Publications

Peer-reviewed publications of research supported in part or in whole under an EFRC are listed below. Publications are ordered first by year, then alphabetically by EFRC acronym, and finally alphabetically by first author. Links to the DOI and associated EFRC appear at the end of each citation. The publication list is updated periodically; the last such update was May 21, 2014.

2601.Shuttle, Christopher G.; Treat, Neil D.; Douglas, Jessica D.; Frechet, Jean M.J.; and Chabinyc, Michael L.  Deep Energetic Trap States in Organic Photovoltaic Devices  Advanced Energy Materials, 2, 111–119 (2012).  [DOI: 10.1002/aenm.201100541External link] [CEEM]
2602.Sztein, Alexander; Bowers, John E.; DenBaars, Steven; and Nakamura, Shuji  Thermoelectric properties of lattice matched InAlN on semi-insulating GaN templates  Journal of Applied Physics, 112, 083716 (2012).  [DOI: 10.1063/1.4759287External link] [CEEM]
2603.Takacs, C. J.; Sun, Y. M.; Welch, G. C.; Perez, L. A.; Liu, X. F.; Wen, W.; Bazan, G. C.; and Heeger, A. J.  Solar Cell Efficiency, Self-Assembly, and Dipole-Dipole Interactions of Isomorphic Narrow-Band-Gap Molecules  Journal of the American Chemical Society, 134, 16597-16606 (2012).  [DOI: 10.1021/Ja3050713External link] [CEEM]
2604.Toledo, Nikholas G.; Friedman, Daniel J.; Farrell, Rober M.; Perl, Emmett E.; Lin, Chieh-Ting (Tony); Bowers, John E.; Speck, J. S.; and Mishra, U. K.  Design of integrated III-nitride/non-III-nitride tandem photovoltaic devices  Journal of Applied Physics, 111, 054503 (2012).  [DOI: 10.1063/1.3690907External link] [CEEM]
2605.van der Poll, T. S.; Love, J. A.; Nguyen, T. Q.; and Bazan, G. C.  Non-Basic High-Performance Molecules for Solution-Processed Organic Solar Cells  Advanced Materials, 24, 3646-3649 (2012).  [DOI: 10.1002/Adma.201201127External link] [CEEM]
2606.Wang, M. F.; Chesnut, E.; Sun, Y. M.; Tong, M. H.; Guide, M.; Zhang, Y.; Treat, N. D.; Varotto, A.; Mayer, A.; Chabinyc, M. L.; Nguyen, T. Q.; and Wudl, F.  PCBM Disperse-Red Ester with Strong Visible-Light Absorption: Implication of Molecular Design and Morphological Control for Organic Solar Cells  Journal of Physical Chemistry C, 116, 1313-1321 (2012).  [DOI: 10.1021/Jp209782cExternal link] [CEEM]
2607.Widjonarko, N. E.; Ratcliff, E. L.; Perkins, C. L.; Sigdel, A. K.; Zakutayev, A.; Ndione, P. F.; Gillaspie, D. T.; Ginley, D. S.; Olson, D. C.; and Berry, J. J.  Sputtered nickel oxide thin film for efficient hole transport layer in polymer-fullerene bulk-heterojunction organic solar cell  Thin Solid Films, 520, 3813-3818 (2012).  [DOI: 10.1016/J.Tsf.2011.10.059External link] [CEEM]
2608.Wu, Yuh-Renn; Shivaraman, R.; Wang, Kuang-Chung; and Speck, J. S.  Analyzing the physical properties of InGaN multiple quantum well light emitting diodes from nano scale structure  App Phys Lett., 101, 083505 (2012).  [DOI: 10.1063/1.4747532External link] [CEEM]
2609.Yazawa, Kazuaki; and Shakouri, Ali  Scalable Cost/Performance Analysis for Thermoelectric Waste Heat Recovery Systems  Journal of Electronic Materials, , (2012).  [DOI: 10.1007/s11664-012-2049-yExternal link] [CEEM]
