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 5, 2016. To search the most current list of EFRC publications, go to http://www.energyfrontier.us/External link (upper right corner).

501.Yang, Dian; Mosadegh, Bobak; Ainla, Alar; Lee, Benjamin; Khashai, Fatemeh; Suo, Zhigang; Bertoldi, Katia; and Whitesides, George M.  Buckling of Elastomeric Beams Enables Actuation of Soft Machines  Adv. Mater., 27, 6323 (2015).  [DOI: 10.1002/adma.201503188External link] [CBES]
502.Yashin, Victor V; Kolmakov, German V; Shum, Henry; Balazs, Anna C.; and ,  Designing Synthetic Microcapsules That Undergo Biomimetic Communication and Autonomous Motion  Langmuir, 31, 44 (2015).  [DOI: 10.1021/acs.langmuir.5b01862External link] [CBES]
503.Zhou, Yu; Xie, Zhuang; Brown, Keith A; Park, Daniel J.; Zhou, Xiaozhu ; Chen, Peng-Cheng; Hirtz, Michael; Lin, Qing-Yuan ; Dravid, Vinayak; Schatz, George C; Zheng, Zijian ; and Mirkin, Chad A.  Apertureless Cantilever-Free Pen Arrays for Scanning Photochemical Printing  Small, 11, 913–918 (2015).  [DOI: 10.1002/smll.201402195External link] [CBES]
504.Chatterjee, U.; Zhao, J.; Iavarone, Maria; Di Capua, R.; Castellan, J.P. ; Karapetrov, Goran; Malliakas, C. D.; Kanatzidis, M. G.; Claus, H.; Ruff, J.P.C.; Weber, F.; van Wezel,, J. ; Campuzano, J.-C.; Osborn, R.; Randeria, M,; Trivedi, N.; Norman, M. R. ; and Rosenkranz, S.  Emergence of coherence in the charge-density wave state of 2H-NbSe2   Nature Comm, 6, 6313 (2015).  [DOI: 10.1038/ncomms7313External link] [CCDM]
505.Crisostomo, Christian P.; Yao, Liang-Zi; Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chuang, Feng-Chuan; Lin, Hsin; Albao, Marvin A.; and Bansil, Arun  Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III–V Buckled Honeycombs  NanoLett, 15, 6568-6574 (2015).  [DOI: 10.1021/acs.nanolett.5b02293External link] [CCDM]
506.Garza, A. J.; Bulik, Ireneusz W.; Sousa Alencar, Ana G.; Sun, Jianwei; Perdew, John P.; and Scuseria, G. E.  Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions  Mol. Phys., (Andreas Savin Special issue), (2015).  [DOI: 10.1080/00268976.2015.1123315External link] [CCDM]
507.Garza, A. J.; Scuseria, G. E. ; Ruzsinski, A.; Sun, Jianwei; and Perdew, John P.  The Two Pillars: Density and Spin-Density Functional Theories  Mol. Phys., (Andreas Savin special issue), (2015).  [DOI: 10.1080/00268976.2015.1114165External link] [CCDM]
508.Garza, A. J.; Bulik, Ireneusz W.; Henderson, T.M.; and Scuseria, G. E.  Range separated hybrids of pair coupled cluster doubles and density functionals  Phys. Chem. Chem. Phys., 17, 22412–22422 (2015).  [DOI: 10.1039/C5CP02773JExternal link] [CCDM]
509.Garza, A. J.; and Scuseria, G. E.  On the equivalence of LIST and DIIS methods for convergence acceleration  J. Chem. Phys., 142, 164104/1-5 (2015).  [DOI: 10.1063/1.4919283External link] [CCDM]
510.Garza, A. J.; Bulik, I. W.; T.M. Henderson, T.M.; and Scuseria, G. E.  Synergy between pair coupled cluster doubles and pair density functional theory  J. Chem. Phys., 142, 044109 (2015).  [DOI: 10.1063/1.4906607External link] [CCDM]
511.Gupta, G.; Lin, Hsin; Bansil, Arun; Bin Abdul Jalil, M.; and Liang , Gengchiau  Carrier transport in Bi2Se3 Topological Insulator Slab  Phys. E, 74, 10-19 (2015).  [DOI: 10.1016/j.physe.2015.06.003External link] [CCDM]
