TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites (Unknown)
- New search for: Bai, Peng
- New search for: Tsapatsis, Michael
- New search for: Siepmann, J. Ilja
- New search for: Bai, Peng
- New search for: Tsapatsis, Michael
- New search for: Siepmann, J. Ilja
In:
The Journal
of Physical Chemistry C
;
117
, 46
;
24375-24387
;
2013
- Article (Journal) / Electronic Resource
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Title:TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
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Additional title:J. Phys. Chem. C
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Contributors:
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Published in:The Journal of Physical Chemistry C ; 117, 46 ; 24375-24387
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Publisher:
- New search for: American Chemical Society
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Publication date:2013-11-21
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 117, Issue 46
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 24085
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Revealing the Dynamics of Charge Carriers in Polymer:Fullerene Blends Using Photoinduced Time-Resolved Microwave ConductivitySavenije, Tom J. / Ferguson, Andrew J. / Kopidakis, Nikos / Rumbles, Garry et al. | 2013
- 24104
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Synthesis, Characterization, and Thermochemical Redox Performance of Hf4+, Zr4+, and Sc3+ Doped Ceria for Splitting CO2Scheffe, Jonathan R. / Jacot, Roger / Patzke, Greta R. / Steinfeld, Aldo et al. | 2013
- 24115
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Doping Effect on Magnetism and Transport Property of Heterojunction between Carbon and Boron Nitride NanotubesNguyen, Huy Duy / Ono, Tomoya et al. | 2013
- 24121
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Synthesis of Porous NiO-Wrapped Graphene Nanosheets and Their Improved Lithium Storage PropertiesXie, Dong / Su, Qingmei / Yuan, Weiwei / Dong, Zimin / Zhang, Jun / Du, Gaohui et al. | 2013
- 24129
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Analytical Model of CeO2 Oxidation and ReductionBulfin, B. / Lowe, A. J. / Keogh, K. A. / Murphy, B. E. / Lübben, O. / Krasnikov, S. A. / Shvets, I. V. et al. | 2013
- 24138
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TiO2 Conduction Band Modulation with In2O3 Recombination Barrier Layers in Solid-State Dye-Sensitized Solar CellsBrennan, Thomas P. / Tanskanen, Jukka T. / Roelofs, Katherine E. / To, John W. F. / Nguyen, William H. / Bakke, Jonathan R. / Ding, I-Kang / Hardin, Brian E. / Sellinger, Alan / McGehee, Michael D. et al. | 2013
- 24150
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Tripartite Layered Photoanode from Hierarchical Anatase TiO2 Urchin-Like Spheres and P25: A Candidate for Enhanced Efficiency Dye Sensitized Solar CellsCheng, Pengfei / Du, Sisi / Cai, Yaxin / Liu, Fengmin / Sun, Peng / Zheng, Jie / Lu, Geyu et al. | 2013
- 24157
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Synproportionation Reaction for the Fabrication of Sn2+ Self-Doped SnO2‑x Nanocrystals with Tunable Band Structure and Highly Efficient Visible Light Photocatalytic ActivityFan, Cong-Min / Peng, Yin / Zhu, Qing / Lin, Ling / Wang, Rui-Xia / Xu, An-Wu et al. | 2013
- 24167
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Electrocatalytic Activity of BN Codoped Graphene Oxide Derived from Carbon DioxideByeon, Ayeong / Lee, Jae W. et al. | 2013
- 24174
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K3Fe(CN)6: Pressure-Induced Polymerization and Enhanced ConductivityLi, Kuo / Zheng, Haiyan / Ivanov, Ilia N. / Guthrie, Malcolm / Xiao, Yuming / Yang, Wenge / Tulk, Chris A. / Zhao, Yusheng / Mao, Ho-kwang et al. | 2013
- 24181
