| Nome |
# |
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The effect of composition on structural, thermal, redox and bioactive properties of Ce-containing glasses, file e31e124b-c83b-987f-e053-3705fe0a095a
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514
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Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses, file e31e124a-a764-987f-e053-3705fe0a095a
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409
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Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective, file e31e124c-a119-987f-e053-3705fe0a095a
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312
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An atomic-level look at the structure-property relationship of cerium-doped glasses using classical molecular dynamics, file e31e124d-6af9-987f-e053-3705fe0a095a
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252
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Phenylindenone isomers as divergent modulators of p38α MAP kinase, file e31e124c-2b15-987f-e053-3705fe0a095a
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230
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|
A first step towards the understanding of the 5-HT3 receptor subunitheterogeneity from a computational point of view, file e31e124b-4993-987f-e053-3705fe0a095a
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228
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Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculations, file e31e124e-f7ae-987f-e053-3705fe0a095a
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226
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What can we learn from atomistic simulations of bioactive glasses?, file e31e124e-3fed-987f-e053-3705fe0a095a
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217
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Can DFT Calculations Provide Useful Information for SERS Applications?, file a348c3dd-0f16-4f9f-975f-b4a63c1c34cb
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199
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Improved empirical force field for multicomponent oxide glasses and crystals, file e31e124f-b755-987f-e053-3705fe0a095a
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198
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The antioxidant properties of Ce-containing bioactive glass nanoparticles explained by Molecular Dynamics simulations, file e31e124b-c9a9-987f-e053-3705fe0a095a
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190
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Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles, file e31e124d-f38d-987f-e053-3705fe0a095a
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185
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|
A DFT approach to the surface-enhanced raman scattering of 4-cyanopyridine adsorbed on silver nanoparticles, file e31e124e-040d-987f-e053-3705fe0a095a
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170
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Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment, file e31e124e-8d59-987f-e053-3705fe0a095a
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167
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Improved empirical force field for multicomponent oxide glasses and crystals, file e31e124f-a4af-987f-e053-3705fe0a095a
|
157
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Exploring a potential palonosetron allosteric binding site in the 5-HT 3 receptor, file e31e124a-a7ee-987f-e053-3705fe0a095a
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152
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Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1⁻40) Fibrils, file e31e124d-6af0-987f-e053-3705fe0a095a
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147
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Computational insight on the interaction of common blood proteins with gold nanoparticles, file e31e124f-8fbf-987f-e053-3705fe0a095a
|
144
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|
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite, file e31e124e-593c-987f-e053-3705fe0a095a
|
134
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Computational insights into the binding of monolayer-capped gold nanoparticles onto amyloid-β fibrils, file e31e124e-e66c-987f-e053-3705fe0a095a
|
127
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Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters, file e31e1250-87ac-987f-e053-3705fe0a095a
|
97
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O2Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation, file e31e124e-e66a-987f-e053-3705fe0a095a
|
95
|
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Evidence of catalase mimetic activity in ce(3+)/ce(4+) doped bioactive glasses, file e31e1250-081d-987f-e053-3705fe0a095a