512.Hsu, Chia-Hsiu; Huang, Zhi-Quan; Chuang, Feng-Chuan; Kuo, Chien-Cheng ; Liu, Yu-Tzu; Lin, Hsin; and Bansil, Arun  The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001)  New Journal of Physics, 17, 025005 (2015).  [DOI: 10.1088/1367-2630/17/2/025005External link] [CCDM]
513.Jasion, Daniel; Barforoush, Joseph M.; Qiao, Qiao; Zhu, Y.; Ren, Shenqiang ; and Leonard, Kevin C.  Low-Dimensional Hyperthin FeS2 Nanostructures for Efficient and Stable Hydrogen Evolution Electrocatalysis  ACS Catal., 5, 6653–6657 (2015).  [DOI: 10.1021/acscatal.5b01637External link] [CCDM]
514.Jia, Qingying; Ramaswamy, Nagappan; Hafiz, Hasnain; Tylus, Urszula; Strickland, Kara; Wu, Gang; Barbiellini, Bernardo; Bansil, Arun; Holby, Edward F.; Zelenay, Piotr ; and Mukerjee, Sanjeev  Experimental Observation of Redox-Induced Fe–N Switching Behavior as a Determinant Role for Oxygen Reduction Activity  ACS Nano, 9, 12496 (2015).  [DOI: 10.1021/acsnano.5b05984External link] [CCDM]
515.Latzke, Drew W.; Zhang, Wentao; Suslu, Aslihan; Chang, Tay-Rong ; Lin, Hsin ; Jeng, H.-T. ; Tongay, Sefaattin ; Wu, Junqiao; Bansil, Arun; and Lanzara, Alessandra  Electronic structure, spin-orbit coupling, and interlayer interaction in bulk MoS2 and WS2  Phys. Rev. B, 91, 235202-1-6 (2015).  [DOI: 10.1103/PhysRevB.91.235202External link] [CCDM]
516.Lee, D.; Lu, H.; Gu, Y.; Choi, S.-Y. ; Li, S.-D. ; Ryu, S.; Paudel, T. R. ; Song, K.; Mikheev, E. ; Lee, S.; Stemmer, S.; Tenne, D. A.; Oh, S. H. ; Tsymbal, E. Y.; Wu, Xifan; Chen, L.-Q. ; Gruverman, A.; and Eom, Chang‐Beom  Emergence of Room-Temperature Ferroelectricity at Reduced Dimensions  Science, 349, 1314-1317 (2015).  [DOI: 10.1126/science.aaa6442External link] [CCDM]
517.Li, Chen; Lu, Jianfeng ; and Yang, Weitao  Gentlest Ascent Dynamics for Calculating First Excited State and Exploring Energy Landscape of Kohn-Sham Density Functionals  J. Chem. Phys., 143, 224110/1-8 (2015).  [DOI: 10.1063/1.4936411External link] [CCDM]
518.Li , Zhihai ; Smeu, Manuel; Rives, Arnaud ; Maraval, Valerie ; Chauvin,, Remi ; Ratner, Mark A.; Borguet, E.; and ,  Towards graphyne molecular electronics  Nature Comm, 6, 6321 (2015).  [DOI: 10.1038/ncomms7321External link] [CCDM]
519.Lu, X. Z.; Wu, Xifan; and Xiang, H. J.  General microscopic model of magnetoelastic coupling from first principles  Phys. Rev. B, 91, 100405(R) (2015).  [DOI: 10.1103/PhysRevB.91.100405External link] [CCDM]
520.McKendry, Ian G.; Kondaveeti, Sandeep K.; Shumlas, Samantha L.; Strongin, Daniel R. ; and Zdilla, Michael J.  Decoration of the layered manganese oxide birnessite with Mn(II/III) gives a new water oxidation catalyst with fifty-fold turnover number enhancement.  Dalton Transactions, 44 , 12981-12984 (2015).  [DOI: 10.1039/C5DT01436KExternal link] [CCDM]
521.Remsing,, Richard C.; McKendry, Ian G.; Strongin, Daniel R. ; Klein, Michael L.; and Zdilla, Michael J.  Frustrated Solvation Structures Can Enhance Electron Transfer Rates  J. Phys. Chem. Lett., 6, 4804-4808 (2015).  [DOI: 10.1021/acs.jpclett.5b02277External link] [CCDM]
522.Thenuwara, Akila C. C.; Shumlas, Samantha L.; Attanayake, Nuwan H.; Cerkez, Elizabeth B.; McKendry, Ian G.; Laszlo , Laszlo ; Borguet, Eric; Kang, Qing; Zdilla, Michael J.; Sun, Jianwei; and Strongin, Daniel R.  Copper-Intercalated Birnessite as a Water Oxidation Catalyst  LANGMUIR, 31, 12807-12813 (2015).  [DOI: 10.1021/acs.langmuir.5b02936External link] [CCDM]
