Selected Publications
Cole-Filipiak, N. C.; Tross, J.; Schrader, P.; McCaslin, L. M.; Ramasesha, K., Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO)(4) photodissociation at 261 nm. J. Chem. Phys. 2022, 156 (14), 13.
Diaz-Ibarra, O.; Kim, K.; Safta, C.; Zador, J.; Najm, H. N., Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis. Combustion Theory and Modelling 2022, 26 (2), 201-227.
Fischer, J. L.; Blodgett, K. N.; Harrilal, C. P.; Walsh, P. S.; Davis, Z. S.; Choi, S.; Choi, S. H.; Zwier, T. S., Conformer-Specific Spectroscopy and IR-Induced Isomerization of a Model gamma-Peptide: Ac-gamma(4)-Phe-NHMe. J. Phys. Chem. A 2022, 126 (11), 1837-1847.
Rösch, D.; Almeida, R.; Sztaray, B.; Osborn, D. L., High-Resolution Double Velocity Map Imaging Photoelectron Photoion Coincidence Spectrometer for Gas-Phase Reaction Kinetics. J. Phys. Chem. A 2022, 126 (10), 1761-1774.
Yraguen, B.F.; Steinberg, A.M.; Nilsen, C.W.; Biles, D.E.; Mueller, C.J., Parametric Evaluation of Ducted Fuel Injection in an Optically Accessible Mixing-Controlled Compression-Ignition Engine with Two- and Four-Duct Assemblies. THIESEL 2022 Conference on Thermo- and Fluid Dynamics of Clean Propulsion Powerplants (Valencia, Spain), Sept. 13-16, 2022.
Barlow, R. S.; Hartl, S.; Hasse, C.; Cutcher, H. C.; Masri, A. R., Characterization of multi-regime reaction zones in a piloted inhomogeneous jet flame with local extinction. Proc. Combust. Inst. 2021, 38 (2), 2571-2579.
Baroncelli, M.; Mao, Q.; Pitsch, H.; Hansen, N., Effects of C1-C3 hydrocarbon blending on aromatics formation in 1-butene counterflow flames. Combust. Flame 2021, 230.
Bierkandt, T.; Hoener, M.; Gaiser, N.; Hansen, N.; Koehler, M.; Kasper, T., Experimental flat flame study of monoterpenes: Insights into the combustion kinetics of alpha-pinene, beta-pinene, and myrcene. Proc. Combust. Inst. 2021, 38 (2), 2431-2440.
Blöndal, K.; Sargsyan, K.; Bross, D. H.; Ruscic, B.; Goldsmith, C. F., Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties. J. Phys. Chem. C 2021, 125 (37), 20249-20260.
Braun-Unkhoff, M.; Hansen, N.; Dietrich, M.; Methling, T.; Moshammer, K.; Yang, B., Entanglement of n- heptane and iso- butanol chemistries in flames fueled by their mixtures. Proc. Combust. Inst. 2021, 38 (2), 2387-2395.
Casey, T. A.; Khalil, M.; Najm, H. N., Inference and combination of missing data sets for the determination of H2O2 thermal decomposition rate uncertainty. Combust. Flame 2021, 232, 111507.
Caster, K. L.; Selby, T. M.; Osborn, D. L.; Le Picard, S. D.; Goulay, F., Product Detection of the CH(X2Π) Radical Reaction with Cyclopentadiene: A Novel Route to Benzene. J. Phys. Chem. A 2021, 125 (32), 6927-6939.
Chen, B.; Ilies, D. B.; Hansen, N.; Pitsch, H.; Sarathy, S. M., Simultaneous production of ketohydroperoxides from low temperature oxidation of a gasoline primary reference fuel mixture. Fuel 2021, 288.
Chen, B.; Kruse, S.; Schmid, R.; Cai, L.; Hansen, N.; Pitsch, H., Oxygenated PAH Formation Chemistry Investigation in Anisole Jet Stirred Reactor Oxidation by a Thermodynamic Approach. Energy & Fuels 2021, 35 (2), 1535-1545.
Chen, B. J.; Liu, P.; Li, Z. P.; Hansen, N.; Roberts, W. L.; Pitsch, H., Furan formation pathways exploration in low temperature oxidation of 1,3-butadiene, trans-2-butene, and cis-2-butene. Combust. Flame 2021, 232, 14.
Chen, T. Y.; Kliewer, C. J.; Goldberg, B. M.; Kolemen, E.; Ju, Y., Time-domain modelling and thermometry of the CH4 n(1) Q-branch using hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering. Combust. Flame 2021, 224, 183-195.
Christianson, M. G.; Doner, A. C.; Davis, M. M.; Koritzke, A. L.; Turney, J. M.; Schaefer, H. F., III; Sheps, L.; Osborn, D. L.; Taatjes, C. A.; Rotavera, B., Reaction mechanisms of a cyclic ether intermediate: Ethyloxirane. Int. J. Chem. Kinet. 2021, 53 (1), 43-59.
Cole-Filipiak, N. C.; Tross, J.; Schrader, P.; McCaslin, L. M.; Ramasesha, K., Ultraviolet photodissociation of gas-phase iron pentacarbonyl probed with ultrafast infrared spectroscopy. J. Chem. Phys. 2021, 154 (13).
Conrad, A. R.; Hansen, N.; Jasper, A. W.; Thomason, N. K.; Hidaldo-Rodrigues, L.; Treshock, S. P.; Popolan-Vaida, D. M., Identification of the acetaldehyde oxide Criegee intermediate reaction network in the ozone-assisted low-temperature oxidation of trans-2-butene. Phys. Chem. Chem. Phys. 2021, 23 23554-23566.
Couch, D. E.; Zhang, A. J.; Taatjes, C. A.; Hansen, N., Experimental Observation of Hydrocarbon Growth by Resonance-Stabilized Radical-Radical Chain Reaction. Angew. Chem.-Int. Edit. 2021, 60.
