Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code (English)
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In:
The journal of physical chemistry <Washington, DC> / C
;
113
, 32
; 14507-14511
;
2009
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ISSN:
- Article (Journal) / Print
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Title:Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 Code
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Contributors:
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Published in:The journal of physical chemistry <Washington, DC> / C ; 113, 32 ; 14507-14511
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Publisher:
- New search for: Soc.
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Place of publication:Washington, DC
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Publication date:2009
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Table of contents – Volume 113, Issue 32
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.
- 14067
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Time-Domain Ab Initio Study of Nonradiative Decay in a Narrow Graphene RibbonHabenicht, Bradley F. / Prezhdo, Oleg V. et al. | 2009
- 14071
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Direct Electrochemical Reduction of Single-Layer Graphene Oxide and Subsequent Functionalization with Glucose OxidaseWang, Zhijuan / Zhou, Xiaozhu / Zhang, Juan / Boey, Freddy / Zhang, Hua et al. | 2009
- 14076
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Size Determination of Gold Clusters by Polyacrylamide Gel Electrophoresis in a Large Cluster RegionKimura, Keisaku / Sugimoto, Nobuyuki / Sato, Seiichi / Yao, Hiroshi / Negishi, Yuichi / Tsukuda, Tatsuya et al. | 2009
- 14083
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Photophysical and Photocatalytic Properties of Core-Ring Structured NiCo2O4 NanoplateletsCui, Bai / Lin, Hong / Liu, Yi-zhu / Li, Jian-bao / Sun, Peng / Zhao, Xiao-chong / Liu, Chuan-jie et al. | 2009
- 14088
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Effect of the Alumina Shell on the Melting Temperature Depression for Aluminum NanoparticlesLevitas, Valery I. / Pantoya, Michelle L. / Chauhan, Garima / Rivero, Iris et al. | 2009
- 14097
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Deposition of Air-Stable Zinc Nanoparticles on Glass Slides by the Solvent-Assisted Deposition in Plasma (SADIP) MethodIrzh, Alexander / Genish, Isaschar / Chen, Leon / Ling, Yong-Chien / Klein, Lior / Gedanken, Aharon et al. | 2009
- 14102
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Charging Nanowalls: Adjusting the Carbon Nanotube Isoelectric Point via Surface FunctionalizationMcPhail, Martin R. / Sells, Jacob A. / He, Zhen / Chusuei, Charles C. et al. | 2009
- 14110
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Pneumatic Atomization of Liquid Water and Characterization of Submicrometer-Sized Droplets by Fourier Transform Infrared SpectroscopyMatsuoka, Hideto / Sekiguchi, Shinji / Yagi, Naoto / Inoue, Katsuaki / Ohta, Noboru / Suzuki, Toshinori et al. | 2009
- 14114
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Magnetic Property and Spatial Occupation of Co Dopants in Zn0.98Co0.02O NanowiresYao, Tao / Yan, Wensheng / Sun, Zhihu / Pan, Zhiyun / Xie, Yi / Jiang, Yong / Ye, Jian / Hu, Fengchun / Wei, Shiqiang et al. | 2009
- 14119