2610.Yazawa, Kazuaki; and Shakouri, Ali  Cost-effective waste heat recovery using thermoelectric systemxs  Journal of Material Research, , (2012).  [DOI: 10.1557/jmr.2012.79External link] [CEEM]
2611.Yazawa, Kazuaki; and Shakouri, Ali  Optimization of power and efficiency of thermoelectric devices with asymmetric thermal contacts  Journal of Applied Physics, 111, 024509 (2012).  [DOI: 10.1063/1.3679544External link] [CEEM]
2612.Zhang, Lixin; McMahon, W. E.; Liu, Y.; Cai, Y.; Xie, M. H.; Wang, N.; and Zhang, S. B.  Triple-period partial misfit dislocations at the InN/GaN (0001) interface: A new dislocation core structure for III-N materials  Surface Science, 606, 1728-1738 (2012).  [DOI: 10.1016/j.susc.2012.07.018External link] [CEEM]
2613.Zhang, Y. C.; Day, T.; Snedaker, M. L.; Wang, H.; Kramer, S. L. B. ; Birkel, C. S.; Ji, X. L.; Liu, D. Y.; Snyder, G. J.; and Stucky, G. D.  A Mesoporous Anisotropic n-Type Bi2Te3 Monolith with Low Thermal Conductivity as an Efficient Thermoelectric Material  Advanced Materials, 24, 5065-5070 (2012).  [DOI: 10.1002/Adma.201201974External link] [CEEM]
2614.Zhang, Hong-Li; and Morse, Daniel E.  Transforming large-scale industrially produced carbon nanotubes to high-performance electrode materials for lithium-ion batteries  Journal of Material Research, 27, 410-416 (2012).  [DOI: 10.1557/jmr.2011.397External link] [CEEM]
2615.Zhang, Yichi; Snedaker, Matt; Birkel, Christina S; Mubeen, Syed ; Ji, Xiulei; Shi, Yifeng; Liu, Deyu; Liu, Xiaonao; Moskovits, Martin; and Stucky, Galen D.  Silver-Based Intermetallic Heterostructures in Sb2Te3 Thick Films with Enhanced Thermoelectric Power Factors  Nano Lett., 12, 1075–1080 (2012).  [DOI: 10.1021/nl204346gExternal link] [CEEM]
2616.Zhang, Yuan; Kim, Chunki; Lin, Jason; and Nguyen, Thuc-Quyen  Solution-Processed Ambipolar Field-Effect Transistor Based on Diketopyrrolopyrrole Functionalized with Benzothiadiazole  Advanced Functional Materials, 22, 97-105 (2012).  [DOI: 10.1002/adfm.201101820External link] [CEEM]
2617.Baginska, M.; Blaiszik, B. J.; Merriman, R. J.; Sottos, Nancy R.; Moore, Jeffrey S.; and White, Scott R.  Autonomic Shutdown of Lithium-Ion Batteries Using Thermoresponsive Microspheres  Adv. Energy Mater., 2, 583-590 (2012).  [DOI: 10.1002/aenm.201100683External link] [CEES]
2618.Blaiszik, B. J.; Kramer, S. L. B. ; Grady, M. E.; McIlroy, D. A.; Moore, Jeffrey S.; Sottos, Nancy R.; and White, Scott R.  Autonomic Restoration of Electrical Conductivity  Adv. Mater., 24, 398-401 (2012).  [DOI: 10.1002/adma.201102888External link] [CEES]
2619.Chan, Maria K. Y.; Wolverton, Christopher; and Greeley, Jeffrey P  First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon  J. Am. Chem. Soc., 134, 14362-14374 (2012).  [DOI: 10.1021/ja301766zExternal link] [CEES]
2620.Chattopadhyay, Sudeshna; Lipson, Albert L.; Karmel, Hunter J.; Emery, Jonathan D.; Fister, T. T.; Fenter, Paul; Hersam, Mark C.; and Bedzyk, Michael J.  In Situ X-ray Study of the Solid Electrolyte Interphase (SEI) Formation on Graphene as a Model Li-ion Battery Anode  Chem. Mater., 24, 3038-3043 (2012).  [DOI: 10.1021/cm301584rExternal link] [CEES]