Danilack, A. D.; Klippenstein, S. J.; Georgievskii, Y.; Goldsmith, C. F., Low-temperature oxidation of diethyl ether: Reactions of hot radicals across coupled potential energy surfaces. Proc. Combust. Inst. 2021.
Doan, N. A. K.; Bansude, S.; Osawa, K.; Minamoto, Y.; Lu, T.; Chen, J. H.; Swaminathan, N., Identification of combustion mode under MILD conditions using Chemical Explosive Mode Analysis. Proc. Combust. Inst. 2021, 38 (4), 5415-5422.
Doner, A. C.; Davis, M. M.; Koritzke, A. L.; Christianson, M. G.; Turney, J. M.; Schaefer, H. F., III; Sheps, L.; Osborn, D. L.; Taatjes, C. A.; Rotavera, B., Isomer-dependent reaction mechanisms of cyclic ether intermediates:cis-2,3-dimethyloxirane andtrans-2,3-dimethyloxirane. Int. J. Chem. Kinet. 2021, 53 (1), 127-145.
Dunn, M. J.; Macfarlane, A. R. W.; Barlow, R. S.; Geyer, D.; Dieter, K.; Masri, A. R., Spontaneous Raman-LIF-CO-OH measurements of species concentration in turbulent spray flames. Proc. Combust. Inst. 2021, 38 (1), 1779-1786.
Fan, X. F.; Sun, W. Y.; Gao, Y.; Hansen, N.; Chen, B. J.; Pitsch, H.; Yang, B., Chemical insights into the multi-regime low-temperature oxidation of di-n-propyl ether: Jet-stirred reactor experiments and kinetic modeling. Combust. Flame 2021, 233, 12.
Feng, R.; Gruber, A.; Chen, J. H.; Valiev, D. M., Influence of gas expansion on the propagation of a premixed flame in a spatially periodic shear flow. Combust. Flame 2021, 227, 421-427.
Frank, J. H., Advances in imaging of chemically reacting flows. J. Chem. Phys. 2021, 154 (4).
Fritz, S. M.; Mishra, P.; Wullenkord, J.; Fugazzi, P. G.; Kohse-Hoinghaus, K.; Zwier, T. S.; Hansen, N., Detecting combustion intermediates via broadband chirped-pulse microwave spectroscopy. Proc. Combust. Inst. 2021, 38 (1), 1761-1769.
Gruber, A.; Bothien, M. R.; Ciani, A.; Aditya, K.; Chen, J. H.; Williams, F. A., Direct Numerical Simulation of hydrogen combustion at auto-ignitive conditions: Ignition, stability and turbulent reaction-front velocity. Combust. Flame 2021, 229.
Gurses, S. M.; Price, T.; Zhang, A.; Frank, J. H.; Hansen, N.; Osborn, D. L.; Kulkarni, A.; Kronawitter, C. X., Near-Surface Gas-Phase Methoxymethanol Is Generated by Methanol Oxidation over Pd-Based Catalysts. J. Phys. Chem. Lett. 2021, 11252-11258.
Hansen, N.; Kukkadapu, G.; Chen, B.; Dong, S.; Curran, H. J.; Taatjes, C. A.; Eskola, A. J.; Osborn, D. L.; Sheps, L.; Pitz, W. J.; Moshammer, K.; Jasper, A. W.; Chen, W.; Yang, J.; Wang, Z., The impact of the third O2 addition reaction network on ignition delay times of neo-pentane. Proc. Combust. Inst. 2021, 38 (1), 299-307.
Harrilal, C. P.; DeBlase, A. F.; McLuckey, S. A.; Zwier, T. S., Two-Color IRMPD Applied to Conformationally Complex Ions: Probing Cold Ion Structure and Hot Ion Unfolding. J. Phys. Chem. A 2021, 125 (42), 9394-9404.
Hermes, E. D.; Sargsyan, K.; Najm, H. N.; Zádor, J., Geometry optimization speedup through a geodesic approach to internal coordinates. J. Chem. Phys. 2021, 155 (9), 094105.
Holland, R.; Khan, M. A. H.; Driscoll, I.; Chhantyal-Pun, R.; Derwent, R. G.; Taatjes, C. A.; Orr-Ewing, A. J.; Percival, C. J.; Shallcross, D. E., Investigation of the Production of Trifluoroacetic Acid from Two Halocarbons, HFC-134a and HFO-1234yf and Its Fates Using a Global Three-Dimensional Chemical Transport Model. ACS Earth Space Chem. 2021, 5 (4), 849-857.
Huang, C.; Zhou, Z.; Li, S.; Tao, T.; Zhang, F.; Hansen, N.; Law, C. K.; Yang, B., From inherent correlation to constrained measurement: Model-assisted calibration in MBMS experiments. Proc. Combust. Inst. 2021, 38 (1), 1071-1079.
Jung, K. S.; Kim, S. O.; Lu, T. F.; Chen, J. H.; Yoo, C. S., On the flame stabilization of turbulent lifted hydrogen jet flames in heated coflows near the autoignition limit: A comparative DNS study. Combust. Flame 2021, 233, 14.
Kaiser, R. I.; Hansen, N., An Aromatic Universe-A Physical Chemistry Perspective. J. Phys. Chem. A 2021, 125 (18), 3826-3840.
Kreitz, B.; Sargsyan, K.; Blöndal, K.; Mazeau, E. J.; West, R. H.; Wehinger, G. D.; Turek, T.; Goldsmith, C. F., Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111). JACS Au 2021, 1 (10), 1656-1673.
Kreitz, B.; Wehinger, G. D.; Goldsmith, C. F.; Turek, T., Microkinetic Modeling of the CO2 Desorption from Supported Multifaceted Ni Catalysts. J. Phys. Chem. C 2021, 125 (5), 2984-3000.