523.Tóbik, Jaroslav; Cambel, Vladimir; and Karapetrov, Goran  Asymmetry in Time Evolution of Magnetization in Magnetic Nanostructures  Sci. Reports, 5, 12301/1-9 (2015).  [DOI: 10.1038/srep12301External link] [CCDM]
524.Wang, Wen ; Dai, Shuyang ; Li, Xide; Jarui, Yang; Srolovitz, D J; and Zheng, Quanshui  Measurement of the Cleavage Energy of Graphite  Nat. Commun., 6, 7853/1-7 (2015).  [DOI: 10.1038/ncomms8853External link] [CCDM]
525.Yao, Liang-Zi; Crisostomo, Christian P.; Yeh, Chun-Chen; Lai, Shu-Ming; Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chuang, Feng-Chuan; Lin, Hsin; and Bansil, Arun  Predicted Growth of Two-Dimensional Topological Insulator Thin Films of III-V Compounds on Si(111) Substrate  Nature Scientific Reports, 5, 15463-1-6 (2015).  [DOI: 10.1038/srep15463External link] [CCDM]
526.Zhang, D.; Peng, D.; Zhang, P.; and Yang, W.  Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation  Phys. Chem. Chem. Phys, 17, 1025 (2015).  [DOI: 10.1039/c4cp04109gExternal link] [CCDM]
527.Zhou, Songsong ; Han, Jian ; Dai, Shuyang ; Sun, Jianwei; and Srolovitz, D J  Van Der Waals Bilayer Energetics: Generalized Stacking-Fault Energy of Graphene, Boron Nitride, and Graphene/Boron Nitride Bilayers  Phys. Rev. B, 92, 155438/1-13 (2015).  [DOI: 10.1103/PhysRevB.92.155438External link] [CCDM]
528.Agrawal, K. V.; Topuz, B.; Pham, T. C. T.; Nguyen, T. H.; Sauer, N.; Rangnekar, N.; Zhang, H.; Narasimharao, K.; Basahel, S. N.; Francis, L. F.; Macosko, C. W.; Al-Thabaiti, S.; Tsapatsis, M.; and Yoon, K. B.  Oriented MFI Membranes by Gel-Less Secondary Growth of Sub-100 nm MFI-Nanosheet Seed Layers  Adv. Mater., 27(21), 3243-3249 (2015).  [DOI: 10.1002/adma.201405893External link] [CCEI]
529.Auerbach, S. M.; Fan, W.; and Monson, P. A.  Modelling the assembly of nanoporous silica materials  Int. Rev. Phys. Chem., 34(1), 35-70 (2015).  [DOI: 10.1080/0144235x.2014.988038External link] [CCEI]
530.Chang, C. C.; Cho, H. J.; Wang, Z. P.; Wang, X. T.; and Fan, W.  Fluoride-free synthesis of a Sn-BEA catalyst by dry gel conversion  Green Chem., 17(5), 2943-2951 (2015).  [DOI: 10.1039/c4gc02457eExternal link] [CCEI]
531.Christiansen, M. A.; Mpourmpakis, G.; and Vlachos, D. G.  DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(111)  J. Catal., 323, 121-131 (2015).  [DOI: 10.1016/j.jcat.2014.12.024External link] [CCEI]
532.Christianson, J. R.; Caratzoulas, S.; and Vlachos, D. G.  Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization  ACS Catal., 5(9), 5256-5263 (2015).  [DOI: 10.1021/acscatal.5b01258External link] [CCEI]
533.Courtney, T. D.; Chang, C.-C.; Gorte, R. J.; Lobo, R. F.; Fan, W.; and Nikolakis, V.  Effect of water treatment on Sn-BEA zeolite: Origin of 960 cm−1 FTIR peak  Micropor. Mesopor. Mat., 210, 69-76 (2015).  [DOI: 10.1016/j.micromeso.2015.02.012External link] [CCEI]
534.Davis, M. E.  Heterogeneous Catalysis for the Conversion of Sugars into Polymers  Top. Catal., 58(7-9), 405-409 (2015).  [DOI: 10.1007/s11244-015-0386-9External link] [CCEI]
535.Deng, W.; Kennedy, J. R.; Tsilomelekis, G.; Zheng, W.; and Nikolakis, V.  Cellulose hydrolysis in acidified LiBr molten salt hydrate (MSH) media  Ind. Eng. Chem. Res., 54(19), 5226–5236 (2015).  [DOI: 10.1021/acs.iecr.5b00757External link] [CCEI]
536.Dornath, P.; Cho, H. J.; Paulsen, A. D.; Dauenhauer, P.; and Fan, W.  Efficient mechano-catalytic depolymerization of crystalline cellulose by formation of branched glucan chains  Green Chem., 17, 769-775 (2015).  [DOI: 10.1039/c4gc02187hExternal link] [CCEI]