2621.Comstock, David J.; Elam, Jeffrey W.; Pellin, Michael J.; and Hersam, Mark C.  High aspect ratio nanoneedle probes with an integrated electrode at the tip apex   Rev. Sci. Instrum., 83, 113704 (2012).  [DOI: 10.1063/1.4767248External link] [CEES]
2622.Comstock, David J.; and Elam, Jeffrey W.  Atomic Layer Deposition of Ga2O3 Films Using Trimethylgallium and  Chem. Mater., 24, 4011-4018 (2012).  [DOI: 10.1021/cm300712xExternal link] [CEES]
2623.Fister, T. T.; Long, Brandon R.; Gewirth, Andrew A.; Shi, B.; Assoufid, Lahsen; and Fenter, Paul  Real-time Observations of Interfacial Lithiation in a Metal Silicide Thin Film  J. Phys. Chem C, 116, 22341-22345 (2012).  [DOI: 10.1021/jp305465jExternal link] [CEES]
2624.Hayner, Cary M.; Zhao, Xin; and Kung, Harold H  Materials for Rechargeable Lithium Ion Batteries  Ann. Rev. Chem. Biomolec. Eng., 3, 445-471 (2012).  [DOI: 10.1146/annurev-chembioeng-062011-081024External link] [CEES]
2625.Jaber-Ansari, Laila; and Hersam, Mark C.  Solution-processed graphene materials and composites  MRS Bull., 37, 1167-1175 (2012).  [DOI: 10.1557/mrs.2012.182External link] [CEES]
2626.Karan, Naba K; Balasubramanian, M.; Fister, T. T.; Burrell, Anthony K.; and Du, Peng  Bulk-sensitive characterization of the discharged products in a Li-O2 batteries by non-resonant inelastic x-ray scattering  J. Phys. Chem. C, 116, 18132-18138 (2012).  [DOI: 10.1021/jp306298eExternal link] [CEES]
2627.Lipson, Albert L.; Chattopadhyay, Sudeshna; Karmel, Hunter J.; Fister, T. T.; Emery, Jonathan D.; Dravid, Vinayak; Thackeray, Michael; Fenter, Paul; Bedzyk, Michael J.; and Hersam, Mark C.  Enhanced lithiation of doped 6H silicon carbide (0001) via high temperature vacuum growth of epitaxial graphene  J. Phys. Chem. C, 116, 20949-20957 (2012).  [DOI: 10.1021/jp307220yExternal link] [CEES]
2628.Luo, Jiayan; Zhao, Xin; Wu, Jinsong; Jang, Hee Dong; Kung, Harold H; and Huang, Jiaxing  Crumpled Graphene-Encapsulated Si Nanoparticles for Lithium Ion Battery Anodes  J. Phys. Chem. Lett,, 3, 1824-1829 (2012).  [DOI: 10.1021/jz3006892External link] [CEES]
2629.Mukherjee, Prabuddha; Lagutchev, Alexei; and Dlott, Dana D.  In situ Probing of Solid-Electrolyte Interfaces with Nonlinear Coherent Vibrational Spectroscopy  J. Electrochem. Soc., 159, A244-A252 (2012).  [DOI: 10.1149/2.022203jesExternal link] [CEES]
2630.Odom, Susan A.; Tyler, Timothy P.; Caruso, Mary M.; Ritchey, Joshua A.; Schulmerich, Matthew V; Robinson, Scott J.; Bhargava, Rohit; Sottos, Nancy R.; White, Scott R.; Hersam, Mark C.; and Moore, Jeffrey S.  Autonomic Restoration of Electrical Conductivity using Polymer-stabilized Carbon Nanotube and Graphene Microcapsules  App Phys Lett., 101, 043106 (2012).  [DOI: 10.1063/1.4737935External link] [CEES]
2631.Odom, Susan A.; Chayanupatkul, Sarut; Blaiszik, B. J.; Zhao, Ou; Jackson, Aaron C.; Braun, Paul V.; Sottos, Nancy R.; White, Scott R.; and Moore, Jeffrey S.  A Self-healing Conductive Ink  Adv. Mater., 24, 2578-2581 (2012).  [DOI: 10.1002/adma.201200196External link] [CEES]
2632.Pol, Vilas G.; Calderon-Moreno, Jose M.; and Thackeray, Michael  Autogenic synthesis of SnO2 materials and their structural, electrochemical,  J. Solid State Chem., 196, 21-28 (2012).  [DOI: 10.1016/j.jssc.2012.07.047External link] [CEES]
