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.

2301.Manz, Thomas A; and Sholl, David S.  Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials  J. Chem. Theory Comput., 8, 2844-2867 (2012).  [DOI: 10.1021/ct3002199External link] [CALCD]
2302.Novotny, Zbynek; Argentero, Giacomo; Wang, Zhiming; Schmid, Michael; Diebold, Ulrike; and Parkinson, Gareth S.  Ordered Array of Single Adatoms with Remarkable Thermal Stability: Au/Fe3O4(001)  Physical Review Letters, 108, 216103(5) (2012).  [DOI: 10.1103/PhysRevLett.108.216103External link] [CALCD]
2303.Pakhare, Devendra ; Haynes, Daniel J.; Shekhawat, Dushyant; and Spivey, James J.  Role of metal substitution in lanthanum zirconate pyrochlores (La2Zr2O7) for dry (CO2) reforming of methane (DRM)  Appl Petrochem Res, 2, 27-35 (2012).  [DOI: 10.1007/s13203-012-0014-6External link] [CALCD]
2304.Parkinson, Gareth S.; Manz, Thomas A. ; Novotny, Zbynek; Sprunger, Phillip T.; Kurtz, Richard L.; Schmid, Michael; Sholl, David S.; and Diebold, Ulrike  Antiphase Domain Boundaries at the Fe3O4(001) Surface  Physics Review B, 85, 195450(7) (2012).  [DOI: 10.1103/PhysRevB.85.195450External link] [CALCD]
2305.Shin, Yun Kyung; Shan, Tzu-Ray; Liang, Tao; Noordhoek, Mark J.; Sinnott, Susan B; van Duin, Adri C. T.; and Phillpot, Simon R.  Variable Charge Many-Body Interatomic Potentials  MRS Bull., 37, 504-512 (2012).  [DOI: 10.1557/mrs.2012.95External link] [CALCD]
2306.Smith, Miranda L.; Kumar, Nitin; and Spivey, James J.  CO adsorption behavior of Cu/SiO2, Co/SiO2, and CuCo/SiO2 catalysts studied by in situ DRIFTS  J Phys Chem C, 116, 7931-7939 (2012).  [DOI: 10.1021/jp301197sExternal link] [CALCD]
2307.Smith, Miranda L.; Campos, Andrew; and Spivey, James J.  Reduction processes in Cu/SiO2, Co/SiO2, and CuCo/SiO2 catalysts  Catalysis Today, 182, 60-66 (2012).  [DOI: 10.1016/j.cattod.2011.07.026External link] [CALCD]
2308.Stellwagen, Daniel; Weber, Andrew; Bovencamp, L. S.; Jin, Rongchao; Bitter, Harry; and Kumar, Challa S.S.R.  Ligand control in thiol stabilized Au38 Clusters  RSC Adv, 2, 2276-2283 (2012).  [DOI: 10.1039/c2ra00747aExternal link] [CALCD]
2309.Vilhelmsen, Lasse B.; and Sholl, David S.  Thermodynamics of pore filling metal clusters in metal-organic frameworks: Pd in UiO-66   J. Phys. Chem. Lett, 3, 3702-3706 (2012).  [DOI: 10.1021/jz301806bExternal link] [CALCD]
2310.Vilhelmsen, Lasse B.; Walton, Krista S.; and Sholl, David S.  Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74  Journal of the American Chemical Society, 134, 12807-12816 (2012).  [DOI: 10.1021/ja305004aExternal link] [CALCD]
2311.Wang, Zhou-jun; Skiles, Stephanie; Yang, Fan; Yan, Zhen; and Goodman, D. Wayne  Particle size effects in Fischer-Tropsch synthesis by cobalt  Catalysis Today, 181, 75-81 (2012).  [DOI: 10.1016/j.cattod.2011.06.021External link] [CALCD]