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One-Dimensional CdS/ alpha -Fe~2O~3 and CdS/Fe~3O~4 Heterostructures: Epitaxial and Nonepitaxial Growth and Photocatalytic ActivityWang, L. / Wei, H. / Fan, Y. / Gu, X. / Zhan, J. et al. | 2009
- 14119
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One-Dimensional CdS/α-Fe2O3 and CdS/Fe3O4 Heterostructures: Epitaxial and Nonepitaxial Growth and Photocatalytic ActivityWang, Le / Wei, Hongwei / Fan, Yingju / Gu, Xin / Zhan, Jinhua et al. | 2009
- 14126
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Nonhydrolytic Synthesis and Electronic Structure of Ligand-Capped CeO~2~-~ ~d~e~l~t~a~ and CeOCl NanocrystalsDepner, S.W. / Kort, K.R. / Jaye, C. / Fischer, D.A. / Banerjee, S. et al. | 2009
- 14126
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Nonhydrolytic Synthesis and Electronic Structure of Ligand-Capped CeO2−δ and CeOCl NanocrystalsDepner, Sean W. / Kort, Kenneth R. / Jaye, Cherno / Fischer, Daniel A. / Banerjee, Sarbajit et al. | 2009
- 14135
-
Synthesis and Structure Characterization of Ternary Zn2GeO4 Nanowires by Chemical Vapor TransportYan, Chaoyi / Lee, Pooi See et al. | 2009
- 14140
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Syntheses, Characterizations, and Applications in Lithium Ion Batteries of Hierarchical SnO NanocrystalsNing, Jiajia / Jiang, Tao / Men, Kangkang / Dai, Quanqin / Li, Dongmei / Wei, Yingjin / Liu, Bingbing / Chen, Gang / Zou, Bo / Zou, Guangtian et al. | 2009
- 14145
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Facile Synthesis of Highly Luminescent UV-Blue-Emitting ZnSe/ZnS Core/Shell Nanocrystals in Aqueous MediaFang, Zheng / Li, Yan / Zhang, Hua / Zhong, Xinhua / Zhu, Linyong et al. | 2009
- 14151
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Facile Preparation of F and N Codoped Pinecone-Like Titania Hollow Microparticles with Visible Light Photocatalytic ActivityDu, Xin / He, Junhui / Zhao, Yingqiang et al. | 2009
- 14159
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Synthesis of Submicrometer-Sized Cu2O Crystals with Morphological Evolution from Cubic to Hexapod Structures and Their Comparative Photocatalytic ActivityHo, Jin-Yi / Huang, Michael H. et al. | 2009
- 14165
-
Fabrication of Large-Area Self-Organizing Gold Nanostructures with Sub-10 nm Gaps on a Porous Al2O3 Template for Application as a SERS-SubstrateNielsen, Peter / Hassing, Søren / Albrektsen, Ole / Foghmoes, Søren / Morgen, Per et al. | 2009
- 14172
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Synthesis of sub-10 nm Cu2O Nanowires by Poly(vinyl pyrrolidone)-Assisted ElectrodepositionHong, Xun / Wang, Guanzhong / Zhu, Wei / Shen, Xiaoshuang / Wang, Ying et al. | 2009
- 14176
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Enhancement of Chemical Activity in Corrugated GrapheneBoukhvalov, Danil W. / Katsnelson, Mikhail I. et al. | 2009
- 14179
-
Ultralong Cadmium Chalcogenide Nanotubes from One-Dimensional Cadmium Hydroxide Nanowire Bundles by Soft Solution ChemistryShinde, Vaishali R. / Gujar, Tanaji P. / Noda, Takeshi / Fujita, Daisuke / Lokhande, Chandrakant D. / Joo, Oh-Shim et al. | 2009
- 14184
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Roles of Conformational Restrictions of a Bismalonate in the Interactions with a Carbon NanotubeYumura, Takashi / Kertesz, Miklos et al. | 2009
- 14195
-