2633.Rosen, Brian A.; Haan, John L.; Mukherjee, Prabuddha; Braunschweig, Bjorn; Zhu, Wei; Salehi-Khojin, Amin; Dlott, Dana D.; and Masel, Richard I.  In Situ Spectroscopic Examination of a Low Overpotential Pathway for Carbon Dioxide Conversion to Carbon Monoxide  J. Phys. Chem. C, 116, 15307-15312 (2012).  [DOI: 10.1021/jp210542vExternal link] [CEES]
2634.Tavassol, Hadi; Buthker, Joseph W.; Ferguson, Glen A.; Curtiss, Larry A; and Gewirth, Andrew A.  Solvent Oligomerization during SEI Formation on Model Systems for Li-Ion Battery Anodes  J. Electrochem. Soc., 6, A730-A738 (2012).  [DOI: 10.1149/2.067206jesExternal link] [CEES]
2635.Thackeray, Michael; Wolverton, Christopher; and Isaacs, Eric D.  Electrical Energy Storage for Transportation – Approaching the Limits of, and Going Beyond, Lithium-Ion Batteries  Energy Environ. Sci., 5, 7854-7863 (2012).  [DOI: 10.1039/c2ee21892eExternal link] [CEES]
2636.Weng, Wei; Zhang, Zhengcheng; Abouimrane, Ali; Redfern, Paul C; Curtiss, Larry A; and Amine, Khalil  Smart Polymeric Cathode Material with Intrinsic Overcharge Protection Based on a 2,5-Di-tert-butyl- 1,4-dimethoxybenzene Core Structure  Adv. Func. Mater., , (2012).  [DOI: 10.1002/adfm.201200458External link] [CEES]
2637.Zhao, Xin; Hayner, Cary M.; Kung, Mayfair C; and Kung, Harold H  Photothermal-assisted fabrication of iron fluoride/graphene composite paper cathodes for high-energy lithium-ion batteries  Chem. Comm., , (2012).  [DOI: 10.1039/C2CC33973KExternal link] [CEES]
2638.Alecu, I. M.; Zheng, J.; Papajak, E.; Yu, T.; and Truhlar, D. G.  Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multi-Structural Variational Transition State Theory with Multidim  Journal of Physical Chemistry A, 116, 12206-12213 (2012).  [DOI: 10.1021/jp308460yExternal link] [CEFRC]
2639.Botero, M. L.; Huang, Y.; Zhu, D. L.; and Law, C. K.  Synergistic combustion of droplets of ethanol, diesel and biodiesel mixtures  Fuel, 94, 342–347 (2012).  [DOI: 10.1016/j.fuel.2011.10.049External link] [CEFRC]
2640.Burke, M. P.; Chaos, M.; Ju, Yiguang; Dryer, F. L. ; and Klippenstein, S. J.  Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion  Int. J. Chem. Kinet., 44, 444-474 (2012).  [DOI: 10.1002/kin.20603External link] [CEFRC]
2641.Chaudhuri, S.; Wu, F. J.; Zhu, D. L.; and Law, C. K.  Flame speed and self-similar propagation of expanding turbulent premixed flames  Physical Review Letters, 108, (2012).  [DOI: 10.1103/PhysRevLett.108.044503External link] [CEFRC]
2642.Cook, R. D.; Davidson, David F.; and Hanson, Ronald K.  Multi-Species Laser Measurements of n-Butanol Pyrolysis behind Reflected Shock Waves,” International Journal of Chemical Kinetics  International Journal of Chemical Kinetics, 44, (2012).  [DOI: 10.1002/kin.20713External link] [CEFRC]
2643.Das, A. K.; Uddi, M.; and Sung, C. J.  Two-Line Thermometry and H2O Measurement for Reactive Mixtures in Rapid Compression Machine near 7.6μm  Combustion and Flame, 159, 3493-3501 (2012).  [DOI: 10.1016/j.combustflame.2012.06.020External link] [CEFRC]