537.Gilkey, M. J.; Panagiotopoulou, P.; Mironenko, A. V.; Jenness, G. R.; Vlachos, D. G.; and Xu, B.  Mechanistic Insights into Metal Lewis Acid-Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran  ACS Catal., 5(7), 3988–3994 (2015).  [DOI: 10.1021/acscatal.5b00586External link] [CCEI]
538.Green, S. K.; Patet, R. E.; Nikbin, N.; Williams, C. L.; Chang, C. C.; Yu, J. Y.; Gorte, R. J.; Caratzoulas, S.; Fan, W.; Vlachos, D. G.; and Dauenhauer, P. J.  Diels-Alder cycloaddition of 2-methylfuran and ethylene for renewable toluene  Appl. Catal., B, 180, 487-496 (2015).  [DOI: 10.1016/j.apcatb.2015.06.044External link] [CCEI]
539.Hwang, S. J.; Gounder, R.; Bhawe, Y.; Orazov, M.; Bermejo-Deval, R.; and Davis, M. E.  Solid State NMR Characterization of Sn-Beta Zeolites that Catalyze Glucose Isomerization and Epimerization  Top. Catal., 58(7-9), 435-440 (2015).  [DOI: 10.1007/s11244-015-0388-7External link] [CCEI]
540.Jenness, G. R.; and Vlachos, D. G.  DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO2 (110)  J. Phys. Chem. C, 119, 5938-5945 (2015).  [DOI: 10.1021/jp5109015External link] [CCEI]
541.Korobko, R.; Lerner, A.; Li, Y. Y.; Wachtel, E.; Frenkel, A. I.; and Lubomirsky, I.  In-situ extended X-ray absorption fine structure study of electrostriction in Gd doped ceria  Appl. Phys. Lett., 106, 5 (2015).  [DOI: 10.1063/1.4906857External link] [CCEI]
542.Kumar, P.; Agrawal, K. V.; Tsapatsis, M.; and Mkhoyan, K. A.  Quantification of Thickness and Wrinkling of Exfoliated 2-Dimensional Zeolite Nanosheets  Nat. Commun., 6, Article 7128 (2015).  [DOI: 10.1038/ncomms8128External link] [CCEI]
543.Lin, Z. J.; Ierapetritou, M.; and Nikolakis, V.  Phthalic Anhydride Production from Hemicellulose Solutions: Technoeconomic Analysis and Life Cycle Assessment  AIChE J., 61(11), 3708-3718 (2015).  [DOI: 10.1002/aic.14921External link] [CCEI]
544.Lin, Z.; Nikolakis, V.; and Ierapetritou, M.  Life Cycle Assessment of Biobased p-Xylene Production  Ind. Eng. Chem. Res., 54, 2366-2378 (2015).  [DOI: 10.1021/ie5037287External link] [CCEI]
545.Luo, J.; Arroyo-Ramirez, L.; Wei, J.; Yun, H.; Murray, C. B.; and Gorte, R. J.  Comparison of HMF hydrodeoxygenation over different metal catalysts in a continuous flow reactor  Appl. Catal., A, 508, 86-93 (2015).  [DOI: 10.1016/j.apcata.2015.10.009External link] [CCEI]
546.Luo, J.; Arroyo-Ramirez, L.; Gorte, R. J.; Tzoulaki, D.; and Vlachos, D. G.  Hydrodeoxygenation of HMF Over Pt/C in a Continuous Flow Reactor  AIChE J., 61, 590-597 (2015).  [DOI: 10.1002/aic.14660External link] [CCEI]
547.Maduskar, S.; Teixeira, A. R.; Paulsen, A. D.; Krumm, C.; Mountziaris, T. J.; Fan, W.; and Dauenhauer, P. J.  Quantitative carbon detector (QCD) for calibration-free, high-resolution characterization of complex mixtures  Lab Chip, 15(2), 440-447 (2015).  [DOI: 10.1039/c4lc01180eExternal link] [CCEI]
548.Mahmoud, E.; Yu, J. Y.; Gorte, R. J.; and Lobo, R. F.  Diels–Alder and Dehydration Reactions of Biomass-Derived Furan and Acrylic Acid for the Synthesis of Benzoic Acid  ACS Catal., 5(11), 6946-6955 (2015).  [DOI: 10.1021/acscatal.5b01892External link] [CCEI]
549.Mironenko, A. V.; Gilkey, M. J.; Panagiotopoulou, P.; Facas, G.; Vlachos, D. G.; and Xu, B.  Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts  J. Phys. Chem. C, 119, 6075-6085 (2015).  [DOI: 10.1021/jp512649bExternal link] [CCEI]