2312.Bae, Wan Ki; Joo, Jin; Padilha, Lazaro A.; Won, Jonghan; Lee, Doh C.; Lin, Qianglu; Koh, Weon-kyu; Luo, Hongmei; Klimov, Victor I.; and Pietryga, Jeffrey M.  Highly Effective Surface Passivation of PbSe Quantum Dots through Reaction with Molecular Chlorine  Journal of the American Chemical Society, 134, 20160–20168 (2012).  [DOI: 10.1021/ja309783vExternal link] [CASP]
2313.Barnes, Teresa M.; Reese, Matthew O.; Bergeson, Jeremy D.; Larsen, Brian A.; Blackburn, Jeffrey L.; Beard, Matthew C.; Bult, Justin; and van de Lagemaat, Jao  Comparing the Fundamental Physics and Device Performance of Transparent, Conductive Nanostructured Networks with Conventional Transparent Conducting Oxides  Advanced Energy Materials, 2, 353-360 (2012).  [DOI: 10.1002/aenm.201100608External link] [CASP]
2314.Beard, Matthew C; Luther, Joseph M; Semonin, Octavi Escala; and Nozik, Arthur J  Third Generation Photovoltaics based on Multiple Exciton Generation in Quantum Confined Semiconductors  Acc. Chem. Res., 46, 1252-1260 (2012).  [DOI: 10.1021/ar3001958External link] [CASP]
2315.Brovelli, Sergio; Galland, Christophe; Viswanatha, Ranjani; and Klimov, Victor I.  Tuning Radiative Recombination in Cu-Doped Nanocrystals via Electrochemical Control of Surface Trapping  Nano Lett., 12, 4372–4379 (2012).  [DOI: 10.1021/nl302182uExternal link] [CASP]
2316.Bylsma, J.; Dey, P.; Hoogland, S.; Sargent, Edward H.; Luther, Joseph M; Beard, Matthew C; and Karaiskaj, D.  Quantum beats due to excitonic ground-state splitting in colloidal quantum dots  Physical Review B, 86, 125322 (2012).  [DOI: 10.1103/PhysRevB.86.125322External link] [CASP]
2317.Erslev, Peter T.; Chen, Hsiang-Yu; Gao, Jianbo; Beard, Matthew C; Frank, Arthur J.; van de Lagemaat, Jao; Johnson, Justin C; and Luther, Joseph M  Sharp exponential band tails in highly disordered lead sulfide quantum dot arrays  Physical Review B, 86, 155313 (2012).  [DOI: 10.1103/PhysRevB.86.155313External link] [CASP]
2318.Galland, Christophe; Brovelli, Sergio; Bae, Wan Ki; Padilha, Lazaro A.; Meinardi, Francesco; and Klimov, Victor I.  Dynamic Hole Blockade Yields Two-Color Quantum and Classical Light from Dot-in-Bulk Nanocrystals  Nano Lett., 13, 321-328 (2012).  [DOI: 10.1021/nl3045316External link] [CASP]
2319.Galland, Christophe; Ghosh, Yagnaseni; Steinbruck, Andrea; Hollingsworth, Jennifer A.; Htoon, Han; and Klimov, Victor I.  Lifetime blinking in nonblinking nanocrystal quantum dots  Nature Communications, 3, 908 (2012).  [DOI: 10.1038/ncomms1916External link] [CASP]
2320.Gao, Jianbo; and Johnson, Justin C  Charge Trapping in Bright and Dark States of Coupled PbS Quantum Dot Films  ACS Nano, 6, 3292–3303 (2012).  [DOI: 10.1021/nn300707dExternal link] [CASP]
2321.Hanna, Mark C.; Beard, Matthew C; and Nozik, Arthur J.  Effect of Solar Concentration on the Thermodynamic Power Conversion Efficiency of Quantum-Dot Solar Cells Exhibiting Multiple Exciton Generation  J. Phys. Chem. Lett., 3, 2857–2862 (2012).  [DOI: 10.1021/jz301077eExternal link] [CASP]