Surface-Enhanced Raman Scattering of Silver@Nanoporous Copper Core−Shell Composites Synthesized by an In Situ Sacrificial Template ApproachChen, L. Y. / Zhang, L. / Fujita, T. / Chen, M. W. et al. | 2009
- 14200
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Electronic Structure of CdSe Nanoparticles Adsorbed on Au Electrodes by an Organic Linker: Fermi Level Pinning of the HOMOMarkus, T. Z. / Wu, M. / Wang, L. / Waldeck, D. H. / Oron, D. / Naaman, R. et al. | 2009
- 14207
-
Cohesive Energy: The Intrinsic Dominant of Thermal Stability and Structural Evolution in Sn from Size Scales of Bulk to DimerYang, C. C. / Li, S. et al. | 2009
- 14213
-
SnO2-Based Hierarchical Nanomicrostructures: Facile Synthesis and Their Applications in Gas Sensors and Lithium-Ion BatteriesJiang, Ling-Yan / Wu, Xing-Long / Guo, Yu-Guo / Wan, Li-Jun et al. | 2009
- 14213
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SiO~2-Based Hierarchical Nanomicrostructures: Facile Synthesis and Their Applications in Gas Sensors and Lithium-Ion BatteriesJiang, L.-Y. / Wu, X.-L. / Guo, Y.-G. / Wan, L.-J. et al. | 2009
- 14220
-
Superhydrophobic Titania Membranes of Different Adhesive Forces Fabricated by ElectrospinningTang, Hongzhe / Wang, Hang / He, Junhui et al. | 2009
- 14225
-
Ozone Adsorption on Graphene: Ab Initio Study and Experimental ValidationLee, Geunsik / Lee, Bongki / Kim, Jiyoung / Cho, Kyeongjae et al. | 2009
- 14230
-
Mechanism and Optimization of Metal Deposition onto Vertically Aligned Single-Walled Carbon Nanotube ArraysDuong, Hai M. / Ishikawa, Kei / Okawa, Jun / Ogura, Kazuaki / Einarsson, Erik / Shiomi, Junichiro / Maruyama, Shigeo et al. | 2009
- 14236
-
Role of Hydrogen Bonding in the pH-Dependent Aggregation of Colloidal Gold Particles Bearing Solution-Facing Carboxylic Acid GroupsPreston, Thomas C. / Nuruzzaman, Mohammad / Jones, Nathan D. / Mittler, Silvia et al. | 2009
- 14245
-
In-Situ Chloride-Generated Route to Different AlN Nanostructures on Si SubstrateYu, Leshu / Liu, Ning / He, Chengyu / Wu, Qiang / Hu, Zheng et al. | 2009
- 14245
-
In-Situ Chloride-Generated Route to Different AIN Nanostructures on Si SubstrateYu, L. / Liu, N. / He, C. / Wu, Q. / Hu, Z. et al. | 2009
- 14249
-
Characterization of Structural and Surface Properties of Nanocrystalline TiO2−CeO2 Mixed Oxides by XRD, XPS, TPR, and TPDWatanabe, Shingo / Ma, Xiaoliang / Song, Chunshan et al. | 2009
- 14258
-
Low Energy Ion Scattering Investigations of n-Butanol−Ice System in the Temperature Range of 110−150 KKumar, G. Naresh / Cyriac, Jobin / Bag, Soumabha / Pradeep, T. et al. | 2009
- 14264
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Efficient Photocatalytic Activity of PZT/TiO2 Heterojunction under Visible Light IrradiationHuang, Hanjie / Li, Danzhen / Lin, Qiang / Shao, Yu / Chen, Wei / Hu, Yin / Chen, Yibin / Fu, Xianzhi et al. | 2009
- 14270
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Partial Oxidation of Toluene in CH3COOH by H2O2 in the Presence of VO (acac)2 CatalystWang, Xueqin / Wu, Junping / Zhao, Mingwei / Lv, Yufen / Li, Guiying / Hu, Changwei et al. | 2009
- 14279
-
Electrodeposition and Photocatalytic Selectivity of ZnO/Methyl Blue Hybrid Thin FilmsLiu, Peng / Li, Weiying / Zhang, Jingbo et al. | 2009
- 14285
-
Generator/Collector Experiments with a Single Electrode: Introduction and Application to Exploring the Oxidation Mechanism of SerotoninHenstridge, Martin C. / Wildgoose, Gregory G. / Compton, Richard G. et al. | 2009