2644.Das, A.; Sung, C. J.; Zhang, Y.; and Mittal, G.  Ignition Delay Study of Moist Hydrogen/Oxidizer Mixtures using a Rapid Compression Machine  International Journal of Hydrogen Energy, 37, 6901–6911 (2012).  [DOI: 10.1016/j.ijhydene.2012.01.111External link] [CEFRC]
2645.Dievart, P. ; Won, Sang Hee; Dooley, S.; Dryer, F. L. ; and Ju, Yiguang  A Kinetic Model for Methyl Decanoate Combustion  Combustion and Flame, 159, 1793-1805 (2012).  [DOI: 10.1016/j.combustflame.2012.01.002External link] [CEFRC]
2646.Dooley, S.; Uddi, M.; Won, Sang Hee; Sun, W.; Dryer, F. L. ; and Ju, Yiguang  Methyl Butanoate Inhibition of n-heptane Diffusion Flames through an Evaluation of Transport and Chemical Kinetics  Combustion and Flame, 159, 1371-1384 (2012).  [DOI: 10.1016/j.combustflame.2011.09.016External link] [CEFRC]
2647.Farooq, A.; Ren, W.; Lam, K. Y.; Davidson, David F.; Hanson, Ronald K.; and Westbrook, Charles K.  Shock Tube Studies of Methyl Butanoate Pyrolysis with Relevance to BioDiesel  Combustion and Flame, 159, 3235-3241 (2012).  [DOI: 10.1016/j.combustflame.2012.05.013External link] [CEFRC]
2648.Feng, Q.; Wang, Y. L. ; Tsotsis, T. T.; and Egolfopoulos, Fokion N.  Formation of nitrogen oxides in flames of model biodiesel fuels  Industrial & Engineering Chemistry Research, 51, 9719-9732 (2012).  [DOI: 10.1021/ie203015aExternal link] [CEFRC]
2649.Feng, Q.; Jalali, A.; Fincham, A. M.; Wang, Y. L. ; Tsotsis, T. T.; and Egolfopoulos, Fokion N.  Soot formation in flames of model biodiesel fuels  Combustion and Flame, 159, 1876–1893 (2012).  [DOI: 10.1016/j.combustflame.2012.01.003External link] [CEFRC]
2650.Fong, D.; Bechtold, J. K.; and Law, C. K.  Asymptotic structure of laminar diffusion flames at high pressure  Physics of Fluids, 24, (2012).  [DOI: 10.1063/1.4748344External link] [CEFRC]
2651.Goldsmith, C. F.; Magoon, G. R. ; and Green, W. H.  Database of Small Molecule Thermochemistry for Combustion  Journal of Physical Chemistry A, 116, 9033-9057 (2012).  [DOI: 10.1021/jp303819eExternal link] [CEFRC]
2652.Goldsmith, C. F.; Green, W. H.; and Klippenstein, S. J.  Role of O2 + QOOH in Low-Temperature Ignition of Propane: 1. Temperature and Pressure Dependent Rate Coefficients  J. Phys. Chem. A, 116, 3325-3346 (2012).  [DOI: 10.1021/jp210722wExternal link] [CEFRC]
2653.Gruber, A. E.; Chen, J. H.; Valiev, D.; and Law, C. K.  Direct numerical simulation of premixed flame boundary layer flashback in turbulent channel flow  Journal of Fluid Mechanics, 709, 516-542 (2012).  [DOI: 10.1017/jfm.2012.345External link] [CEFRC]
2654.Labbe, N. J.; Seshadri, V.; Kasper, T.; Hansen, N.; Obwald, P.; Kohse-Hoinghaus, K.; and Westmoreland, P. R.  Flame Chemistry of Tetrahydropyran as a Model Heteroatomic Biofuel  Proceedings of the Combustion Institute, 34, (2012).  [DOI: 10.1016/j.proci.2012.07.027External link] [CEFRC]
2655.Law, C. K.; and Zhao, P.  NTC-affected ignition in nonpremixed counterflow  Combustion and Flame, 159, 1044-1054 (2012).  [DOI: 10.1016/j.combustflame.2011.10.012External link] [CEFRC]
2656.Law, C. K.  Fuel options for next generation chemical propulsion  AIAA Journal, 50, 19-36 (2012).  [DOI: 10.2514/1.J051328External link] [CEFRC]