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An Improved Understanding of Li+ Hopping Pathways and Rates in Li3Fe2(PO4)3 Using Selective Inversion 6Li NMR SpectroscopySmiley, Danielle L. / Davis, Linda J. M. / Goward, Gillian R. et al. | 2013
- 24189
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Electron Hopping through TiO2 Powder: A Study by Photoluminescence SpectroscopyStevanovic, Ana / Yates, John T. et al. | 2013
- 24196
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Theory of the Charge Recombination Reaction at the Semiconductor–Adsorbate Interface in the Presence of DefectsMaggio, Emanuele / Troisi, Alessandro et al. | 2013
- 24206
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Conformations and Vibrational Assignments of the (Fluorosulfonyl)(trifluoromethanesulfonyl)imide Anion in Ionic LiquidsGiffin, Guinevere A. / Laszczynski, Nina / Jeong, Sangsik / Jeremias, Sebastian / Passerini, Stefano et al. | 2013
- 24213
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Electrochemical Reactivity with Lithium of Spinel-type ZnFe~2~-~yCr~yO~4 (0Teh, P.F. / Pramana, S.S. / Kim, C. / Chen, C.-M. / Chuang, C.-H. / Sharma, Y. / Cabana, J. / Madhavi, S. et al. | 2013
- 24213
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Electrochemical Reactivity with Lithium of Spinel-type ZnFe2–y Cr y O4 (0 ≤ y ≤ 2)Teh, Pei Fen / Pramana, Stevin S. / Kim, Chunjoong / Chen, Chieh-Ming / Chuang, Cheng-Hao / Sharma, Yogesh / Cabana, Jordi / Madhavi, Srinivasan et al. | 2013
- 24224
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Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion BatteriesLeung, Kevin / Tenney, Craig M. et al. | 2013
- 24236
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In Situ TEM Observation of Local Phase Transformation in a Rechargeable LiMn2O4 Nanowire BatteryLee, Soyeon / Oshima, Yoshifumi / Hosono, Eiji / Zhou, Haoshen / Kim, Kyungsu / Chang, Hansen M. / Kanno, Ryoji / Takayanagi, Kunio et al. | 2013
- 24242
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Bismuth-Induced Integration of Solar Energy Conversion with Synergistic Low-Temperature Catalysis in Ce~1~-~xBi~xO~2~-~ ~d~e~l~t~a~ NanorodsJiang, D. / Wang, W. / Gao, E. / Zhang, L. / Sun, S. et al. | 2013
- 24242
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Bismuth-Induced Integration of Solar Energy Conversion with Synergistic Low-Temperature Catalysis in Ce1–x Bi x O2−δ NanorodsJiang, Dong / Wang, Wenzhong / Gao, Erping / Zhang, Ling / Sun, Songmei et al. | 2013
- 24250
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Watching Photoactivation in a Ru(II) Chromophore–Catalyst Assembly on TiO2 by Ultrafast SpectroscopyWang, Li / Ashford, Dennis L. / Thompson, David W. / Meyer, Thomas J. / Papanikolas, John M. et al. | 2013
- 24259
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Role of Ion Mobility in Molecular Sieving of CO2 over N2 with Zeolite NaKAMace, Amber / Hedin, Niklas / Laaksonen, Aatto et al. | 2013
- 24268
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Enhanced Electrical Stability of LP-MOCVD-Deposited ZnO:B Layers by Means of Plasma Etching TreatmentAddonizio, Maria Luisa / Antonaia, Alessandro et al. | 2013
- 24277
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Single Molecular Bridging of Au Nanogap Using Aryl Halide MoleculesKomoto, Yuki / Fujii, Shintaro / Hara, Kenji / Kiguchi, Manabu et al. | 2013
- 24283
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Activation and Stabilization of Nitrogen-Doped Carbon Nanotubes as Electrocatalysts in the Oxygen Reduction Reaction at Strongly Alkaline ConditionsZhao, Anqi / Masa, Justus / Schuhmann, Wolfgang / Xia, Wei et al. | 2013
- 24292
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First-Principles-Based Force Field for the Interaction of Proteins with Au(100)(5 × 1): An Extension of GolP-CHARMMWright, Louise B. / Rodger, P. Mark / Walsh, Tiffany R. / Corni, Stefano et al. | 2013
- 24292