550.Murphy, B.; Davis, M. E.; and Xu, B. J.  The Effect of Adsorbed Molecule Gas-Phase Deprotonation Enthalpy on Ion Exchange in Sodium Exchanged Zeolites: An In Situ FTIR Investigation  Top. Catal., 58(7-9), 393-404 (2015).  [DOI: 10.1007/s11244-015-0383-zExternal link] [CCEI]
551.Myint, M.; and Chen, J. G.  Understanding the Role of Metal-Modified Mo(110) Bimetallic Surfaces for C-O/C=O and C-C Bond Scission in C3 Oxygenates  ACS Catal., 5, 256-263 (2015).  [DOI: 10.1021/cs5012734External link] [CCEI]
552.Orazov, M.; and Davis, M. E.  Tandem catalysis for the production of alkyl lactates from ketohexoses at moderate temperatures  Proc. Natl. Acad. Sci., 112(38), 11777-11782 (2015).  [DOI: 10.1073/pnas.1516466112External link] [CCEI]
553.Panagiotopoulou, P.; Martín, N.; and Vlachos, D. G.  Liquid-Phase Catalytic Transfer Hydrogenation of Furfural over Homogeneous Lewis Acid-Ru/C Catalysts  ChemSusChem, 8(12), 2046-2054 (2015).  [DOI: 10.1002/cssc.201500212External link] [CCEI]
554.Patet, R. E.; Nikbin, N.; Williams, C. L.; Green, S. K.; Chang, C.-C.; Fan, W.; Caratzoulas, S.; Dauenhauer, P. J.; and Vlachos, D. G.  Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products  ACS Catal., 5, 2367-2375 (2015).  [DOI: 10.1021/cs5020783External link] [CCEI]
555.Ren, L. M.; Guo, Q.; Kumar, P.; Orazov, M.; Xu, D. D.; Alhassan, S. M.; Mkhoyan, K. A.; Davis, M. E.; and Tsapatsis, M.  Self-Pillared, Single-Unit-Cell Sn-MFI Zeolite Nanosheets and Their Use for Glucose and Lactose Isomerization  Angew. Chem.-Int. Edit., 54(37), 10848-10851 (2015).  [DOI: 10.1002/anie.201505334External link] [CCEI]
556.Salavati-Fard, T.; Caratzoulas, S.; and Doren, D. J.  DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride  J. Phys. Chem. A, 119(38), 9834-9843 (2015).  [DOI: 10.1021/acs.jpca.5b05060External link] [CCEI]
557.Sutton, J. E.; and Vlachos, D. G.  Ethanol Activation on Closed-Packed Surfaces  Ind. Eng. Chem. Res., 54(16), 4213-4225 (2015).  [DOI: 10.1021/ie5043374External link] [CCEI]
558.Sutton, J. E.; and Vlachos, D. G.  Building large microkinetic models with first-principles' accuracy at reduced computational cost  Chem. Eng. Sci., 121, 190-199 (2015).  [DOI: 10.1016/j.ces.2014.09.011External link] [CCEI]
559.Swift, T. D.; Nguyen, H.; Anderko, A.; Nikolakis, V.; and Vlachos, D. G.  Tandem Lewis/Bronsted homogeneous acid catalysis: conversion of glucose to 5-hydoxymethylfurfural in an aqueous chromium(III) chloride and hydrochloric acid solution  Green Chem., 17(10), 4725-4735 (2015).  [DOI: 10.1039/c5gc01257kExternal link] [CCEI]
560.Swindlehurst, G. R.; Kumar, P.; Xu, D. D.; Alhassan, S. M.; Mkhoyan, K. A.; and Tsapatsis, M.  Nucleation, Growth, and Robust Synthesis of SPP Zeolite: Effect of Ethanol, Sodium, and Potassium  Top. Catal., 58(7-9), 545-558 (2015).  [DOI: 10.1007/s11244-015-0396-7External link] [CCEI]
561.Teixeira, A. R.; Qi, X. D.; Conner, W. C.; Mountziaris, T. J.; Fan, W.; and Dauenhauer, P. J.  2D Surface Structures in Small Zeolite MFI Crystals  Chem. Mat., 27(13), 4650-4660 (2015).  [DOI: 10.1021/acs.chemmater.5b01046External link] [CCEI]
562.Teixeira, A. R.; Krumm, C.; Vinter, K. P.; Paulsen, A. D.; Zhu, C.; Maduskar, S.; Joseph, K. E.; Greco, K.; Stelatto, M.; Davis, E.; Vincent, B.; Hermann, R.; Suszynski, W.; Schmidt, L. D.; Fan, W.; Rothstein, J. P.; and Dauenhauer, P. J.  Reactive Liftoff of Crystalline Cellulose Particles  Sci. Rep., 5, Article Number 11238 (2015).  [DOI: 10.1038/srep11238External link] [CCEI]