2322.Hannah, Daniel C.; Yang, Jihua; Podsiadlo, Paul; Chan, Maria K.Y.; Demortière, Arnaud; Gosztola, David J.; Prakapenka, Vitali B.; Schatz, George C.; Kortshagen, Uwe R.; and Schaller, Richard D.  On the Origin of Photoluminescence in Silicon Nanocrystals: Pressure-Dependent Structural and Optical Studies  Nano Lett., 12, 4200-4205 (2012).  [DOI: 10.1021/nl301787gExternal link] [CASP]
2323.Khanal, Bishnu P.; Pandey, Anshu; Li, Liang; Lin, Qianglu; Bae, Wan Ki; Luo, Hongmei; Klimov, Victor I.; and Pietryga, Jeffrey M.  Generalized Synthesis of Hybrid Metal–Semiconductor Nanostructures Tunable from the Visible to the Infrared  ACS Nano, 6, 3832-3840 (2012).  [DOI: 10.1021/nn204932mExternal link] [CASP]
2324.Kilina, Svetlana; Velizhanin, Kirill A.; Ivanov, Sergei A.; Prezhdo, Oleg V.; and Tretiak, Sergei  Surface Ligands Increase Photoexcitation Relaxation Rates in CdSe Quantum Dots  ACS Nano, 6, 6515-6524 (2012).  [DOI: 10.1021/nn302371qExternal link] [CASP]
2325.Lee, Benjamin G; Hiller, Daniel; Luo, Jun-Wei; Semonin, Octavi Escala; Beard, Matthew C; Zacharias, Margit; and Stradins, Paul  Strained Interface Defects in Silicon Nanocrystals  Advanced Functional Materials, 22, 3223-3232 (2012).  [DOI: 10.1002/adfm.201200572External link] [CASP]
2326.Manner, Virginia W; Koposov, Alexey Y.; Szymanski, Paul; Klimov, Victor I.; and Sykora, Milan  Role of Solvent–Oxygen Ion Pairs in Photooxidation of CdSe Nanocrystal Quantum Dots  ACS Nano, 6, 2371–2377 (2012).  [DOI: 10.1021/nn2046289External link] [CASP]
2327.Pal, Bhola N; Robel, Istvan; Mohite, Aditya; Laocharoensuk, Rawiwan; Werder, Donald J. ; and Klimov, Victor I.  High-Sensitivity p–n Junction Photodiodes Based on PbS Nanocrystal Quantum Dots  Advanced Functional Materials, 22, 1741–1748 (2012).  [DOI: 10.1002/adfm.201102532External link] [CASP]
2328.Sandberg, Richard L.; Padilha, Lazaro A.; Qazilbash, Muhammad M.; Bae, Wan Ki; Schaller, Richard D.; Pietryga, Jeffrey M.; Stevens, Martin J.; Baek, Burm; Nam, Sae Woo; and Klimov, Victor I.  Multiexciton Dynamics in Infrared-Emitting Colloidal Nanostructures Probed by a Superconducting Nanowire Single-Photon Detector  ACS Nano, 6, 9532-9540 (2012).  [DOI: 10.1021/nn3043226External link] [CASP]
2329.Semonin, Octavi Escala; Luther, Joseph M; and Beard, Matthew C  Quantum dots for next-generation photovoltaics  Materials Today, 15, 508–515 (2012).  [DOI: 10.1016/S1369-7021(12)70220-1External link] [CASP]
2330.Shabaev, Andrew; Rodina, A. V.; and Efros, Alexander L.  Fine structure of the band-edge excitons and trions in CdSe/CdS core/shell nanocrystals  Physical Review B, 86, 205311 (2012).  [DOI: 10.1103/PhysRevB.86.205311External link] [CASP]
2331.Velizhanin, Kirill A.; and Piryatinski, Andrei  Numerical analysis of carrier multiplication mechanisms in nanocrystalline and bulk forms of PbSe and PbS  Physical Review B, 86, 165319 (2012).  [DOI: 10.1103/PhysRevB.86.165319External link] [CASP]
2332.Baimpos, T.; Nikolakis, V.; and Kouzoudis, D.  A New Method for Measuring the Adsorption Induced Stresses of Zeolite Films Using Magnetoelastic Sensors  J. Membr. Sci., 390-391, 130-140 (2012).  [DOI: 10.1016/j.memsci.2011.11.031External link] [CCEI]