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First-Principles-Based Force Field for the Interaction of Proteins with Au(100)(5 x 1): An Extension of GoIP-CHARMMWright, L.B. / Rodger, P.M. / Walsh, T.R. / Comi, S. et al. | 2013
- 24307
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Formation of Mixed Monolayers from 11-Mercaptoundecanoic Acid and Octanethiol on Au(111) Single Crystal Electrode under Electrochemical ControlGonzález-Granados, Zoilo / Sánchez-Obrero, Guadalupe / Madueño, Rafael / Sevilla, José M. / Blázquez, Manuel / Pineda, Teresa et al. | 2013
- 24317
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Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory StudyHensley, Alyssa J. R. / Zhang, Renqin / Wang, Yong / McEwen, Jean-Sabin et al. | 2013
- 24329
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Dissociative Binding of Carboxylic Acid Ligand on Nanoceria Surface in Aqueous Solution: A Joint In Situ Spectroscopic Characterization and First-Principles StudyLu, Zhou / Karakoti, Ajay / Velarde, Luis / Wang, Weina / Yang, Ping / Thevuthasan, Suntharampillai / Wang, Hong-fei et al. | 2013
- 24339
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Mixed Termination of Hematite (α-Fe2O3)(0001) SurfaceKiejna, Adam / Pabisiak, Tomasz et al. | 2013
- 24339
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Mixed Termination of Hematite ( alpha -Fe~2O~3)(0001) SurfaceKiejna, A. / Pabisiak, T. et al. | 2013
- 24345
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Periodic Hybrid DFT Approach (Including Dispersion) to MgCl2‑Supported Ziegler–Natta Catalysts. 2. Model Electron Donor Adsorption on MgCl2 Crystal SurfacesCapone, Fabio / Rongo, Luca / D’Amore, Maddalena / Budzelaar, Peter H. M. / Busico, Vincenzo et al. | 2013
- 24354
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Fabrication of Superhydrophobic and Oleophobic Surfaces with Overhang Structure by Reverse Nanoimprint LithographyChoi, Hak-Jong / Choo, Soyoung / Shin, Ju-Hyeon / Kim, Kang-In / Lee, Heon et al. | 2013
- 24360
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Larger Effect of Sintering Temperature Than Particle Size on the Photocatalytic Activity of Anatase TiO2Li, Zhen / Liu, Run / Xu, Yiming et al. | 2013
- 24368
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Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field SimulationWen, Yushi / Xue, Xianggui / Zhou, Xiaoqing / Guo, Feng / Long, Xinping / Zhou, Yang / Li, Hongzhen / Zhang, Chaoyang et al. | 2013
- 24375
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TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica ZeolitesBai, Peng / Tsapatsis, Michael / Siepmann, J. Ilja et al. | 2013
- 24388
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Atomic-Scale Processes at the Fluorite–Water Interface Visualized by Frequency Modulation Atomic Force MicroscopyKobayashi, Naritaka / Itakura, Shirou / Asakawa, Hitoshi / Fukuma, Takeshi et al. | 2013
- 24397
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Role of WO3 in the Hg Oxidation across the V2O5–WO3–TiO2 SCR Catalyst: A DFT StudySuarez Negreira, Ana / Wilcox, Jennifer et al. | 2013
- 24407
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H2, N2, and CH4 Gas Adsorption in Zeolitic Imidazolate Framework-95 and -100: Ab Initio Based Grand Canonical Monte Carlo SimulationsPrakash, Muthuramalingam / Sakhavand, Navid / Shahsavari, Rouzbeh et al. | 2013
- 24417
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Solution Combustion Synthesis of Nano-Crystalline Metallic Materials: Mechanistic StudiesManukyan, Khachatur V. / Cross, Allison / Roslyakov, Sergey / Rouvimov, Sergei / Rogachev, Alexander S. / Wolf, Eduardo E. / Mukasyan, Alexander S. et al. | 2013
- 24428
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Naphthalene-Based Microporous Polyimides: Adsorption Behavior of CO2 and Toxic Organic Vapors and Their Separation from Other GasesLi, Guiyang / Wang, Zhonggang et al. | 2013