563.Tsilomelekis, G.; Orella, M.; Lin, Z.; Cheng, Z.; Zheng, W.; Nikolakis, V.; and Vlachos, D. G.  Molecular structure, morphology and growth mechanisms and rates of 5-hydroxymethyl furfural (HMF) derived humins  Green Chem., , in press (2015).  [DOI: 10.1039/C5GC01938AExternal link] [CCEI]
564.Vorotnikov, V.; and Vlachos, D. G.  Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics  J. Phys. Chem. C, 119(19), 10417-10426 (2015).  [DOI: 10.1021/acs.jpcc.5b01696External link] [CCEI]
565.Wang, Z. P.; Li, C.; Cho, H. J.; Kung, S. C.; Snyder, M. A.; and Fan, W.  Direct, single-step synthesis of hierarchical zeolites without secondary templating  J. Mater. Chem. A, 3(3), 1298-1305 (2015).  [DOI: 10.1039/c4ta05031bExternal link] [CCEI]
566.Wang, S. G.; Vorotnikov, V.; and Vlachos, D. G.  Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111)  ACS Catal., 5, 104-112 (2015).  [DOI: 10.1021/cs5015145External link] [CCEI]
567.Xie, J.; Yao, X. H.; Cheng, Q. M.; Madden, I. P.; Dornath, P.; Chang, C.-C.; Fan, W.; and Wang, D. W.  Three Dimensionally Ordered Mesoporous Carbon as a Stable, High-Performance Li-O2 Battery Cathode  Angew. Chem. Int. Ed., 54, 4299-4303 (2015).  [DOI: 10.1002/anie.201410786External link] [CCEI]
568.Xiong, K.; Yu, W.; Vlachos, D. G.; and Chen, J. G.  Reaction Pathways of Biomass-Derived Oxygenates over Metals and Carbides: From Model Surfaces to Supported Catalysts  ChemCatChem, 7, 1402-1421 (2015).  [DOI: 10.1002/cctc.201403067External link] [CCEI]
569.Xiong, R. C.; Miller, J.; Leon, M.; Nikolakis, V.; and Sandler, S. I.  Evaluation of COSMO-SAC method for the prediction of the alcohol-water partition coefficients of the compounds encountered in aqueous phase fructose dehydration  Chem. Eng. Sci., 126, 169-176 (2015).  [DOI: 10.1016/j.ces.2014.12.014External link] [CCEI]
570.Yang, L.; Tsilomelekis, G.; Caratzoulas, S.; and Vlachos, D. G.  Mechanism of Brønsted Acid-Catalyzed Glucose Dehydration  ChemSusChem, 8, 1334-1341 (2015).  [DOI: 10.1002/cssc.201403264External link] [CCEI]
571.Yu, W. T.; and Chen, J. G.  Reaction pathways of model compounds of biomass-derived oxygenates on Fe/Ni bimetallic surfaces  Surf. Sci., 640, 159-164 (2015).  [DOI: 10.1016/j.susc.2015.01.009External link] [CCEI]
572.Boaz, Nicholas C.; Bell, Seth R.; and Groves, John T  Ferryl Protonation in Oxoiron(IV) Porphyrins and its Role in Oxygen Transfer  J Am Chem Soc, 137, 2875-2885 (2015).  [DOI: 10.1021/ja508759tExternal link] [CCHF]
573.Fu, Ross; O'Reilly, Matthew E.; Nielsen, Robert J; Goddard, III, William A. ; and Gunnoe, T. Brent  Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization  Chem. Eur. J., 21, 1286-1293 (2015).  [DOI: 10.1002/chem.201405460External link] [CCHF]
574.Gustafson, Samantha J.; Fuller, III, Jack T.; Devarajan, Deepa; Snyder, Justin; Periana, Roy A.; Hashiguchi, Brian G; Konnick, Michael M.; and Ess, Daniel H.  Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C—H Functionalization  Organometallics, , (2015).  [DOI: 10.1021/acs.organomet.5b00849External link] [CCHF]
575.Huang, Xiongyi; Liu, Wei; Hooker, Jacob M.; and Groves, John T  Targeted Fluorination with the Fluoride Ion by Manganese-Catalyzed Decarboxylation  Angew. Chem. Int. Ed., 54, 5241-5245 (2015).  [DOI: 10.1002/anie.201500399External link] [CCHF]