2657.Lefkowitz, J. K.; Heyne, J. S.; Won, Sang Hee; Dooley, S.; Kim, H. H.; Haas, F. M.; Jahangirian, S.; Dryer, F. L. ; and Ju, Yiguang  A Chemical Kinetic Study of tertiary-Butanol in a Flow Reactor and a Counterflow Diffusion Flame  Combustion and Flame, 159, 968-978 (2012).  [DOI: 10.1016/j.combustflame.2011.10.004External link] [CEFRC]
2658.Li, Y.; Suyleymanov, Y.; Yang, M. H.; Green, W. H.; and Guo, Hua  Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects  Journal of Physical Chamistry Letters, 4, 48-52 (2012).  [DOI: 10.1021/jz3019513External link] [CEFRC]
2659.Mittal, G.; Raju, M. P.; and Sung, C. J.  Vortex Formation in a Rapid Compression Machine: Influence of Physical and Operating Parameters  Fuel, 94, 409-417 (2012).  [DOI: 10.1016/j.fuel.2011.08.034External link] [CEFRC]
2660.Nikraz, S.; Phares, Denis J.; and Wang, Hai  Mesoporous titania films prepared by flame stabilized on a rotating surface-Application in dye sensitized solar cells  Journal of Physical Chemistry C, 116, 5342-5351 (2012).  [DOI: 10.1021/jp2095533External link] [CEFRC]
2661.Oluwole, O. O.; Shi, Y.; Wong, H. W.; and Green, W. H.  An Exact-Steady-state Adaptive Chemistry method for combustion simulations: combining the efficiency of reduced models and the accuracy of the full model  Combustion & Flame, 159, 2352-2362 (2012).  [DOI: 10.1016/j.combustflame.2012.02.011External link] [CEFRC]
2662.Oyeyemi, V. B.; Keith, J.; and Carter, Emily A  Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures  J. Phys. Chem. Lett., 3, 289-293 (2012).  [DOI: 10.1021/jz201564gExternal link] [CEFRC]
2663.Pang, G. A.; Hanson, Ronald K.; Golden, David; and Bowman, C. T.  Rate Constant Measurements for the Overall Reaction of OH + 1-Butanol → Products from 900 -1200 K  Journal of Physical Chemistry A, 116, 2475-2483 (2012).  [DOI: 10.1021/jp211885pExternal link] [CEFRC]
2664.Papajak, E.; Seal, P.; Xu, X.; and Truhlar, D. G.  Thermochemistry of Radicals Formed by Hydrogen Abstraction from 1-Butanol, 2-Methyl-1-propanol, and Butanal  Journal of Chemical Physics, 137, 1-13 (2012).  [DOI: 10.1063/1.4742968External link] [CEFRC]
2665.Ranzi, E.; Frassoldata, A.; Grana, R.; Cuoci, A.; Faravelli, T.; Kelley, A. P.; and Law, C. K.  Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbons and oxygenated fuels  Progress in Energy and Combustion Science, 38, 468-501 (2012).  [DOI: 10.1016/j.pecs.2012.03.004External link] [CEFRC]
2666.Seal, P.; Oyedepo, G.; Truhlar, D. G.; and ,  Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and Then Some  Journal of Physical Chemistry A, , (2012).  [DOI: 10.1021/jp310910fExternal link] [CEFRC]
2667.Seal, P.; Papajak, E.; Yu, T.; and Truhlar, D. G.  Statistical Thermodynamics of 1-Butanol, Methyl-1-Propanol, and Butanal  Journal of Chemical Physics, 136, (2012).  [DOI: 10.1063/1.3674995External link] [CEFRC]
2668.Seal, P.; Papajak, E.; and Truhlar, D. G.  Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition State Calculations of a Reaction with 262 Conformations of the Transition State  Journal of Physical Chemistry Letters, 3, 264-271 (2012).  [DOI: 10.1021/jz201546eExternal link] [CEFRC]