2333.Baimpos, T.; Nikolakis, V.; Kouzoudis, D.; and Gora, L.  Selective Detection of Hazardous VOCs Using Zeolite/Metglas Composite Sensors  Sensors and Actuators A: Phys., 186, 21-31 (2012).  [DOI: 10.1016/j.sna.2011.12.030External link] [CCEI]
2334.Bermejo-Deval, R.; Gounder, R.; and Davis, M. E.  Framework and Extraframework Tin Sites in Zeolite Beta React Glucose Differently  ACS Catal., 2, 2705-2713 (2012).  [DOI: 10.1021/cs300474xExternal link] [CCEI]
2335.Bermejo-Deval, R.; Assary, R. S.; Nikolla, E.; Moliner, M.; Roman-Leshkov, Y.; Hwang, S. J.; Palsdottir, A.; Silverman, D.; Lobo, R.; Curtiss, L. A.; and Davis, M. E.  Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites  Proc. Nat. Acad. Sci. USA, 109(25), 9727-9732 (2012).  [DOI: 10.1073/pnas.1206708109External link] [CCEI]
2336.Bramsiepe, C; Sievers, S; Seifert, T; Stefanidis, G D; Vlachos, Dion G.; Schnitzer, H; Muster, B; Brunner, C; Sanders, J P.M.; Bruins, M E; and Schembecker, G  Low cost, small scale processing technologies for production applications in various environments: Mass produced factories  Chem. Eng. Process., 51, 32-52 (2012).  [DOI: 10.1016/j.cep.2011.08.005External link] [CCEI]
2337.Catapan, R. C.; Oliveira, A. A. M.; Chen, Y.; and Vlachos, D. G.  DFT Study of the Water-Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces  J. Phys. Chem. C, 116(38), 20281–20291 (2012).  [DOI: 10.1021/jp302488fExternal link] [CCEI]
2338.Chang, C.-C.; Wang, Z.; Dornath, P.; Cho, H. J.; and Fan, W.  Rapid Synthesis of Sn-Beta for the Isomerization of Cellulosic Sugars  RSC Adv., 2, 10475-10477 (2012).  [DOI: 10.1039/C2RA21381HExternal link] [CCEI]
2339.Charitidis, C. A.; Koumoulos, E. P.; Nikolakis, V.; and Dragatogiannis, D. A.  Structural and nanomechanical properties of a zeolite membrane measured using nanoindentation  Thin Solid Films, 526, 168-175 (2012).  [DOI: 10.1016/j.tsf.2012.10.021External link] [CCEI]
2340.Cheng, Y.-T.; Wang, Z.; Gilbert, C. J.; Fan, W.; and Huber, G. W.  Production of p-Xylene from Biomass by Catalytic Fast Pyrolysis Using ZSM-5 Catalysts with Reduced Pore Openings  Angew. Chemie - Int. Ed., 51(44), 11097–11100 (2012).  [DOI: 10.1002/anie.201205230External link] [CCEI]
2341.Cheng, Y.-T.; and Huber, G. W.  Production of targeted aromatics by using Diels–Alder classes of reactions with furans and olefins over ZSM-5  Green Chem., 14, 3114-3125 (2012).  [DOI: 10.1039/C2GC35767DExternal link] [CCEI]
2342.Cheng, Yu-Ting; Jae, Jungho; Shi, Jian; Fan, Wei; and Huber, George W.  Production of Renewable Aromatic Compounds by Catalytic Fast Pyrolysis of Lignocellulosic Biomass with Bifunctional Ga/ZSM-5 Catalysts  Angew. Chem. Int. Ed., 124(6), 1416-1419 (2012).  [DOI: 10.1002/ange.201107390External link] [CCEI]
2343.Choudhary, V.; Caratzoulas, S.; and Vlachos, D. G.  Insights into the Isomerization of Xylose to Xylulose and Lyxose by a Lewis Acid Catalyst  Carbohyd. Res., 368, 89-95 (2012).  [DOI: 10.1016/j.carres.2012.12.019External link] [CCEI]