- 14290
-
Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and SimulationKuhn, Jelan / Castillo-Sanchez, Juan Manuel / Gascon, Jorge / Calero, Sofia / Dubbeldam, David / Vlugt, Thijs J. H. / Kapteijn, Freek / Gross, Joachim et al. | 2009
- 14302
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Electrocatalytic Activity and Stability of Nitrogen-Containing Carbon Nanotubes in the Oxygen Reduction ReactionKundu, Shankhamala / Nagaiah, Tharamani Chikka / Xia, Wei / Wang, Yuemin / Dommele, Stefan Van / Bitter, Johannes Hendrik / Santa, Monika / Grundmeier, Guido / Bron, Michael / Schuhmann, Wolfgang et al. | 2009
- 14311
-
Structural Properties of Norbornene Monolayers on Ge(100)Kim, Ah-young / Choi, Junghun / Kim, Do Hwan / Kim, Sehun et al. | 2009
- 14316
-
Metalloporphyrin−Dioxygen Interactions and the Effects of Neutral Axial LigandsSun, Yong / Hu, Xingbang / Li, Haoran / Jalbout, Abraham F. et al. | 2009
- 14324
-
Growth and Characterization of Barium Oxide Nanoclusters on YSZ(111)Nachimuthu, P. / Kim, Y. J. / Kuchibhatla, S. V. N. T. / Yu, Z. Q. / Jiang, W. / Engelhard, M. H. / Shutthanandan, V. / Szanyi, János / Thevuthasan, S. et al. | 2009
- 14329
-
Adsorption-Induced Surface Electronic Reconstruction of Pt and Pt−Sn Alloys during CO AdsorptionSumer, Aslihan / Aksoylu, A. Erhan et al. | 2009
- 14335
-
STM Investigation of Large π-Conjugated Oligomers and Tetrahydrofuran Codeposited on Cu(111) by Pulse InjectionPérez León, C. / Sürgers, C. / Mayor, M. / Marz, M. / Hoffmann, R. / Löhneysen, H. v. et al. | 2009
- 14341
-
Novel Insight in the CO Oxidation on RuO2(110) by in Situ Reflection−Absorption Infrared SpectroscopyFarkas, A. / Mellau, G. Ch. / Over, H. et al. | 2009
- 14356
-
STM Study of Surface Species Formed by Methanol Adsorption on Stoichiometric and Reduced ZnO(101̅0) SurfacesShao, Xiang / Fukui, Ken-ichi / Kondoh, Hiroshi / Shionoya, Mitsuhiko / Iwasawa, Yasuhiro et al. | 2009
- 14363
-
Adsorption of Chlorine on Cu(111): A Density-Functional Theory StudyPeljhan, Sebastijan / Kokalj, Anton et al. | 2009
- 14377
-
Insertion of a Cytochrome c Protein into a Complex Lipid Monolayer under an Electric FieldKim, Hwajeong / Degenaar, Patrick / Kim, Youngkyoo et al. | 2009
- 14381
-
Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the AdsorptionAli, Md. Ehesan / Sanyal, Biplab / Oppeneer, Peter M. et al. | 2009
- 14384
-
Water Structure at Air/Acetonitrile Aqueous Solution InterfacesRao, Yi / Turro, Nicholas J. / Eisenthal, Kenneth B. et al. | 2009
- 14390
-
Adenine− and Adenosine Monophosphate (AMP)−Gold Binding Interactions Studied by Surface-Enhanced Raman and Infrared SpectroscopiesKundu, J. / Neumann, O. / Janesko, B. G. / Zhang, D. / Lal, S. / Barhoumi, A. / Scuseria, G. E. / Halas, N. J. et al. | 2009
- 14398
-
Homeotropic Alignment of a Discotic Liquid Crystal Induced by a Sacrificial LayerPouzet, Eric / Cupere, Vinciane De / Heintz, Christophe / Andreasen, Jens W. / Breiby, Dag W. / Nielsen, Martin M. / Viville, Pascal / Lazzaroni, Roberto / Gbabode, Gabin / Geerts, Yves H. et al. | 2009
- 14407
-
A Low-Temperature Scanning Tunneling Microscope Investigation of a Nonplanar Dysprosium−Phthalocyanine Adsorption on Au(111)Zhang, Yan-Feng / Isshiki, Hironari / Katoh, Keiichi / Yoshida, Yusuke / Yamashita, Masahiro / Miyasaka, Hitoshi / Breedlove, Brian K. / Kajiwara, Takashi / Takaishi, Shinya / Komeda, Tadahiro et al. | 2009
- 14411