2669.Shan, R.; Yoo, C. S.; Chen, J. H.; and Lu, T. F.  Computational diagnostics for n-heptane flames with chemical explosive mode analysis  Combust. Flame, 159, 3119-3127 (2012).  [DOI: 10.1016/j.combustflame.2012.05.012External link] [CEFRC]
2670.Shi, Y.; Green, W. H.; Wong, H. W.; and Oluwole, O. O.  Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration  Combustion and Flame, 159, 2388-2397 (2012).  [DOI: 10.1016/j.combustflame.2012.02.016External link] [CEFRC]
2671.Sirjean, Baptiste; Dames, Enoch; Wang, Hai; and Tsang, W.  Tunneling in hydrogen transfer isomerization of n-alkyl radical  Journal of Physical Chemistry A, 116, 319–332 (2012).  [DOI: 10.1021/jp209360uExternal link] [CEFRC]
2672.Stranic, I.; Pyun, S. H.; Davidson, David F.; and Hanson, Ronald K.  Multi-species Measurements in 1-Butanol Pyrolysis Behind Reflected Shock Waves  Combust. Flame, 159, 3241-3250 (2012).  [DOI: 10.1016/j.combustflame.2012.06.005External link] [CEFRC]
2673.Stranic, I.; Chase, D. P.; Harmon, J. T.; Yang, S.; Davidson, David F.; and Hanson, Ronald K.  Shock Tube Measurements of Ignition Delay Times for the Butanol Isomers  Combustion and Flame, 159, 516–527 (2012).  [DOI: 10.1016/j.combustflame.2011.08.014External link] [CEFRC]
2674.Tan, T.; Pavone, Michele; Krisiloff, D. B.; and Carter, Emily A  Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals  J. Phys. Chem. A, 116, 8431-8443 (2012).  [DOI: 10.1021/jp304811zExternal link] [CEFRC]
2675.Tsujimura, T.; Pitz, W. J.; Gillespie, F.; Curran, H. J.; Weber, B. W.; Zhang, Y.; and Sung, C. J.  Development of Isopentanol Reaction Mechanism Reproducing Autoignition Character at High and Low Temperatures  Energy and Fuels, 26, 4871-4886 (2012).  [DOI: 10.1021/ef300879kExternal link] [CEFRC]
2676.Uddi, M.; Das, A. K.; and Sung, C. J.  Temperature Measurements in a Rapid Compression Machine using Mid-Infrared H2O Absorption Spectroscopy near 7.6 μm  Applied Optics, 51, 5464-5476 (2012).  [DOI: 10.1364/AO.51.005464External link] [CEFRC]
2677.Xu, X.; Yu, T.; Papajak, E.; and Truhlar, D. G.  Multi-Structural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity  Journal of Physical Chemistry A, 116, 10480-10487 (2012).  [DOI: 10.1021/jp307504pExternal link] [CEFRC]
2678.Xu, X.; Papajak, E.; Zheng, J.; and Truhlar, D. G.  Multi-Structural Variational Transition State Theory: Kinetics of the 1,5-Hydrogen Shift Isomerization of 1-Butoxyl Radical Including All Structures and Torsional Anharmonicity  Physical Chemistry Chemical Physics, 14, 4204-4216 (2012).  [DOI: 10.1039/c2cp23692cExternal link] [CEFRC]
2679.Yang, K. R. ; Jalan, A.; Green, W. H.; and Truhlar, D. G.  Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate  Journal of Chemical Theory and Computation, 9, 418-431 (2012).  [DOI: 10.1021/ct3009528External link] [CEFRC]
2680.Yu, T.; Zheng, J.; and Truhlar, D. G.  Statistical Thermodynamics of the Isomerization Reaction Between n-Heptane and Isoheptane  Physical Chemistry Chemical Physics, 14, 482-494 (2012).  [DOI: 10.1039/C1CP22578BExternal link] [CEFRC]
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