Krisman, A.; Meagher, P.; Zhao, X.; Park, J.-W.; Lu, T.; Chen, J. H., A direct numerical simulation of Jet A flame kernel quenching. Combust. Flame 2021, 225, 349-363.
Kukkadapu, G.; Wagnon, S. W.; Pitz, W. J.; Hansen, N., Identification of the molecular-weight growth reaction network in counterflow flames of the C3H4 isomers allene and propyne. Proc. Combust. Inst. 2021, 38 (1), 1477-1485.
Li, Z.-Z.; Ko, L.; Yang, Z.; Sarovar, M.; Whaley, K. B., Unraveling excitation energy transfer assisted by collective behaviors of vibrations. New Journal of Physics 2021, 23 (7), 073012.
Liao, H.; Tao, T.; Sun, W.; Hansen, N.; Yang, B., Isomer-specific speciation behaviors probed from premixed flames fueled by acetone and propanal. Proc. Combust. Inst. 2021, 38 (2), 2441-2448.
Liu, M.; Grinberg Dana, A.; Johnson, M. S.; Goldman, M. J.; Jocher, A.; Payne, A. M.; Grambow, C. A.; Han, K.; Yee, N. W.; Mazeau, E. J.; Blondal, K.; West, R. H.; Goldsmith, C. F.; Green, W. H., Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling 2021, 61 (6), 2686-2696.
Magann, A. B.; Grace, M. D.; Rabitz, H. A.; Sarovar, M., Digital quantum simulation of molecular dynamics and control. Physical Review Research 2021, 3 (2), 023165.
Mazeau, E. J.; Satpute, P.; Blöndal, K.; Goldsmith, C. F.; West, R. H., Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane. ACS Catalysis 2021, 11 (12), 7114-7125.
Michelsen, H. A., Effects of maturity and temperature on soot density and specific heat. Proc. Combust. Inst. 2021, 38 (1), 1197-1205.
Miller, J. A.; Sivaramakrishnan, R.; Tao, Y.; Goldsmith, C. F.; Burke, M. P.; Jasper, A. W.; Hansen, N.; Labbe, N. J.; Glarborg, P.; Zador, J., Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models. Prog. Energy Combust. Sci. 2021, 83.
Mishra, P.; Fritz, S. M.; Herbers, S.; Mebel, A. M.; Zwier, T. S., Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation. Phys. Chem. Chem. Phys. 2021, 23 (11), 6462-6471.
Mitra, S.; Yang, N.; McCaslin, L. M.; Gerber, R. B.; Johnson, M. A., Size-Dependent Onset of Nitric Acid Dissociation in Cs+·(HNO3)(H2O)n=0-11 Clusters at 20 K. J. Phys. Chem. Lett. 2021, 12 (13), 3335-3342.
Mulvihill, C. R.; Danilack, A. D.; Goldsmith, C. F.; Demireva, M.; Sheps, L.; Georgievskii, Y.; Elliott, S. N.; Klippenstein, S. J., Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation. Energy & Fuels 2021, 35 (21), 17890-17908.
Rösch, D.; Caravan, R. L.; Taatjes, C. A.; Au, K.; Almeida, R.; Osborn, D. L., Absolute Photoionization Cross Section of the Simplest Enol, Vinyl Alcohol. J. Phys. Chem. A 2021, 125 (36), 7920-7928.
Rotavera, B.; Taatjes, C. A., Influence of functional groups on low-temperature combustion chemistry of biofuels. Prog. Energy Combust. Sci. 2021, 86, 100925.
Ruwe, L.; Cai, L.; Wullenkord, J.; Schmitt, S. C.; Felsmann, D.; Baroncelli, M.; Chen, B.; Moshammer, K.; Hansen, N.; Pitsch, H.; Kohse-Hoeinghaus, K., Low- and high-temperature study of n-heptane combustion chemistry. Proc. Combust. Inst. 2021, 38 (1), 405-413.
Samanta, B. R.; Fernando, R.; Rösch, D.; Reisler, H.; Osborn, D. L., Primary photodissociation mechanisms of pyruvic acid on S1: observation of methylhydroxycarbene and its chemical reaction in the gas phase. Phys. Chem. Chem. Phys. 2021, 23 (7), 4107-4119.
Savee, J. D.; Sztáray, B.; Welz, O.; Taatjes, C. A.; Osborn, D. L., Valence Photoionization and Autoionization of the Formyl Radical. J. Phys. Chem. A 2021, 125 (18), 3874-3884.
Sheps, L.; Dewyer, A. L.; Demireva, M.; Zador, J., Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane. J. Phys. Chem. A 2021, 125 (20), 4467-4479.
Shiels, O. J.; Prendergast, M. B.; Savee, J. D.; Osborn, D. L.; Taatjes, C. A.; Blanksby, S. J.; da Silva, G.; Trevitt, A. J., Five vs. six membered-ring PAH products from reaction of o-methylphenyl radical and two C3H4 isomers. Phys. Chem. Chem. Phys. 2021, 23 (27), 14913-14924.
Sibert, E. L.; Blodgett, K. N.; Zwier, T. S., Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface. J. Phys. Chem. A 2021, 125 (33), 7318-7330.
Taatjes, C. A.; Caravan, R. L.; Winiberg, F. A. F.; Au, K.; Osborn, D. L.; Vereecken, L.; Percival, C. J., Insertion products in the reaction of carbonyl oxide Criegee intermediates with acids: Chloro(hydroperoxy)methane formation from reaction of CH2OO with HCl and DCl. Mol. Phys. 2021.
Tao, Y.; Jasper, A. W.; Georgievskii, Y.; Klippenstein, S. J.; Sivaramakrishnan, R., Termolecular chemistry facilitated by radical-radical recombinations and its impact on flame speed predictions. Proc. Combust. Inst. 2021.