-
In Situ Characterization of CuFe2O4 and Cu/Fe3O4 Water−Gas Shift CatalystsEstrella, Michael / Barrio, Laura / Zhou, Gong / Wang, Xianqin / Wang, Qi / Wen, Wen / Hanson, Jonathan C. / Frenkel, Anatoly I. / Rodriguez, José A. et al. | 2009
- 14418
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Controlled Oxidation of Alkyl Monolayers Grafted onto Flat Si(111) in an Oxygen Plasma of Low Power DensityAureau, D. / Morscheidt, W. / Etcheberry, A. / Vigneron, J. / Ozanam, F. / Allongue, P. / Chazalviel, J.-N. et al. | 2009
- 14429
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Luminescent Properties of Eu-Doped Lanthanum Oxyfluoride Sol−Gel Thin FilmsArmelao, Lidia / Bottaro, Gregorio / Bovo, Laura / Maccato, Chiara / Pascolini, Michele / Sada, Cinzia / Soini, Evelyn / Tondello, Eugenio et al. | 2009
- 14435
-
Chelating the Surface of Zinc in Zinc Oxide Nanocrystals: Spectroscopic Characterization of ZnO Surface-Bound Eriochrome Black T and 8-HydroxyquinolineBohle, D. Scott / Spina, Carla J. et al. | 2009
- 14440
-
Synthesis of Flower-Like NiO and Effects of Morphology on Its Catalytic PropertiesZhao, Bin / Ke, Xiao-Kang / Bao, Jian-Hua / Wang, Chun-Ling / Dong, Lin / Chen, Yu-Wen / Chen, Hui-Lan et al. | 2009
- 14448
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Crystal Faces of Cu2O and Their Stabilities in Photocatalytic ReactionsZheng, Zhaoke / Huang, Baibiao / Wang, Zeyan / Guo, Meng / Qin, Xiaoyan / Zhang, Xiaoyang / Wang, Peng / Dai, Ying et al. | 2009
- 14454
-
Effect of Al/Si Substitutions and Silanol Nests on the Local Geometry of Si and A1 Framework Sites in Silicone-Rich Zeolites: A Combined High Resolution ^2^7Al and ^2^9Si NMR and Density Functional Theory/Molecular Mechanics StudyDedecek, J. / Sklenak, S. / Li, C. / Gao, F. / Brus, J. / Zhu, Q. / Tatsumi, T. et al. | 2009
- 14454
-
Effect of Al/Si Substitutions and Silanol Nests on the Local Geometry of Si and Al Framework Sites in Silicone-Rich Zeolites: A Combined High Resolution 27Al and 29Si NMR and Density Functional Theory/Molecular Mechanics StudyDědeček, Jiří / Sklenak, Stepan / Li, Chengbin / Gao, Fei / Brus, Jiří / Zhu, Qingjun / Tatsumi, Takashi et al. | 2009
- 14467
-
Single Wall Carbon Nanotube Response to Proton RadiationBoul, Peter J. / Turner, Kathryn / Li, Jing / Pulikkathara, Merlyn X. / Dwivedi, R. C. / Sosa, Edward D. / Lu, Yijiang / Kuznetsov, Oleksandr V. / Moloney, Padraig / Wilkins, R. et al. | 2009
- 14474
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Effect of Aromatic Coupling on Electronic Transport in Bimolecular JunctionsLin, Li-Li / Leng, Jian-Cai / Song, Xiu-Neng / Li, Zong-Liang / Luo, Yi / Wang, Chuan-Kui et al. | 2009
- 14478
-
Synthesis of High Quality n-type CdSe Nanobelts and Their Applications in NanodevicesLiu, Cui / Wu, Peicai / Sun, Tuo / Dai, Lun / Ye, Yu / Ma, Renmin / Qin, Guogang et al. | 2009
- 14482
-
Dioxapyrene-Based Organic Semiconductors for Organic Field Effect TransistorsShukla, Deepak / Welter, Thomas R. / Robello, Douglas R. / Giesen, David J. / Lenhard, Jerome R. / Ahearn, Wendy G. / Meyer, Dianne M. / Rajeswaran, Manju et al. | 2009
- 14487
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Effects of the Position of a Chemically or Size-Induced Planar Defect on the Optical Properties of Colloidal CrystalsMassé, Pascal / Vallée, Renaud A. L. / Dechézelles, Jean-François / Rosselgong, Julien / Cloutet, Eric / Cramail, Henri / Zhao, X. S. / Ravaine, Serge et al. | 2009
