| Nome |
# |
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On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti-Peroxo Oxidizing Intermediates. A First Principles Study, file e2188be5-fada-4564-e053-6605fe0a49d6
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256
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On the Compatibility Criteria for Protein Encapsulation inside Mesoporous Materials, file e2188be5-fde4-4564-e053-6605fe0a49d6
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241
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdcb-4564-e053-6605fe0a49d6
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236
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Water in acid boralites: Hydration effects on framework B sites, file e2188be6-7caa-4564-e053-6605fe0a49d6
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210
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Bathochromic effects in electronic excitation spectra of hydrated Ti zeolites: A theoretical characterization, file e2188be5-fcfc-4564-e053-6605fe0a49d6
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199
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The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study, file e2188be7-bb2c-4564-e053-6605fe0a49d6
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182
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Molecular Engineering of MnIIDiamine Diketonate Precursors for the Vapor Deposition of Manganese Oxide Nanostructures, file e2188be7-c9fe-4564-e053-6605fe0a49d6
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174
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Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels, file e2188be5-fd7e-4564-e053-6605fe0a49d6
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169
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Does negative hyperconjugation assist enzymatic dehydrogenations?, file e2188be5-fc33-4564-e053-6605fe0a49d6
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165
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, file e2188be7-63e4-4564-e053-6605fe0a49d6
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151
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TS-1 from First Principles, file e2188be6-7e75-4564-e053-6605fe0a49d6
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122
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Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels, file e2188be5-fd7f-4564-e053-6605fe0a49d6
|
88
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Manganese(II) Molecular Sources for Plasma-Assisted CVD of Mn Oxides and Fluorides: From Precursors to Growth Process, file e2188be7-c2eb-4564-e053-6605fe0a49d6
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85
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How Does CuII Convert into CuI? An Unexpected Ring-Mediated Single-Electron Reduction, file e2188be5-fe23-4564-e053-6605fe0a49d6
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82
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The case of formic acid on (101) anatase TiO2: where is the acid proton?, file e2188be7-c2f6-4564-e053-6605fe0a49d6
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80
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Precision molecular threading/dethreading, file e2188be7-61b2-4564-e053-6605fe0a49d6
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62
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One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings, file e2188be6-b409-4564-e053-6605fe0a49d6
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61
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An integrated experimental and theoretical investigation on Cu(hfa)(2)center dot TMEDA: structure, bonding and reactivity, file e2188be5-fc93-4564-e053-6605fe0a49d6
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57
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Orientation and Order of Xanthene Dyes in the One-Dimensional Channels of Zeolite L: Bridging the Gap between Experimental Data and Molecular Behavior, file e2188be6-00e5-4564-e053-6605fe0a49d6
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53
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Unravelling the High-Pressure Behaviour of Dye-Zeolite L Hybrid Materials, file e2188be6-fa20-4564-e053-6605fe0a49d6
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49
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Confining a protein-containing water nanodroplet inside silica nanochannels, file e2188be7-3a25-4564-e053-6605fe0a49d6
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47
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Differential penetration of ethanol and water in Si-chabazite: High pressure dehydration of azeotrope solution, file e2188be7-3a27-4564-e053-6605fe0a49d6
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43
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Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites, file e2188be6-3ff0-4564-e053-6605fe0a49d6
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37
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On the Simple Complexity of Carbon Monoxide on Oxide Surfaces: Facet-Specific Donation and Backdonation Effects Revealed on TiO2 Anatase Nanoparticles, file e2188be6-b0ec-4564-e053-6605fe0a49d6
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37
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Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure, file e2188be6-ec19-4564-e053-6605fe0a49d6
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36
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdce-4564-e053-6605fe0a49d6
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35
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Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes, file e2188be7-cb29-4564-e053-6605fe0a49d6
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35
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Engineering Au/MnO 2 hierarchical nanoarchitectures for ethanol electrochemical valorization, file e2188be7-7bf5-4564-e053-6605fe0a49d6