Vansco, M. F.; Zuraski, K.; Winiberg, F. A. F.; Au, K.; Trongsiriwat, N.; Walsh, P. J.; Osborn, D. L.; Percival, C. J.; Klippenstein, S. J.; Taatjes, C. A.; Lester, M. I.; Caravan, R. L., Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory. Molecules 2021, 26 (10).
Vazquez de Vasquez, M. G.; Carter-Fenk, K. A.; McCaslin, L. M.; Beasley, E. E.; Clark, J. B.; Allen, H. C., Hydration and Hydrogen Bond Order of Octadecanoic Acid and Octadecanol Films on Water at 21 and 1 °C. J. Phys. Chem. A 2021.
Wang, H.; Chen, G.; Luo, K.; Hawkes, E. R.; Chen, J. H.; Fan, J., Turbulence/flame/wall interactions in non-premixed inclined slot-jet flames impinging at a wall using direct numerical simulation. Proc. Combust. Inst. 2021, 38 (2), 2711-2720.
Wang, H.; Luo, K.; Hawkes, E. R.; Chen, J. H.; Fan, J., Turbulence, evaporation and combustion interactions in n-heptane droplets under high pressure conditions using DNS. Combust. Flame 2021, 225, 417-427.
Wang, H.; Wang, Z.; Luo, K.; Hawkes, E. R.; Chen, J. H.; Fan, J., Direct numerical simulation of turbulent boundary layer premixed combustion under auto-ignitive conditions. Combust. Flame 2021, 228, 292-301.
Wiseman, S.; Rieth, M.; Gruber, A.; Dawson, J. R.; Chen, J. H., A comparison of the blow-out behavior of turbulent premixed ammonia/hydrogen/nitrogen-air and methane-air flames. Proc. Combust. Inst. 2021, 38 (2), 2869-2876.
Yang, B.; Sun, W. Y.; Moshammer, K.; Hansen, N., Review of the Influence of Oxygenated Additives on the Combustion Chemistry of Hydrocarbons. Energy & Fuels 2021, 35 (17), 13550-13568.
Zhang, P.; Xie, T.; Kolla, H.; Wang, H.; Hawkes, E. R.; Chen, J. H.; Wang, H., A priori analysis of a power-law mixing model for transported PDF model based on high Karlovitz turbulent premixed DNS flames. Proc. Combust. Inst. 2021, 38 (2), 2917-2927.
Zhou, B.; Frank, J. H., Experimental study of vorticity-strain interactions in turbulent premixed counterflow flames. Proc. Combust. Inst. 2021, 38 (2), 2909-2916.
Zhou, B.; Huang, E.; Almeida, R.; Gurses, S.; Ungar, A.; Zetterberg, J.; Kulkarni, A.; Kronawitter, C. X.; Osborn, D. L.; Hansen, N.; Frank, J. H., Near-Surface Imaging of the Multicomponent Gas Phase above a Silver Catalyst during Partial Oxidation of Methanol. ACS Catalysis 2021, 11 (1), 155-168.
Zhou, B.; Li, T.; Frank, J. H.; Dreizler, A.; Boehm, B., Simultaneous 10 kHz three-dimensional CH2O and tomographic PIV measurements in a lifted partially-premixed jet flame. Proc. Combust. Inst. 2021, 38 (1), 1675-1683.
Adamson, B. A.; Skeen, S. A.; Ahmed, M.; Hansen, N., Nucleation of soot: experimental assessment of the role of polycyclic aromatic hydrocarbon (PAH) dimers. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2020, 234 (7-9), 1295-1310.
Aprà, E.; Bylaska, E. J.; Jong, W. A. d.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Dam, H. J. J. v.; Alexeev, Y.; Anchell, J.; Anisimov, V.; Aquino, F. W.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Becca, J. C.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauët, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; DunningJr., T. H.; Dupuis, M.; Dyall, K. G.; Fann, G. I.; Fischer, S. A.; Fonari, A.; Früchtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Götz, A. W.; Hammond, J.; Helms, V.; Hermes, E. D.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jónsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Konkov, V.; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R. D.; Littlefield, R. J.; Logsdail, A. J.; Lopata, K.; Ma, W.; Marenich, A. V.; Campo, J. M. d.; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nakajima, T.; Nascimento, D. R.; Nichols, J. A.; Nichols, P. J.; Nieplocha, J.; Otero-de-la-Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Schatz, G. C.; Shelton, W. A.; Silverstein, D. W.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G. S.; Tipparaju, V.; Truhlar, D. G.; Tsemekhman, K.; Voorhis, T. V.; Vázquez-Mayagoitia, Á.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatzis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Woliński, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J., NWChem: Past, present, and future. J. Chem. Phys. 2020, 152 (18), 184102.
Baroncelli, M.; Mao, Q.; Galle, S.; Hansen, N.; Pitsch, H., Role of ring-enlargement reactions in the formation of aromatic hydrocarbons. Phys. Chem. Chem. Phys. 2020, 22 (8), 4699-4714.
Bylaska, E. J.; Waters, K.; Hermes, E. D.; Zádor, J.; Rosso, K. M., A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation. Materials Theory 2020, 4 (1), 3.
Caravan, R. L.; Vansco, M. F.; Au, K.; Khan, M. A. H.; Li, Y.-L.; Winiberg, F. A. F.; Zuraski, K.; Lin, Y.-H.; Chao, W.; Trongsiriwat, N.; Walsh, P. J.; Osborn, D. L.; Percival, C. J.; Lin, J. J.-M.; Shallcross, D. E.; Sheps, L.; Klippenstein, S. J.; Taatjes, C. A.; Lester, M. I., Direct kinetic measurements and theoretical predictions of an isoprene-derived Criegee intermediate. Proc. Natl. Acad. Sci. U.S.A. 2020, 201916711.