- 14493
-
Zinc Porphyrins Covalently Bound to the Side Walls of Single-Walled Carbon Nanotubes via Flexible Bonds: Photoinduced Electron Transfer in Polar SolventArai, Toru / Nobukuni, Shingo / Sandanayaka, Atula S. D. / Ito, Osamu et al. | 2009
- 14500
-
Photogeneration and Ultrafast Dynamics of Excitons and Charges in P3HT/PCBM BlendsPiris, Jorge / Dykstra, Tieneke E. / Bakulin, Artem A. / Loosdrecht, Paul H.M. van / Knulst, Walter / Trinh, M. Tuan / Schins, Juleon M. / Siebbeles, Laurens D.A. et al. | 2009
- 14507
-
Andradite−Uvarovite Solid Solutions. An ab Initio All-Electron Quantum Mechanical Simulation with the CRYSTAL06 CodeMeyer, A. / D’Arco, Ph. / Orlando, R. / Dovesi, R. et al. | 2009
- 14512
-
Hydriding and Dehydriding Kinetics of Sodium Alanate at Constant Pressure Thermodynamic Driving ForcesYang, H. / Ojo, A. / Ogaro, P. / Goudy, A. J. et al. | 2009
- 14518
-
Preparation and Characteristics of LiFePO4 Thin Film by Radio Frequency Magnetron Sputtering for Lithium MicrobatteriesZhu, Xian-Jun / Cheng, Long-Bin / Wang, Cheng-Gang / Guo, Zai-Ping / Zhang, Peng / Du, Guo-Dong / Liu, Hua-Kun et al. | 2009
- 14523
-
Improving Hydrogen Sorption Kinetics of the Mg(NH2)2−LiH System by the Tuning Particle Size of the AmideXie, Lei / Liu, Yang / Li, Guanqiao / Li, Xingguo et al. | 2009
- 14528
-
Kinetics of Lithium-Ion Transfer at the Interface between Li0.35La0.55TiO3 and Binary ElectrolytesYamada, Yuki / Sagane, Fumihiro / Iriyama, Yasutoshi / Abe, Takeshi / Ogumi, Zempachi et al. | 2009
- 14533
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The Effect of Ionization Potential and Film Morphology on Exciplex Formation and Charge Generation in Blends of Polyfluorene Polymers and Silole DerivativesDyer-Smith, Clare / Benson-Smith, Jessica J. / Bradley, Donal D. C. / Murata, Hideyuki / Mitchell, William J. / Shaheen, Sean E. / Haque, Saif A. / Nelson, Jenny et al. | 2009
- 14540
-
Synthesis and Characterization of Proton Conducting Inorganic−Organic Hybrid Nanocomposite Membranes Based on mixed PWA-PMA-TEOS-GPTMS-H3PO4-APTES for H2/O2 Fuel CellsLakshminarayana, G. / Nogami, Masayuki et al. | 2009
- 14551
-
First-Principles Study of the Li−Mg−N−H System: Compound Structures and Hydrogen-Storage PropertiesMichel, Kyle J. / Akbarzadeh, Alireza R. / Ozolins, Vidvuds et al. | 2009
- 14559
-
An Extremely High Molar Extinction Coefficient Ruthenium Sensitizer in Dye-Sensitized Solar Cells: The Effects of π-Conjugation ExtensionYu, Qingjiang / Liu, Shi / Zhang, Min / Cai, Ning / Wang, Yuan / Wang, Peng et al. | 2009
- 14567
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Effect of Chemical Lithium Insertion into Rutile TiO2 NanorodsVijayakumar, M. / Kerisit, Sebastien / Wang, Chongmin / Nie, Zimin / Rosso, Kevin M. / Yang, Zhenguo / Graff, Gordon / Liu, Jun / Hu, Jianzhi et al. | 2009
- 14575
-
Efficient Solar Water Splitting with a Composite “n-Si/p-CuI/n-i-p a-Si/n-p GaP/RuO2” Semiconductor ElectrodeYamane, Satoshi / Kato, Naoaki / Kojima, Shinji / Imanishi, Akihito / Ogawa, Shunsuke / Yoshida, Norimitsu / Nonomura, Shuichi / Nakato, Yoshihiro et al. | 2009
- 14582
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The First Crystallographic and Spectroscopic Characterization of a 3d-Metal Borohydride: Mn(BH4)2Černý, Radovan / Penin, Nicolas / Hagemann, Hans / Filinchuk*, Yaroslav et al. | 2009