576.Kalman, Steven E.; Munz, Dominik; Fortman, George C.; Boaz, Nicholas C.; Groves, John T; and Gunnoe, T. Brent  Partial oxidation of light alkanes by periodate and chloride salts  Dalton Trans., 44, 5294-5298 (2015).  [DOI: 10.1039/c5dt00558bExternal link] [CCHF]
577.Liu, Wei; and Groves, John T  Manganese Catalyzed C—H Halogenation  Acc. Chem. Res., 48, 1727-1735 (2015).  [DOI: 10.1021/acs.accounts.5b00062External link] [CCHF]
578.Manas, Michael G.; Campos, Jésus; Sharninghausen, Liam S.; Lin, Elisa; and Crabtree, Robert H.  Selective catalytic oxidation of sugar alcohols to lactic acid  Green Chem, 17, 594-600 (2015).  [DOI: 10.1039/c4gc01694gExternal link] [CCHF]
579.Munz, Dominik; Webster-Gardiner, Michael S.; Fu, Ross; Strassner, Thomas; Goddard, III, William A. ; and Gunnoe, T. Brent  Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents  ACS Catal., 5, 769-775 (2015).  [DOI: 10.1021/cs501620fExternal link] [CCHF]
580.Sheehan, Stafford W.; Thomsen, Julianne M.; Hintermair, Ulrich; Crabtree, R. H.; Brudvig, Gary W.; and Schmuttenmaer, Charles A.  A molecular catalyst for water oxidation that binds to metal oxide surfaces  Nature Communications, 6, 6469 (2015).  [DOI: 10.1038/ncomms7469External link] [CCHF]
581.Vaughan, Benjamin A.; Webster-Gardiner, Michael S.; Cundari, Thomas R; and Gunnoe, T. Brent  A rhodium catalyst for single-step styrene production from benzene and ethylene  Science, 348, 421-424 (2015).  [DOI: 10.1126/science.aaa2260External link] [CCHF]
582.Webster-Gardiner, Michael S.; Fu, Ross; Fortman, George C.; Nielsen, Robert J; Gunnoe, T. Brent; and Goddard, III, William A.  Arene C– H activation using Rh(i) catalysts supported by bidentate nitrogen chelates  Catal. Sci. Technol., 5, 96-100 (2015).  [DOI: 10.1039/c4cy00972jExternal link] [CCHF]
583.Huang, Shenyan; Gao, Yanfei; An, Ke; Zheng, Lili; Teng, Zhenke; and Wu, Wei  Deformation mechanisms in a precipitation-strengthened ferritic super alloy revealed by in situ neutron diffraction studies at elevated temperatures  Acta Mater., 83, 137-148 (2015).  [DOI: 10.1016/j.actamat.2014.09.053External link] [CDP]
584.Osetsky, Yury; Calder, A. F. ; and Stoller, R E  How do energetic ions damage metallic surfaces?  Curr. Opin. Solid State Mater.Sci., 19, 277-286 (2015).  [DOI: 10.1016/j.cossms.2014.12.001External link] [CDP]
585.Osetsky, Yury; Terentyev, D.; Anento, N.; and Serra, A.  The role of nickel in radiation damage of ferritic alloys  Acta Materialia, 84, 368-374 (2015).  [DOI: 10.1016/j.actamat.2014.10.060External link] [CDP]
586.Stocks, G. Malcolm; Nicholson, D. M.; Gonis, A.; and Daene , M.  Solving the self-interaction problem in Kohn–Sham density functional theory: Application to atoms  J. Phys. Chem. Solids, 79, 55-65 (2015).  [DOI: 10.1016/j.jpcs.2014.09.013External link] [CDP]
587.Stoller, R E; Xu, Haixuan; Osetsky, Yury; and Béland, Laurent Karim  Slow relaxation of cascade-induced defects in Fe  Physical Review B, 91, 054108 (2015).  [DOI: 10.1103/PhysRevB.91.054108External link] [CDP]
588.Akselrod, Gleb M.; Ming, Tian; Argyropoulos, Christos; Hoang, Thang B.; Lin, Yuxuan; Ling, Xi; Smith, David R.; Kong, Jing; and Mikkelsen, Maiken H.  Leveraging nanocavity harmonics for control of optical processes in 2D semiconductors  Nano Lett., 15, 3578–3584 (2015).  [DOI: 10.1021/acs.nanolett.5b01062External link] [CE]