2344.Choudhary, V.; Sandler, S. I.; and Vlachos, D. G.  Conversion of Xylose to Furfural using Lewis and Brønsted Acid Catalysts in Aqueous Media  ACS Catal., 2(9), 2022−2028 (2012).  [DOI: 10.1021/cs300265dExternal link] [CCEI]
2345.Choudhary, V.; Burnett, R.; Vlachos, D. G.; and Sandler, S. I.  Dehydration of Glucose to 5-(Hydroxymethyl)furfural and Anhydroglucose: Thermodynamic Insights  J. Phys. Chem. C, 116, 5116-5120 (2012).  [DOI: 10.1021/jp2113895External link] [CCEI]
2346.Courtney, T. D.; Nikolakis, V.; Mpourmpakis, G.; Chen, J. G.; and Vlachos, D. G.  Liquid-Phase Dehydration of Propylene Glycol Using Solid-Acid Catalysts  Appl. Catal. A: General, 449, 59-68 (2012).  [DOI: 10.1016/j.apcata.2012.09.034External link] [CCEI]
2347.Cychosz, K. A.; Guo, X.; Fan, W.; Cimino, R.; Gor, G. Y.; Tsapatsis, M.; Neimark, A. V.; and Thommes, M.  Characterization of the Pore Structure of Three-Dimensionally Ordered Mesoporous Carbons Using High Resolution Gas Sorption  Langmuir, 28(34), 12647–12654 (2012).  [DOI: 10.1021/la302362hExternal link] [CCEI]
2348.Daoutidis, P.; Marvin, W. A.; Rangarajan, S.; and Torres, A. I.  Engineering Biomass Conversion Processes: A Systems Perspective  AIChE J., 59(1), 3-18 (2012).  [DOI: 10.1002/aic.13978External link] [CCEI]
2349.Do, P. T. M.; McAtee, J. R.; Watson, D. A.; and Lobo, R. F.  Elucidation of Diels−Alder Reaction Network of 2,5-Dimethylfuran and Ethylene on HY Zeolite Catalyst  ACS Catal., 3, 41-46 (2012).  [DOI: 10.1021/cs300673bExternal link] [CCEI]
2350.Do, P. T. M.; Foster, A. J.; Chen, J. G.; and Lobo, R. F.  Bimetallic effects in the hydrodeoxygenation of meta-cresol on gamma-Al2O3 supported Pt–Ni and Pt–Co catalysts  Green Chem., 14, 1388-1397 (2012).  [DOI: 10.1039/c2gc16544aExternal link] [CCEI]
2351.Foster, A.; Do, P. T. M.; and Lobo, R. F.  The Synergy of the Support Acid Function and the Metal Function in the Catalytic Hydrodeoxygenation of m-Cresol  Topics Catal., 55, 118-128 (2012).  [DOI: 10.1007/s11244-012-9781-7External link] [CCEI]
2352.Frenkel, A. I.; Vasic, R.; Dukesz, B.; Li, D.; Chen, M.; Zhang, L.; and Fujita, T.  Thermal properties of nanoporous gold  Phys. Rev. B, 85, 195419 (1-7) (2012).  [DOI: 10.1103/PhysRevB.85.195419External link] [CCEI]
2353.Guo, Na; Caratzoulas, Stavros; Doren, Douglas J.; Sandler, Stanley I.; and Vlachos, Dionisios G.  A Perspective on the Modeling of Biomass Processing  Energy Environ. Sci., 5(5), 6703-6716 (2012).  [DOI: 10.1039/C2EE02663EExternal link] [CCEI]
2354.Hould, N.; Haouas, M.; Nikolakis, V.; Taulelle, F.; and Lobo, R.  Mechanisms of Quick Zeolite Beta Crystallization  Chem. Mater., 24(18), 3621–3632 (2012).  [DOI: 10.1021/cm3020995External link] [CCEI]
2355.Huang, Y.; Deng, F.; Ni, C.; Chen, J. G.; and Vlachos, D. G.  Synthesis of Mesoporous Silica Nanobamboo with Highly Dispersed Tungsten Carbide Nanoparticles  Dalton Trans., 41, 6914-6918 (2012).  [DOI: 10.1039/C2DT30248AExternal link] [CCEI]
2356.Huang, Yulin; Vlachos, Dion G.; and Chen, Jingguang  Synthesis of Rigid and Stable Large-Inner-Diameter Multiwalled Carbon Nanotubes  RSC Adv., 2, 2685-2687 (2012).  [DOI: 10.1039/C2RA01334GExternal link] [CCEI]
