007 Erdin S, Lin Y, Halley JW, Zapol P, Redfern P, Curtiss L. Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water Journal of Electroanalytical Chemistry. 607: 147-157. DOI: 10.1016/j.jelechem.2007.03.016  1
2007 Horner DA, Redfern PC, Sternberg M, Zapol P, Curtiss LA. Increased reactivity of single wall carbon nanotubes at carbon ad-dimer defect sites Chemical Physics Letters. 450: 71-75. DOI: 10.1016/j.cplett.2007.10.079  1
2007 Vega-Arroyo M, LeBreton PR, Zapol P, Curtiss LA, Rajh T. Quantum chemical study of TiO2/dopamine-DNA triads Chemical Physics. 339: 164-172. DOI: 10.1016/j.chemphys.2007.06.037  1
2007 Zygmunt SA, Friedhoff JW, Redfern PC, Zapol P, Sternberg M, Adiga SP, Curtiss LA. Density functional study of propane oxidative dehydrogenation by VO4H3 and V2O7H4 molecules in the gas phase and supported on TiO2 Acs National Meeting Book of Abstracts 1
2007 Zygmunt SA, Friedhoff JW, Redfern PC, Zapol P, Sternberg M, Adiga SP, Curtiss LA. Spin acceleration of oxidative dehydrogenation of propane on supported vanadium oxide catalysts Acs National Meeting Book of Abstracts 1
2007 Elam JW, Pellin MJ, Curtiss LA, Wang HH, Krumdick GK, Libera JA, Zajac GW, Cohen SA, Stair PC. Development of highly selective oxidation catalysts by atomic layer deposition 2007 Aiche Spring National Meeting 1
2006 Barnard AS, Curtiss LA. Predicting the shape and structure of face-centered cubic gold nanocrystals smaller than 3 nm. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1544-53. PMID 16755641 DOI: 10.1002/cphc.200600107  1
2006 Redfern PC, Zapol P, Sternberg M, Adiga SP, Zygmunt SA, Curtiss LA. Quantum chemical study of mechanisms for oxidative dehydrogenation of propane on vanadium oxide. The Journal of Physical Chemistry. B. 110: 8363-71. PMID 16623521 DOI: 10.1021/jp056228w  1
2006 Sternberg M, Curtiss LA, Gruen DM, Kedziora G, Horner DA, Redfern PC, Zapol P. Carbon ad-dimer defects in carbon nanotubes. Physical Review Letters. 96: 075506. PMID 16606108 DOI: 10.1103/PhysRevLett.96.075506  1
2006 Beloborodov IS, Zapol P, Gruen DM, Curtiss LA. Transport properties of n-type ultrananocrystalline diamond films Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.235434  1
2006 Zapol P, Sternberg M, Curtiss LA. Theoretical Studies of UNCD Synthesis and Properties Ultrananocrystalline Diamond: Synthesis, Properties, and Applications. 273-302. DOI: 10.1016/B978-081551524-1.50010-X  1
2005 Barnard AS, Zapol P, Curtiss LA. Modeling the Morphology and Phase Stability of TiO2 Nanocrystals in Water. Journal of Chemical Theory and Computation. 1: 107-16. PMID 26641122 DOI: 10.1021/ct0499635  1
2005 Chen LX, Shaw GB, Tiede DM, Zuo X, Zapol P, Redfern PC, Curtiss LA, Sooksimuang T, Mandal BK. Excited state dynamics and structures of functionalized phthalocyanines. 1. Self-regulated assembly of zinc helicenocyanine. The Journal of Physical Chemistry. B. 109: 16598-609. PMID 16853112 DOI: 10.1021/jp051947w  1
2005 Xiong G, Elam JW, Feng H, Han CY, Wang HH, Iton LE, Curtiss LA, Pellin MJ, Kung M, Kung H, Stair PC. Effect of atomic layer deposition coatings on the surface structure of anodic aluminum oxide membranes. The Journal of Physical Chemistry. B. 109: 14059-63. PMID 16852765 DOI: 10.1021/jp0503415  1
2005 Curtiss LA, Redfern PC, Raghavachari K. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. The Journal of Chemical Physics. 123: 124107. PMID 16392475 DOI: 10.1063/1.2039080  1
2005 Barnard AS, Lin XM, Curtiss LA. Equilibrium morphology of face-centered cubic gold nanoparticles >3 nm and the shape changes induced by temperature. The Journal of Physical Chemistry. B. 109: 24465-72. PMID 16375449 DOI: 10.1021/jp054279n  1
2005 Barnard AS, Curtiss LA. Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry. Nano Letters. 5: 1261-6. PMID 16178221  0.72
2005 Duan Y, Halley JW, Curtiss L, Redfern P. Mechanisms of lithium transport in amorphous polyethylene oxide. The Journal of Chemical Physics. 122: 54702. PMID 15740341 DOI: 10.1063/1.1839555  1
2005 Raghavachari K, Curtiss LA. G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry Theory and Applications of Computational Chemistry. 785-812. DOI: 10.1016/B978-044451719-7/50070-6  1
2005 Curtiss LA, Gordon MS. Preface Computational Materials Chemistry: Methods and Applications. ix. DOI: 10.1007/1-4020-2117-8  1
2005 Adiga SP, Zapol P, Curtiss LA. Atomistic simulations of nanoporous anodic aluminum oxide Materials Research Society Symposium Proceedings. 900: 439-444.  1
1992 Curtiss L, Halley JW, Wang XR. Jahn-Teller effect in liquids: General principles and a molecular-dynamics simulation of the cupric ion in water. Physical Review Letters. 69: 2435-2438. PMID 10046484 DOI: 10.1103/PhysRevLett.69.2435  1
1992 Wong L, Curtiss LK, Huang J, Mann CJ, Maldonado B, Roheim PS. Altered epitope expression of human interstitial fluid apolipoprotein A-I reduces its ability to activate lecithin cholesterol acyl transferase. The Journal of Clinical Investigation. 90: 2370-5. PMID 1281832 DOI: 10.1172/JCI116127  0.32
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