589.Brandt, Riley E.; Kurchin, Rachel C.; Hoye, Robert L. Z.; Poindexter, Jeremy R.; Wilson, Mark W. B.; Sulekar, Soumitra; Lenahan, Frances; Yen, Patricia X. T.; Stevanovic, Vladan; Nino, Juan C.; Bawendi, Moungi G.; and Buonassisi, Tonio  Investigation of Bismuth Triiodide (BiI3) for Photovoltaic Applications  J. Phys. Chem. Lett., 6, 4297-4302 (2015).  [DOI: 10.1021/acs.jpclett.5b02022External link] [CE]
590.Campbell, M. G.; Sheberla, D.; Liu, S.; Swager, Timothy M.; and Dinca, Mircea  Cu3(hexaiminotriphenylene)2: An Electrically Conductive 2D Metal–Organic Framework for Chemiresistive Sensing  Angewandte Chemie International, 54, Issue 14, 4349–4352 (2015).  [DOI: 10.1002/anie.201411854External link] [CE]
591.Campbell, Michael G.; Liu, Sophie F.; Swager, Timothy M.; and Dinca, Mircea  Chemiresistive Sensor Arrays from Conductive 2D Metal–Organic Frameworks  J. Am. Chem. Soc., 137, 13780-13783 (2015).  [DOI: 10.1021/jacs.5b09600External link] [CE]
592.Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stephanie; Aspuru-Guzik, Alan; and Kleinekathöfer, Ulrich  Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins  J. Phys. Chem. B, 119, 9995-10004 (2015).  [DOI: 10.1021/acs.jpcb.5b03654External link] [CE]
593.Chang, Wendi; Akselrod, Gleb M.; and Bulovic, Vladimir  Solid-State Solvation and Enhanced Exciton Diffusion in Doped Organic Thin Films under Mechanical Pressure  ACS Nano, 9, 4412-4418 (2015).  [DOI: 10.1021/acsnano.5b00938External link] [CE]
594.Gan, Xuetao ; Yao, Xinwen; Shiue, Ren-Jye; Hatami, Fariba; and Englund, Dirk  Photonic crystal cavity-assisted upconversion infrared photodetector  Optics Express, 23, Issue 10, pp. 12998-13004 (2015) •doi: 10.1364/OE.23.012998, pp. 12998-13004 (2015).  [DOI: 10.1364/OE.23.012998External link] [CE]
595.Gao, Yuanda; Shiue, Ren-Jye; Gan, Xuetao; Li, Luozhou; Peng, Cheng; Meric, Inanc; Wang, Lei; Szep, Attila; Walker Jr., Dennis; Hone, James; and Englund, Dirk  High-Speed Electro-Optic Modulator Integrated with GrapheneBoron Nitride Heterostructure and Photonic Crystal Nanocavity  Nano Lett., 15, n/a (2015).  [DOI: 10.1021/nl504860zExternal link] [CE]
596.Gelbwaser-Klimovsky, David; and Aspuru-Guzik, Alan  Strongly Coupled Quantum Heat Machines  J. Phys. Chem. Lett., 6, 3477-3482 (2015).  [DOI: 10.1021/acs.jpclett.5b01404External link] [CE]
597.Hwang, Gyu Weon; Kim, Donghun; Cordero, Jose M.; Wilson, Mark W. B.; Chuang, Chia-Hao M.; Grossman, Jeffrey C.; and Bawendi, Moungi G.  Identifying and Eliminating Emissive Sub-bandgap States in Thin Films of PbS Nanocrystals  Adv. Mater., Volume 27(30), 4481–4486 (2015).  [DOI: 10.1002/adma.201501156External link] [CE]
598.Jensen, Russell A.; Coropceanu, Igor ; Chen, Yue; and Bawendi, Moungi G.  Thermal Recovery of Colloidal Quantum Dot Ensembles Following Photoinduced Dimming  J. Phys. Chem. Lett., 6, 2933-2937 (2015).  [DOI: 10.1021/acs.jpclett.5b00989External link] [CE]
599.Kreisbeck, Christoph; Kramer, Tobias; and Aspuru-Guzik, Alan  Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes  J. Chem. Theory Comput., 10, 4045-4054 (2015).  [DOI: 10.1021/ct500629sExternal link] [CE]
600.Lee, Elizabeth M. Y.; and Tisdale, William A.  Determination of Exciton Diffusion Length by Transient Photoluminescence Quenching and Its Application to Quantum Dot Films  J. Phys. Chem. C, 119, 9005-9015 (2015).  [DOI: 10.1021/jp512634cExternal link] [CE]
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