2357.Javadekar, A.; Jayakumar, A.; Pujara, R.; Vohs, J. M.; and Gorte, R. J.  Molten silver as a direct carbon fuel cell anode  J. Power Sources, 214, 239–243 (2012).  [DOI: 10.1016/j.jpowsour.2012.04.096External link] [CCEI]
2358.Javadekar, A.; Jayakumar, A.; Gorte, R. J.; Vohs, J. M.; and Buttrey, D. J.  Energy Storage in Electrochemical Cells with Molten Sb Electrodes  J. Am. Chem. Soc., 159(4), A386-A389 (2012).  [DOI: 10.1149/2.050204jesExternal link] [CCEI]
2359.Jayakumar, A.; Javadekar, A.; Gissinger, J.; Vohs, J. M.; Huber, G. W.; and Gorte, R. J.  The stability of direct carbon fuel cells with molten Sb and Sb–Bi alloy anodes  AIChE J., 59(9), 3342-3348 (2012).  [DOI: 10.1002/aic.13965External link] [CCEI]
2360.Kaisare, N. S.; and Vlachos, D. G.  A Review on Microcombustion: Fundamentals, Devices and Applications  Prog. Energy Combust. Sci., 38(3), 321-359 (2012).  [DOI: 10.1016/j.pecs.2012.01.001External link] [CCEI]
2361.Kim, W.-G.; Zhang, X.; Lee, J. S.; Tsapatsis, M.; and Nair, S.  Epitaxially Grown Layered MFI–Bulk MFI Hybrid Zeolitic Materials  ACS Nano, 6(11), 9978–9988 (2012).  [DOI: 10.1021/nn3036254External link] [CCEI]
2362.Krokidas, P. G.; Nikolakis, V.; and Burganos, V. N.  Heating and Sorption Effects on Silicalite-1 Unit Cell Size and Geometry  Microporous Mesoporous Mater., 155, 65–70 (2012).  [DOI: 10.1016/j.micromeso.2011.12.052External link] [CCEI]
2363.Kruger, J. S.; Nikolakis, V.; and Vlachos, D. G.  Carbohydrate dehydration using porous catalysts  Current Opinion Chem. Eng., 1(3), 312-320 (2012).  [DOI: 10.1016/j.coche.2012.06.003External link] [CCEI]
2364.Lew, Christopher M.; Rajabbeigi, Nafiseh; and Tsapatsis, Michael  Tin-Containing Zeolite for the Isomerization of Cellulosic Sugars  Microporous Mesoporous Mater., 153, 55-58 (2012).  [DOI: 10.1016/j.micromeso.2011.12.020External link] [CCEI]
2365.Lew, C. M.; Rajabbeigi, N.; and Tsapatsis, M.  One-Pot Synthesis of 5-(Ethoxymethyl)furfural from Glucose using Sn-BEA and Amberlyst Catalysts  Ind. Eng. Chem. Res., 51(14), 5364-5366 (2012).  [DOI: 10.1021/ie2025536External link] [CCEI]
2366.McManus, J. R.; Yu, W.; Salciccioli, M.; Vlachos, D. G.; Chen, J. G.; and Vohs, J. M.  Biomass-derived oxygenate reforming on Pt(111): A demonstration of surface science using D-glucose and its model surrogate glycolaldehyde  Surf. Sci., 606(23-24), L91–L94 (2012).  [DOI: 10.1016/j.susc.2012.07.002External link] [CCEI]
2367.McManus, J. R.; Salciccioli, M.; Yu, W.; Vlachos, D. G.; Chen, J. G.; and Vohs, J. M.  Correlating the Surface Chemistry of C2 and C3 Aldoses with a C6 Sugar: Reaction of Glucose, Glyceraldehyde, and Glycolaldehyde on Pd(111)  J. Phys. Chem. C, 116(35), 18891–18898 (2012).  [DOI: 10.1021/jp3062509External link] [CCEI]
2368.Mettler, Matthew S; Mushrif, Samir H; Paulsen, Alex D; Javadekar, Ashay; Vlachos, Dion G.; and Dauenhauer, Paul J  Revealing Pyrolysis Chemistry for Biofuels Production: Conversion of Cellulose to Furans and Small Oxygenates  Energy Environ. Sci., 5, 5414-5424 (2012).  [DOI: 10.1039/C1EE02743CExternal link] [CCEI]