- 24438
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Insights into the Electrooxidation of Formic Acid on Pt and Pd Shells on Au Core Surfaces via SERS at Dendritic Au Rod ElectrodesAhn, Miri / Kim, Jongwon et al. | 2013
- 24446
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Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic ModelsFischer, Michael / Bell, Robert G. et al. | 2013
- 24455
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Stabilities and Reconstructions of PbTe Crystal Surfaces from Density-Functional TheoryDeringer, Volker L. / Dronskowski, Richard et al. | 2013
- 24462
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Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule ConductanceNegre, Christian F. A. / Milot, Rebecca L. / Martini, Lauren A. / Ding, Wendu / Crabtree, Robert H. / Schmuttenmaer, Charles A. / Batista, Victor S. et al. | 2013
- 24471
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Nanostructure-Related Magnetic Properties of Various Mesoporous Cobalt Oxide and Cobalt Ferrite Spinel PhasesHaffer, Stefanie / Walther, Till / Köferstein, Roberto / Ebbinghaus, Stefan G. / Tiemann, Michael et al. | 2013
- 24479
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Monoclinic–Tetragonal Heterostructured BiVO4 by Yttrium Doping with Improved Photocatalytic ActivityUsai, Sara / Obregón, Sergio / Becerro, Ana Isabel / Colón, Gerardo et al. | 2013
- 24485
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Aberration-Corrected STEM Analysis of a Cubic Cd Array Encapsulated in Zeolite AMayoral, Alvaro / Readman, Jennifer E. / Anderson, Paul A. et al. | 2013
- 24490
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Motion with Memory of a Self-Propelled ObjectNakata, Satoshi / Hata, Misato / Ikura, Yumihiko S. / Heisler, Eric / Awazu, Akinori / Kitahata, Hiroyuki / Nishimori, Hiraku et al. | 2013
- 24496
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Insights into the Role of Surface Distortion in Promoting the Separation and Transfer of Photogenerated Carriers in Anatase TiO2Ma, Xiangchao / Dai, Ying / Guo, Meng / Huang, Baibiao et al. | 2013
- 24503
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Adsorption of Argon on MFI Nanosheets: Experiments and SimulationsSchnell, Sondre K. / Wu, Leilei / Koekkoek, Arjan J. J. / Kjelstrup, Signe / Hensen, Emiel J. M. / Vlugt, Thijs J. H. et al. | 2013
- 24511
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Conformational Dynamics of Surfactant in a Mesolamellar Composite Studied by Local Field NMR SpectroscopyKharkov, Boris B. / Dvinskikh, Sergey V. et al. | 2013
- 24518
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Unusual Pressure Effect on the Shear Modulus in MgAl2O4 SpinelZou, Yongtao / Gréaux, Steeve / Irifune, Tetsuo / Li, Baosheng / Higo, Yuji et al. | 2013
- 24527
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Preparation and Investigation of Quantum-Dot-Loaded Hollow Polymer MicrospheresHanley, C. A. / McCarthy, J. E. / Purcell-Milton, F. / Gerard, V. / McCloskey, D. / Donegan, J. / Rakovich, Y. P. / Gun’ko, Y. K. et al. | 2013
- 24527
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Preperation and Investigation of Quantum-Dot-Loaded Hollow Polymer MicrospheresHanley, C. A. et al. | 2013
- 24537
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Plasmonic Resonance Tunability and Surface-Enhanced Raman Scattering Gain of Metallic Nanoparticles Embedded in a Liquid Crystal CellWang, Huan / Vial, Alexandre et al. | 2013
- 24543
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Plasmon–Exciton Interactions in Hybrid Structures of Au Nanohemispheres and CdS Nanowires for Improved Photoconductive DevicesMaaroof, Abbas I. / Lee, Hyungwoo / Heo, Kwang / Park, June / Cho, Duckhyung / Lee, Byung Yang / Seong, Maeng-Je / Hong, Seunghun et al. | 2013
- 24549