Chen, B.; Ilies, B. D.; Chen, W.; Xu, Q.; Li, Y.; Xing, L.; Yang, J.; Wei, L.; Hansen, N.; Pitsch, H.; Sarathy, S. M.; Wang, Z., Exploring low temperature oxidation of 1-butene in jet-stirred reactors. Combust. Flame 2020, 222, 259-271.
Chen, T. Y.; Goldberg, B. M.; Patterson, B. D.; Kolemen, E.; Ju, Y.; Kliewer, C. J., 1-D imaging of rotation-vibration non-equilibrium from pure rotational ultrafast coherent anti-Stokes Raman scattering. Opt. Lett. 2020, 45 (15), 4252-4255.
Chen, Z. X.; Langella, I.; Barlow, R. S.; Swaminathan, N., Prediction of local extinctions in piloted jet flames with inhomogeneous inlets using unstrained flamelets. Combust. Flame 2020, 212, 415-432.
Chhantyal-Pun, R.; Khan, M. A. H.; Taatjes, C. A.; Percival, C. J.; Orr-Ewing, A. J.; Shallcross, D. E., Criegee intermediates: production, detection and reactivity. Int. Rev. Phys. Chem. 2020, 39 (3), 383-422.
Demireva, M.; Au, K.; Sheps, L., Direct Time-Resolved Detection and Quantification of Key Reactive Intermediates in Diethyl Ether Oxidation at T = 450 – 600 K. Phys. Chem. Chem. Phys. 2020, 22, 24649-24661.
Driscoll, J. F.; Chen, J. H.; Skiba, A. W.; Carter, C. D.; Hawkes, E. R.; Wang, H. O., Premixed flames subjected to extreme turbulence: Some questions and recent answers. Prog. Energy Combust. Sci. 2020, 76, 36.
Fournier, M.; Lopez, G. V.; Spiliotis, A. K.; Casey, T. A.; Rakitzis, T. P.; Chandler, D. W., Alignment and dissociation of electronically excited molecular hydrogen with intense laser fields. Mol. Phys. 2020.
He, X.; Hansen, N.; Moshammer, K., Molecular-weight growth in ozone-initiated low-temperature oxidation of methyl crotonate. J. Phys. Chem. A 2020, 124 (39), 7881–7892.
Holland, R.; Khan, M. A. H.; Chhantyal-Pun, R.; Orr-Ewing, A. J.; Percival, C. J.; Taatjes, C. A.; Shallcross, D. E., Investigating the Atmospheric Sources and Sinks of Perfluorooctanoic Acid Using a Global Chemistry Transport Model. Atmosphere 2020, 11 (4), 407.
Jasper, A. W., “Third-body” collision parameters for hydrocarbons, alcohols, and hydroperoxides and an effective internal rotor approach for estimating them. Int. J. Chem. Kinet. 2020, 52 (6), 387-402.
Li, T.; Zhou, B.; Frank, J. H.; Dreizler, A.; Bohm, B., High-speed volumetric imaging of formaldehyde in a lifted turbulent jet flame using an acousto-optic deflector. Exp. Fluids 2020, 61 (4), 14.
Liao, H. D.; Kang, S. Q.; Hansen, N.; Zhang, F.; Yang, B., Influence of ozone addition on the low-temperature oxidation of dimethyl ether in a jet-stirred reactor. Combust. Flame 2020, 214, 277-286.
Mecker, N. T.; Courtney, T. L.; Patterson, B. D.; Escofet-Martin, D.; Peterson, B.; Kliewer, C. J.; Linne, M., Optimizing hybrid rotational femtosecond/picosecond coherent anti-Stokes Raman spectroscopy in nitrogen at high pressures and temperatures. J. Opt. Soc. Am. B 2020, 37 (4), 1035-1046.
Michelsen, H. A.; Colket, M. B.; Bengtsson, P. E.; D’Anna, A.; Desgroux, P.; Haynes, B. S.; Miller, J. H.; Nathan, G. J.; Pitsch, H.; Wang, H., A Review of Terminology Used to Describe Soot Formation and Evolution under Combustion and Pyrolytic Conditions. Acs Nano 2020, 14 (10), 12470-12490.
Randazzo, J. B.; Sivaramakrishnan, R.; Jasper, A. W.; Sikes, T.; Lynch, P. T.; Tranter, R. S., An experimental and theoretical study of the high temperature reactions of the four butyl radical isomers. Phys. Chem. Chem. Phys. 2020, 22 (33), 18304-18319.
Rousso, A. C.; Jasper, A. W.; Ju, Y.; Hansen, N., Extreme Low-Temperature Combustion Chemistry: Ozone -Initiated Oxidation of Methyl Hexanoate. J. Phys. Chem. A 2020, 124 (48), 9897-9914.
Samanta, B. R.; Fernando, R.; Rösch, D.; Reisler, H.; Osborn, D. L., Looking at the bigger picture: Identifying the photoproducts of pyruvic acid at 193 nm. J. Chem. Phys. 2020, 153 (7), 074307.