2369.Mettler, M. S.; Paulsen, A. D.; Vlachos, D. G.; and Dauenhauer, P. J.  Pyrolytic Conversion of Cellulose to Fuels: Levoglucosan Deoxygenation via Elimination and Cyclization within Molten Biomass  Energy Environ. Sci., 5, 7864-7868 (2012).  [DOI: 10.1039/C2EE21305BExternal link] [CCEI]
2370.Mettler, M. S.; Vlachos, D. G.; and Dauenhauer, P. J.  Top Ten Fundamental Challenges of Biomass Pyrolysis for Biofuels  Energy Environ. Sci., 5(7), 7797-7809 (2012).  [DOI: 10.1039/c2ee21679eExternal link] [CCEI]
2371.Mettler, M. S.; Paulsen, A. D.; Vlachos, D. G.; and Dauenhauer, P. J.  The Chain Length Effect in Pyrolysis: Bridging the Gap Between Glucose and Cellulose  Green Chem., 14, 1284-1288 (2012).  [DOI: 10.1039/C2GC35184FExternal link] [CCEI]
2372.Mushrif, S. H.; Caratzoulas, S.; and Vlachos, D. G.  Understanding Solvent Effects in the Selective Conversion of Fructose to 5-Hydroxymethyl-Furfural: A Molecular Dynamics Investigation  Phys. Chem. Chem. Phys., 14, 2637-2644 (2012).  [DOI: 10.1039/C2CP22694DExternal link] [CCEI]
2373.Nikbin, N.; Do, P. T.; Caratzoulas, S.; Lobo, R. F.; Dauenhauer, P. J.; and Vlachos, D. G.  A DFT study of the acid-catalysed conversion of 2,5-dimethylfuran and ethylene to p-xylene  J. Catal., 297, 35-43 (2012).  [DOI: 10.1016/j.jcat.2012.09.017External link] [CCEI]
2374.Nikbin, N.; Caratzoulas, S.; and Vlachos, D. G.  A First-Principles-Based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural in Aqueous Phase  ChemCatChem, 4(4), 504–511 (2012).  [DOI: 10.1002/cctc.201100444External link] [CCEI]
2375.Nikolakis, V.; Mushrif, S. H.; Herbert, B.; Booksh, K. S.; and Vlachos, D. G.  Fructose-Water-Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations  J. Phys. Chem. B, 116(36), 11274–11283 (2012).  [DOI: 10.1021/jp3056703External link] [CCEI]
2376.Olcay, H.; Subrahmanyam, A. V.; Xing, R.; Lajoie, J.; Dumesic, J. A.; and Huber, G. W.  Production of renewable petroleum refinery diesel and jet fuel feedstocks from hemicellulose sugar streams  Energy Environ. Sci., 6, 205-216 (2012).  [DOI: 10.1039/C2EE23316AExternal link] [CCEI]
2377.Rajabbeigi, N.; Ranjan, R.; and Tsapatsis, M.  Selective Adsorption of HMF on Porous Carbons from Fructose/DMSO Mixtures  Micr. Meso. Mat., 158(1), 253-256 (2012).  [DOI: 10.1016/j.micromeso.2012.03.047External link] [CCEI]
2378.Rangarajan, S.; Bhan, A.; and Daoutidis, P.  Language-oriented rule-based reaction network generation and analysis: Applications of RING  Comput. Chem. Eng., 46, 141–152 (2012).  [DOI: 10.1016/j.compchemeng.2012.06.003External link] [CCEI]
2379.Rangarajan, S.; Bhan, A.; and Daoutidis, P.  Language-oriented rule-based reaction network generation and analysis: Description of RING  Comput. Chem. Eng., 45, 114-123 (2012).  [DOI: 10.1016/j.compchemeng.2012.06.008External link] [CCEI]
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