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33
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Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite, file e2188be7-406d-4564-e053-6605fe0a49d6
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32
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdcd-4564-e053-6605fe0a49d6
|
31
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Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure, file e2188be7-be1b-4564-e053-6605fe0a49d6
|
30
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Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites, file e2188be6-ac49-4564-e053-6605fe0a49d6
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28
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On the Simple Complexity of Carbon Monoxide on Oxide Surfaces: Facet-Specific Donation and Backdonation Effects Revealed on TiO2 Anatase Nanoparticles, file e2188be6-ae2b-4564-e053-6605fe0a49d6
|
26
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The effect of pressure on open-framework silicates: elastic behaviour and crystal-fluid interaction, file e2188be7-1517-4564-e053-6605fe0a49d6
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26
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, file e2188be7-6450-4564-e053-6605fe0a49d6
|
25
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A post-HF approach to the sunscreen octyl methoxycinnamate, file e2188be7-c64f-4564-e053-6605fe0a49d6
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22
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd4-4564-e053-6605fe0a49d6
|
21
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd5-4564-e053-6605fe0a49d6
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21
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On the Compatibility Criteria for Protein Encapsulation inside Mesoporous Materials, file e2188be5-fde5-4564-e053-6605fe0a49d6
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21
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdcf-4564-e053-6605fe0a49d6
|
20
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Bathochromic effects in electronic excitation spectra of hydrated Ti zeolites: A theoretical characterization, file e2188be5-fcfd-4564-e053-6605fe0a49d6
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18
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Shape-controlled TiO2 nanoparticles and TiO2 P25 interacting with CO and H2O2 molecular probes: a synergic approach for surface structure recognition and physico-chemical understanding, file e2188be6-ee90-4564-e053-6605fe0a49d6
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15
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Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes, file e2188be7-cb2a-4564-e053-6605fe0a49d6
|
15
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Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites, file e2188be6-4be5-4564-e053-6605fe0a49d6
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14
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Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites, file e2188be6-eecb-4564-e053-6605fe0a49d6
|
14
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd0-4564-e053-6605fe0a49d6
|
13
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Dipolar host guest interactions and geometrical confinement at the basis of the stability of one-dimensional ice in zeolite bikitaite, file e2188be6-4a68-4564-e053-6605fe0a49d6
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13
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Sensing Nitrogen Mustard Gas Simulant at the ppb Scale via Selective Dual-Site Activation at Au/Mn3O4 Interfaces, file e2188be7-3a23-4564-e053-6605fe0a49d6
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13
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Supramolecular organization of water–ethanol solution in ferrierite under pressure, file f0d4d40f-f5e2-4bf7-8b13-a2b4e37c710b
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13
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Molecular wires confined in zeolite L channels for an effective transport of electronic excitation energy: a synchrotron structural study., file dcb004a6-6f43-4420-8b63-a79f843037fd
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12
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Bathochromic effects in electronic excitation spectra of hydrated Ti zeolites: A theoretical characterization, file e2188be5-fcfe-4564-e053-6605fe0a49d6
|
12
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|
"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd2-4564-e053-6605fe0a49d6
|
12
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|
One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings, file e2188be6-b40a-4564-e053-6605fe0a49d6
|
12
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|
How Does CuII Convert into CuI? An Unexpected Ring-Mediated Single-Electron Reduction, file e2188be6-e68c-4564-e053-6605fe0a49d6
|
12
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Zeolites Gismondine and Li-ABW under Pressure: Synchrotron XRPD and MD Simulations, file f465a04e-ac10-4193-9184-7f47ecf3c416
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12
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Location of Brønsted sites in deuterated L-zeolite: a combined neutron powder diffraction and computer modeling study, file 910bd7bb-bcc9-4dff-b63e-0d09822d4b05
|
11
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Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites, file e2188be6-efda-4564-e053-6605fe0a49d6
|
10
|
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Growth of NiO thin films in the presence of water vapor: insights from experiments and theory, file 0db9e81a-3e1f-4435-800a-40d3d628ddc3
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9
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HP-induced supra-molecular organization of guest molecules in FER-type zeolites, file cee1ba6e-7208-4aa0-8e78-323f33507af0
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9
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdcc-4564-e053-6605fe0a49d6
|
9