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Comparison on Photoluminescence and Magnetism between Two Kinds of Undoped ZnO NanorodsXu, Xiaoyong / Xu, Chunxiang / Lin, Yi / Li, Jitao / Hu, Jingguo et al. | 2013
- 24554
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Synthesis of Phosphorus Included Multiwalled Carbon Nanotubes by Pyrolysis of SucroseKucukayan-Dogu, Gokce / Sen, H. Sener / Yurdakul, Hilmi / Turan, Servet / Gulseren, Oguz / Bengu, Erman et al. | 2013
- 24561
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Morphology and Surface Analysis of Pure and Doped Cuboidal Ceria NanoparticlesBhatta, Umananda M. / Reid, David / Sakthivel, Tamilselvan / Sayle, Thi X. T. / Sayle, Dean / Molinari, Marco / Parker, Stephen C. / Ross, Ian M. / Seal, Sudipta / Möbus, Günter et al. | 2013
- 24570
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Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force MicroscopyZhang, Kang / Marzari, Nicola / Zhang, Qing et al. | 2013
- 24579
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Atomic Layer Deposition of BiFeO~3 Thin Films Using beta -Diketonates and H~2OZhang, F. / Sun, G. / Zhao, W. / Wang, L. / Zheng, L. / Liu, S. / Liu, B. / Dong, L. / Liu, X. / Yan, G. et al. | 2013
- 24579
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Atomic Layer Deposition of BiFeO3 Thin Films Using β‑Diketonates and H2OZhang, Feng / Sun, Guosheng / Zhao, Wanshun / Wang, Lei / Zheng, Liu / Liu, Shengbei / Liu, Bin / Dong, Lin / Liu, Xingfang / Yan, Guoguo et al. | 2013
- 24586
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Electronic and Optical Properties of Vertex-Sharing Homo- and Hetero-Biicosahedral Gold ClustersIwasa, Takeshi / Nobusada, Katsuyuki / Nakajima, Atsushi et al. | 2013
- 24592
-
Blinking Behavior of CdSe/CdS Quantum Dots Controlled by Alkylthiols as Surface Trap ModifiersZhang, Aidi / Dong, Chaoqing / Liu, Heng / Ren, Jicun et al. | 2013
- 24601
-
Novel Heterojunction Bi2O3/SrFe12O19 Magnetic Photocatalyst with Highly Enhanced Photocatalytic ActivityXie, Taiping / Liu, Chenglun / Xu, Longjun / Yang, Jun / Zhou, Wei et al. | 2013
- 24611
-
Fabrication of Diverse Cu2O Nanoframes through Face-Selective EtchingTsai, Ya-Huei / Chiu, Chun-Ya / Huang, Michael H. et al. | 2013
- 24618
-
Designing Aromatic SuperatomsSun, Wei-Ming / Li, Ying / Wu, Di / Li, Zhi-Ru et al. | 2013
- 24625
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Assembling of Silicon Nanoflowers with Significantly Enhanced Second Harmonic Generation Using Silicon Nanospheres Fabricated by Femtosecond Laser AblationLi, Chang-Qing / Zhang, Cheng-Yun / Huang, Zao-Shan / Li, Xian-Feng / Dai, Qiao-Feng / Lan, Sheng / Tie, Shao-Long et al. | 2013
- 24632
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Self-Assembled, Stabilizer-Free ZnS Nanodot Films Using Spray-Based ApproachesFu, Yanpeng / Sáez-Araoz, Rodrigo / Koehler, Tristan / Krueger, Martin / Abou-Ras, Daniel / Steigert, Alexander / Lauermann, Iver / Bloeck, Ulrike / Lux-Steiner, Martha Ch. / Fischer, Christian-H. et al. | 2013
- 24640
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Crystal-Plane-Dependent Etching of Cuprous Oxide Nanoparticles of Varied Shapes and Their Application in Visible Light PhotocatalysisPal, Jaya / Ganguly, Mainak / Mondal, Chanchal / Roy, Anindita / Negishi, Yuichi / Pal, Tarasankar et al. | 2013
- 24654
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Architecturing Nanospace via Thermal Rearrangement for Highly Efficient Gas SeparationsThornton, Aaron W. / Doherty, Cara M. / Falcaro, Paolo / Buso, Dario / Amenitsch, Heinz / Han, Sang Hoon / Lee, Young Moo / Hill, Anita J. et al. | 2013
- 24662
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Correction to “Force Field for Molecular Dynamics Computations in Flexible ZIF‑8 Framework”Zheng, Bin / Sant, Marco / Demontis, Pierfranco / Suffritti, Giuseppe B. et al. | 2013