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Kerstein, A. (2010). The Combustion Research Facility at Sandia National Laboratories : overview and collaboration opportunities [Conference]. https://www.osti.gov/biblio/1028454 Publication ID: 20013
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Geier, M., Shaddix, C.R., & Shaddix, C.R. (2010). Oxy-combustion of pulverized coal : modeling of char-combustion kinetics [Conference]. https://www.osti.gov/biblio/1028448 Publication ID: 20025
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Geier, M., Shaddix, C.R., & Shaddix, C.R. (2010). Oxy-combustion of pulverized coal : modeling of char combustion kinetics [Conference]. https://www.osti.gov/biblio/1028412 Publication ID: 20051
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Shaddix, C.R., Hecht, E.S., Teh, K., Buffleben, G.M., Dibble, D.C., & Dibble, D.C. (2010). Development of efficient, integrated cellulosic biorefineries : LDRD final report. https://doi.org/10.2172/1011225 Publication ID: 20304
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Salazar, V., Kaiser, S., & Kaiser, S. (2010). Optical study of the mixing and combustion processes in a direct-injection hydrogen-fueled ICE [Conference]. https://www.osti.gov/biblio/1028399 Publication ID: 20402
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Shaddix, C.R. (2010). Combustion properties of biomass lignin residues [Conference]. https://www.osti.gov/biblio/1021671 Publication ID: 19141
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Shaddix, C.R. (2010). Effect of CO2 gasification reaction on oxycombustion of pulverized coal char [Conference]. https://www.osti.gov/biblio/1021627 Publication ID: 19205
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Shaddix, C.R. (2010). Fundamental investigation of NOx formation during oxy-coal combustion of pulverized coal [Conference]. https://www.osti.gov/biblio/1021624 Publication ID: 19210
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Richardson, E.S., Chen, J., & Chen, J. (2010). Analysis of turbulent mixing statistics in stratified-premixed combustion [Conference]. https://www.osti.gov/biblio/1021715 Publication ID: 19324
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Nyholm, P., Greco, N., & Greco, N. (2010). Engine combustion network [Conference]. https://www.osti.gov/biblio/1021707 Publication ID: 19336
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Kerstein, A. (2010). Turbulence still surprises : explorations using a 1D model [Conference]. https://www.osti.gov/biblio/1013796 Publication ID: 18306
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Jordan, G.B. (2010). New benefit-cost studies of renewable and energy efficiency programs of the U.S. Department of Energy : methodology and findings [Conference]. https://www.osti.gov/biblio/1014625 Publication ID: 18345
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Yang, Y., Dronniou, N., Simmons, B., & Simmons, B. (2010). Characteristics of isopentanol as a fuel for HCCI engines [Conference]. https://www.osti.gov/biblio/1017010 Publication ID: 18454
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Shaddix, C.R., Hecht, E.S., Geier, M., & Geier, M. (2010). Effect of gasification reactions on oxy-fuel combustion of pulverized coal char [Conference]. https://www.osti.gov/biblio/1016996 Publication ID: 18468
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Taatjes, C.A. (2010). Combustion chemistry and an evolving transportation fuel environment [Conference]. https://www.osti.gov/biblio/1020498 Publication ID: 18519
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Kerstein, A. (2010). Use of LEM and ODT for one-dimensional and multi-dimensional turbulent combustion simulation [Conference]. https://www.osti.gov/biblio/1020463 Publication ID: 18567
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Luketa, A. (2010). Assessment of simulation predictions of hydrocarbon pool fire tests. https://doi.org/10.2172/984087 Publication ID: 17980
- 2009
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Hsu, A.G., Frank, J.H., & Frank, J.H. (2009). Application of advanced laser diagnostics to hypersonic wind tunnels and combustion systems. https://doi.org/10.2172/993892 Publication ID: 16724
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Frederickson, K., Grasser, T., Castaeda, J.N., Hewson, J.C., Luketa, A., & Luketa, A. (2009). Diagnostic development for determining the joint temperature/soot statistics in hydrocarbon-fueled pool fires : LDRD final report. https://doi.org/10.2172/1001022 Publication ID: 16871
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Rochau, G.E., Rodriguez, S.B., & Rodriguez, S.B. (2009). High fidelity nuclear energy system optimization towards an environmentally benign, sustainable, and secure energy source. https://doi.org/10.2172/992316 Publication ID: 16912
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Gallis, M.A., Bond, R.B., Torczynski, J.R., & Torczynski, J.R. (2009). Molecule-based approach for computing chemical-reaction rates in upper atmosphere hypersonic flows. https://doi.org/10.2172/1023586 Publication ID: 16601
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Chen, J.H., Choudhary, A., De Supinski, B., Devries, M., Hawkes, E.R., Klasky, S., Liao, W.K., Ma, K.L., Mellor-Crummey, J., Podhorszki, N., Sankaran, R., Shende, S., Yoo, C.S., & Yoo, C.S. (2009). Terascale direct numerical simulations of turbulent combustion using S3D. Computational Science and Discovery, 2(1). https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=67650695660&origin=inward Publication ID: 14607
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Murray, A.T. (2009). Kauai Island Utility Cooperative energy storage study. https://doi.org/10.2172/1035326 Publication ID: 16086
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Martin, G.C., Mueller, C.J., Milam, D.M., Radovanovic, M.S., Gehrke, C.R., & Gehrke, C.R. (2009). Early direct-injection, low-temperature combustion of diesel fuel in an optical engine utilizing a 15-hole, dual-row, narrow-included-angle nozzle. SAE International Journal of Engines, 1(1), pp. 1057-1082. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77950123701&origin=inward Publication ID: 13300
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Woosley, S.E., Almgren, A.S., Aspden, A.J., Bell, J.B., Kasen, D., Kerstein, A., Ma, H., Nonaka, A., Zingale, M., & Zingale, M. (2009). Type Ia supernovae: Advances in large scale simulation [Conference]. Journal of Physics: Conference Series. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77957056646&origin=inward Publication ID: 16238
- 2008
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Debusschere, B.J., Najm, H.N., & Najm, H.N. (2008). Analysis and reduction of chemical models under uncertainty [Conference]. https://www.osti.gov/biblio/948311 Publication ID: 14609