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One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings, file e2188be6-b199-4564-e053-6605fe0a49d6
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9
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Supramolecular Organization in Confined Nanospaces, file e2188be7-c284-4564-e053-6605fe0a49d6
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9
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"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd3-4564-e053-6605fe0a49d6
|
8
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Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory, file e2188be6-0424-4564-e053-6605fe0a49d6
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8
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On the Simple Complexity of Carbon Monoxide on Oxide Surfaces: Facet-Specific Donation and Backdonation Effects Revealed on TiO2 Anatase Nanoparticles, file e2188be6-b0ed-4564-e053-6605fe0a49d6
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8
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|
Dethreading of a Photoactive Azobenzene-Containing Molecular Axle from a Crown Ether Ring: A Computational Investigation, file e2188be6-b424-4564-e053-6605fe0a49d6
|
8
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|
null, file e2188be6-c524-4564-e053-6605fe0a49d6
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8
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Energy Transfer from Magnetic Iron Oxide Nanoparticles: Implications for Magnetic Hyperthermia, file a1ba6d1e-c1ad-4aac-bfa1-daf3e5da604e
|
7
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|
On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti-Peroxo Oxidizing Intermediates. A First Principles Study, file e2188be5-fad9-4564-e053-6605fe0a49d6
|
7
|
|
Understanding the Vibrational and Electronic Features of Ti(IV) Sites in Mesoporous Silicas by Integrated Ab Initio and Spectroscopic Investigations, file e2188be5-fbc4-4564-e053-6605fe0a49d6
|
7
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|
Manganese(II) Molecular Sources for Plasma-Assisted CVD of Mn Oxides and Fluorides: From Precursors to Growth Process, file e2188be6-ec80-4564-e053-6605fe0a49d6
|
7
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|
Chemistry at the Entrances of Zeolite L Nanochannels, file 3a9e8b60-4957-4668-bcec-52a945488d62
|
6
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Computational Approaches to the Study of Oxide Nanomaterials and Nanoporous Oxides, file 5aa4f20d-1d90-4a1d-8986-d20f746fe681
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6
|
|
Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders, file e2188be6-42ec-4564-e053-6605fe0a49d6
|
6
|
|
Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure, file e2188be6-bd3e-4564-e053-6605fe0a49d6
|
6
|
|
Molecular Engineering of MnIIDiamine Diketonate Precursors for the Vapor Deposition of Manganese Oxide Nanostructures, file e2188be6-ee6d-4564-e053-6605fe0a49d6
|
6
|
|
High-silica mordenite as scaffold for phenylacetylene polymerization: In situ high pressure investigation, file e2188be7-640f-4564-e053-6605fe0a49d6
|
6
|
|
Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes, file e2188be7-d4d8-4564-e053-6605fe0a49d6
|
6
|
|
Effective transport of electronic excitation energy through zeolite channels : a structural study, file 43f31530-2072-4926-8232-701c9448f40e
|
5
|
|
Energy Transfer from Magnetic Iron Oxide Nanoparticles: Implications for Magnetic Hyperthermia, file d25bce84-d289-4f35-9b9d-62ff053890bd
|
5
|
|
Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders, file e2188be5-f850-4564-e053-6605fe0a49d6
|
5
|
|
null, file e2188be6-c17c-4564-e053-6605fe0a49d6
|
5
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|
Interplay between coordination sphere engineering and properties of nickel diketonate-diamine complexes as vapor phase precursors for the growth of NiO thin films, file 44f21823-ee46-4c74-81a2-3096251f3f30
|
4
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|
Interplay between coordination sphere engineering and properties of nickel diketonate-diamine complexes as vapor phase precursors for the growth of NiO thin films, file 8930abbb-9ba4-4377-ad49-314515f79dac
|
4
|
|
Toward molecular wires confined in zeolite channels for an effective transport of electronic excitation energy, file cbd80a4d-4e2c-4d8d-b4ee-54e03d3159a2
|
4
|
|
Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels, file e2188be5-fd80-4564-e053-6605fe0a49d6
|
4
|
|
Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels, file e2188be5-fd81-4564-e053-6605fe0a49d6
|
4
|
|
"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies, file e2188be5-fdd1-4564-e053-6605fe0a49d6
|
4
|
|
One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings, file e2188be6-b40b-4564-e053-6605fe0a49d6
|
4
|
|
The case of formic acid on (101) anatase TiO2: where is the acid proton?, file e2188be7-31a2-4564-e053-6605fe0a49d6
|
4
|
|
The case of HCOOH on (101) anatase TiO2: where is the acid proton?, file e2188be7-3428-4564-e053-6605fe0a49d6
|
4
|
|
An experimental and theoretical study of the interaction of CH3OH and CH3SH with ZnO, file 71fea2eb-2838-48fe-9406-66c1cb173a08
|
3
|
|
Location of Brønsted sites in deuterated L-zeolite: a combined neutron powder diffraction and computer modeling study, file 7fe775f9-30f2-4311-93fd-f4da65e42c00
|
3
|
|
null, file e2188be6-c25c-4564-e053-6605fe0a49d6
|
3
|
|
Molecular Engineering of MnIIDiamine Diketonate Precursors for the Vapor Deposition of Manganese Oxide Nanostructures, file e2188be6-ee6c-4564-e053-6605fe0a49d6
|
3
|
|
First-Principles Simulation of Absorption Bands of Fluorenone in Zeolite L, file e2188be6-ee94-4564-e053-6605fe0a49d6
|
3
|
|
Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite, file e2188be7-3096-4564-e053-6605fe0a49d6
|
3
|
|
The case of HCOOH on (101) anatase TiO2: where is the acid proton?, file e2188be7-3098-4564-e053-6605fe0a49d6
|
3
|
|
The case of formic acid on (101) anatase TiO2: where is the acid proton?, file e2188be7-31a3-4564-e053-6605fe0a49d6
|
3
|
|
Supramolecular Organization in Confined Nanospaces, file e2188be7-3db6-4564-e053-6605fe0a49d6
|
3
|
| Totale |
3.787 |