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Williams, T.C., Shaddix, C.R., Schefer, R.W., & Schefer, R.W. (2008). Effect of syngas composition and CO2-diluted oxygen on performance of a premixed swirl-stabilized combustor [Conference]. Combustion Science and Technology. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=37249057957&origin=inward Publication ID: 8633
- 2007
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Olivier, T.J., Radel, R.F., Nowlen, S.P., Blanchat, T.K., Hewson, J.C., & Hewson, J.C. (2007). Metal fire implications for advanced reactors. Part 1, literature review. https://doi.org/10.2172/946583 Publication ID: 11502
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Tappan, A.S. (2007). Microenergetics : combustion and detonation at sub-millimeter scales [Conference]. https://www.osti.gov/biblio/990004 Publication ID: 10942
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Tappan, A.S. (2007). Combustion synthesis in gasless pyrotechnics at millimeter geometries [Conference]. https://www.osti.gov/biblio/990006 Publication ID: 10945
- 2006
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White, C.M., Steeper, R.R., Lutz, A.E., & Lutz, A.E. (2006). The hydrogen-fueled internal combustion engine: a technical review. International Journal of Hydrogen Energy, 31(10), pp. 1292-1305. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33744940525&origin=inward Publication ID: 5210
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Wally, K. (2006). Micropower chemical fuel-to-electric conversion : a “regenerative flip” hydrogen concentration cell promising near carnot efficiency. https://doi.org/10.2172/966250 Publication ID: 7266
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Murphy, J.J., Shaddix, C.R., & Shaddix, C.R. (2006). Combustion kinetics of coal chars in oxygen-enriched environments. Combustion and Flame, 144(4), pp. 710-729. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33646341521&origin=inward Publication ID: 3633
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Miles, P. (2006). The effect of swirl ratio and fuel injection parameters on CO emission and fuel conversion efficiency for high-dilution, low-temperature combustion in an automotive diesel engine [Conference]. https://www.osti.gov/biblio/900025 Publication ID: 6542
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Oefelein, J. (2006). Large eddy simulation of turbulent combustion processes in propulsion and power systems. Progress in Aerospace Sciences, 42(1), pp. 2-37. https://doi.org/10.1016/j.paerosci.2006.02.001 Publication ID: 6787
- 2005
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Manginell, R., Moorman, M.W., Einfeld, W., & Einfeld, W. (2005). Microfabricated BTU monitoring device for system-wide natural gas monitoring. https://doi.org/10.2172/875620 Publication ID: 6154
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Rodriguez, M.A., Kotula, P.G., & Kotula, P.G. (2005). Rhombohedral AlPt films formed by self-propagating, high temperature synthesis. https://doi.org/10.2172/875985 Publication ID: 6225
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Horn, B.A., Foltz, G., Johnson, M., Stoddard, M.C., & Stoddard, M.C. (2005). A sensor management architecture concept for monitoring emissions from open-air demil operations. https://doi.org/10.2172/875618 Publication ID: 4952
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Musculus, M.P.B. (2005). Effects of diesel fuel combustion-modifier additives on In-cylinder soot formation in a heavy-duty Dl diesel engine. https://doi.org/10.2172/876311 Publication ID: 4304
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Pickett, L.M., Siebers, D., Idicheria, C.A., & Idicheria, C.A. (2005). Relationship between ignition processes and the lift-off length of diesel fuel jets [Conference]. https://www.osti.gov/biblio/971064 Publication ID: 5127
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Haroldsen, B.L., Chen, J., Morales, A.M., Hekmaty, M.A., Krafcik, K., Raber, T., Mills, B., Ceremuga, J.T., & Ceremuga, J.T. (2005). Design and fabrication of a meso-scale stirling engine and combustor. https://doi.org/10.2172/876337 Publication ID: 4947
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Shaddix, C.R. (2005). Characteristics and sources of intermediate size particles in recovery boilers : final project report. https://doi.org/10.2172/921725 Publication ID: 4334
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Senosiain, J., Klippenstein, S.J., Miller, J.A., & Miller, J.A. (2005). The reaction of acetylene with hydroxyl radicals. Proposed for publication in Journal of Physical Chemistry A., 109(27). https://www.osti.gov/biblio/991018 Publication ID: 4465
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Miles, P., Choi, D., & Choi, D. (2005). Modeling the effects of EGR and injection pressure on soot formation in a High-Speed Direct-Injection (HSDI) diesel engine using a multi-step phenomenological soot model [Conference]. https://www.osti.gov/biblio/943909 Publication ID: 4303
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Molina, A., Shaddix, C.R., & Shaddix, C.R. (2005). Effect of HBr addition on NO production during char oxidation at pulverized coal combustion conditions [Conference]. https://www.osti.gov/biblio/947785 Publication ID: 4405
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Williams, T.C., Shaddix, C.R., Jensen, K.A., Suo-Anttila, J.M., & Suo-Anttila, J.M. (2005). Measurement of the dimensionless extinction coefficient of soot within laminar diffusion flames [Conference]. https://www.osti.gov/biblio/947784 Publication ID: 4406
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Mueller, C.J. (2005). The quantification of mixture stoichiometry when fuel molecules contain oxidizer elements or oxidizer molecules contain fuel elements [Conference]. SAE Technical Papers. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85072484854&origin=inward Publication ID: 5082
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Idicheria, C.A., Pickett, L.M., & Pickett, L.M. (2005). Soot formation in diesel combustion under high-EGR conditions [Conference]. SAE Technical Papers. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85072468749&origin=inward Publication ID: 5126
- 2004
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Apblett, C.A. (2004). P3 microengine development at Washington State University. https://doi.org/10.2172/920744 Publication ID: 4191
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Miller, J.E., Stuecker, J.N., Ferrizz, R., Witze, P., & Witze, P. (2004). Revolutionary systems for catalytic combustion and diesel catalytic particulate traps. https://doi.org/10.2172/920793 Publication ID: 4194
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Mueller, C.J., Martin, G., & Martin, G. (2004). The influence of nitrogen dilution and charge-gas temperature on DI diesel combustion processes and NO, and smoke emissions using a high-cetane-number, oxygenated fuel [Conference]. https://www.osti.gov/biblio/915173 Publication ID: 4205
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Mueller, C.J. (2004). Low smoke and NOx DI diesel combustion enabled by nitrogen dilution, use of a high-cetane number fuel, and charge-gas cooling [Conference]. https://www.osti.gov/biblio/970246 Publication ID: 3715
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Pickett, L.M. (2004). Jet-wall interaction effects on diesel combustion and soot formation [Conference]. https://www.osti.gov/biblio/970244 Publication ID: 3718
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Musculus, M.P.B., Pickett, L.M., & Pickett, L.M. (2004). Diagnostic considerations for optical laser-extinction measurements of soot in high-pressure transient combustion environments. Proposed for publication in Combustion and Flame.. https://www.osti.gov/biblio/952820 Publication ID: 3097
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Blevins, L. (2004). Closed-loop biomass co-firing in a laboratory reactor and in a full-scale boiler. https://doi.org/10.2172/919152 Publication ID: 2870
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Blevins, L. (2004). Pathways for conversion of char nitrogen to nitric oxide at pulverized coal combustion conditions [Conference]. https://www.osti.gov/biblio/970733 Publication ID: 2843
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Ferrizz, R., Stuecker, J.N., Cesarano, J., Miller, J.E., & Miller, J.E. (2004). Monolithic supports with unique geometries and enhanced mass transfer. https://doi.org/10.2172/918328 Publication ID: 2791
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Mikofski, M.A., Blevins, L., Williams, T.C., Shaddix, C.R., & Shaddix, C.R. (2004). Effect of varied air flow on flame structure of laminar inverse diffusion flames [Conference]. International Symposium on Combustion, Abstracts of Works-in-Progress Posters. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=10644234786&origin=inward Publication ID: 2850
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Callow, D.S., Salton, J., Fischer, G.J., & Fischer, G.J. (2003). Covert air vehicle 2003 LDRD final report. https://doi.org/10.2172/918340 Publication ID: 2706
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Gelbard, F., Murata, K.K., McClellan, Y., & McClellan, Y. (2003). A review of Plutonium (Pu) combustion releases in air for inhalation hazard evaluation. https://doi.org/10.2172/918274 Publication ID: 2601
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Kearney, S.P., Schefer, R.W., Beresh, S.J., Grasser, T., & Grasser, T. (2003). Temperature imaging of vortex-flame interaction by filtered Rayleigh scattering [Conference]. https://www.osti.gov/biblio/1003918 Publication ID: 2514
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Drennen, T.E., Baker, A.B., & Baker, A.B. (2003). Electricity Generation Cost Simulation Model (GenSim) [Conference]. https://www.osti.gov/biblio/1003905 Publication ID: 2461
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Manginell, R., Moorman, M.W., Colburn, C., Anderson, L., Gardner, T.J., Mowery-Evans, D.L., Clem, P., Margolis, S.B., & Margolis, S.B. (2003). A Novel Microcombustor for Sensor and Thermal Energy Management Applications in Microsystems. https://doi.org/10.2172/808610 Publication ID: 1642
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Sault, A.G. (2000). Stochastic Generator of Chemical Structure. 3. Reaction Network Generation. Journal of Chemical Information and Compter Sciences. https://www.osti.gov/biblio/759952 Publication ID: 680
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Minier, L.M.G., Behrens, R., & Behrens, R. (1999). Thermal Decomposition Characteristics of Orthorhombic Ammonium Perchlorate (o-AP) and an 0-AP/HTPB-Based Propellant [Conference]. https://www.osti.gov/biblio/14102 Publication ID: 85016
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Roth, T., Reil, K.O., & Reil, K.O. (1999). Aluminum-Enhanced Underwater Electrical Discharges for Steam Explosion Triggering. https://doi.org/10.2172/12653 Publication ID: 84540
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Fischer, S.H. (1999). Theoretical Energy Release of Thermites, Intermetallics, and Combustible Metals [Conference]. https://www.osti.gov/biblio/7091 Publication ID: 83320
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Hill, R.R. (1999). New Mexico’s Pioneering Steps in Commercializing Solar Power [Conference]. https://www.osti.gov/biblio/5695 Publication ID: 82924
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Fischer, S.H. (1998). Theoretical energy release of thermites, intermetallics, and combustible metals [Conference]. https://doi.org/10.2172/658208 Publication ID: 95556
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Black, A.R. (1998). Computational Fluid Dynamics Analysis of a Wire-Feed, High-Velocity Oxygen Fuel (HVOF) Thermal Spray Torch [Conference]. Journal of Thermal Spray Technology. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0032166113&origin=inward Publication ID: 90868
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Dobranich, D. (1997). The Fireball integrated code package. https://doi.org/10.2172/552765 Publication ID: 93656
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Guidotti, R.A. (1996). Combustion of Bulk 84% Fe/16% KCIO{sub 4} heat powder [Conference]. https://www.osti.gov/biblio/230616 Publication ID: 89312
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Nicolette, V. (1996). Interfacing materials models with fire field models [Conference]. International SAMPE Symposium and Exhibition (Proceedings). https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0029696736&origin=inward Publication ID: 88620
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Baer, M.R., Hertel, E.S., Bell, R.L., & Bell, R.L. (1995). Multidimensional DDT modeling of energetic materials [Conference]. https://doi.org/10.2172/102194 Publication ID: 87012
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Blanchat, T.K. (1995). Deliberate ignition of hydrogen-air-steam mixtures under conditions of rapidly condensing steam [Conference]. https://www.osti.gov/biblio/10118638 Publication ID: 138592
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Coltrin, M.E. (1994). Surftherm: A program to analyze thermochemical and kinetic data in gas-phase and surface chemical reaction mechanisms. https://doi.org/10.2172/10170995 Publication ID: 142600
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Luna, R.E. (1994). A new analysis of the Vixen A Trials. https://doi.org/10.2172/10127800 Publication ID: 139216
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Boyack, K.W. (1992). Loads from the detonation of hydrogen-air-steam mixtures. https://www.osti.gov/biblio/10168880 Publication ID: 142480
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Washington, K. (1991). Reference manual for the CONTAIN 1. 1 code for containment severe accident analysis. https://doi.org/10.2172/5374267 Publication ID: 132524
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