|
93
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|
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme, file e31e124b-e2f4-987f-e053-3705fe0a095a
|
72
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Disclosing the interaction of gold nanoparticles with aβ(1–40) monomers through replica exchange molecular dynamics simulations, file e31e124e-b656-987f-e053-3705fe0a095a
|
69
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|
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach, file e31e124b-df91-987f-e053-3705fe0a095a
|
59
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Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters, file e31e124b-e5ba-987f-e053-3705fe0a095a
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46
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Bioglasses: glasses for medical applications, file e31e124b-d747-987f-e053-3705fe0a095a
|
43
|
|
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory, file e31e1250-0020-987f-e053-3705fe0a095a
|
42
|
|
Site-Selective Surface-Enhanced Raman Detection of Proteins, file e31e1250-5900-987f-e053-3705fe0a095a
|
42
|
|
Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations, file e31e1250-703a-987f-e053-3705fe0a095a
|
40
|
|
Synthesis, Characterization, and Selective Delivery of DARPin-Gold Nanoparticle Conjugates to Cancer Cells, file e31e1250-4508-987f-e053-3705fe0a095a
|
35
|
|
Curcumin derivatives and Aβ-fibrillar aggregates: An interactions’ study for diagnostic/therapeutic purposes in neurodegenerative diseases, file e31e1250-25b9-987f-e053-3705fe0a095a
|
34
|
|
Calcium environment in silicate and aluminosilicate glasses probed by (43)Ca MQMAS NMR experiments and MD-GIPAW calculations, file e31e1250-92c0-987f-e053-3705fe0a095a
|
30
|
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DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles, file 71bd29ee-3fdb-4fb0-9a8f-fb002172b1f3
|
20
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Synthesis and in vitro studies of phosphosilicate glasses doped with cerium and zinc oxides, file e31e124c-2468-987f-e053-3705fe0a095a
|
16
|
|
Synthesis and structureeactivity relationship studies in serotonin 5-HT4 receptor ligands based on a benzo[de][2,6]naphthridine scaffold, file e31e124a-a601-987f-e053-3705fe0a095a
|
14
|
|
Alginate Beads Containing Cerium-Doped Mesoporous Glass and Curcumin: Delivery and Stabilization of Therapeutics, file c710e55b-e86f-4025-ba51-7f85b6656f8a
|
11
|
|
Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations, file e31e124a-9bee-987f-e053-3705fe0a095a
|
11
|
|
A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses, file 08a9e76d-0148-4dad-a4a2-086e5c9783a3
|
8
|
|
Insights into the effect of curcumin and (–)-epigallocatechin-3-gallate on the aggregation of aβ(1–40) monomers by means of molecular dynamics, file 9fee5223-a4e4-4d32-afba-41dce5b6a119
|
7
|
|
Insight into elastic properties of binary alkali silicate glasses; prediction and interpretation through atomistic simulation techniques, file e31e124a-9789-987f-e053-3705fe0a095a
|
7
|
|
Alginate Beads Containing Cerium-Doped Mesoporous Glass and Curcumin: Delivery and Stabilization of Therapeutics, file 2366b624-8cc2-409d-94f4-7bd27424e73f
|
6
|
|
Evidence of catalase mimetic activity in ce(3+)/ce(4+) doped bioactive glasses, file e31e124b-2b73-987f-e053-3705fe0a095a
|
6
|
|
Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation, file e31e124a-f8a9-987f-e053-3705fe0a095a
|
5
|
|
Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark, file 1057e331-5260-4176-ad2e-c7942c4eb891
|
3
|
|
Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective, file e31e124a-f6f8-987f-e053-3705fe0a095a
|
3
|
|
Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters, file e31e124b-c9a5-987f-e053-3705fe0a095a
|
3
|
|
A combined experimental-computational strategy for the design, synthesis and characterization of bioactive zinc-silicate glasses, file e31e124c-2469-987f-e053-3705fe0a095a
|
3
|
|
Experimental versus computer simulation analysis of zirconia containing glasses, file e31e124c-df8d-987f-e053-3705fe0a095a
|
3
|
|
Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations, file e31e124a-a3ff-987f-e053-3705fe0a095a
|
2
|
|
Unraveling the Polymorphism of [(p-cymene)Ru(κN-INA)Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations, file e31e124a-a60a-987f-e053-3705fe0a095a
|
2
|
|
Development of an IL-6 antagonist peptide that induces apoptosis in IL-6 dependent 7TD1 cells., file e31e124b-c761-987f-e053-3705fe0a095a
|
2
|
|
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach, file e31e124b-c784-987f-e053-3705fe0a095a
|
2
|
|
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory, file e31e124c-78ee-987f-e053-3705fe0a095a
|
2
|
|
Molecular Dynamics Study of Zirconia Containing Glasses, file e31e124c-da37-987f-e053-3705fe0a095a
|
2
|
|
Curcumin derivatives and Aβ-fibrillar aggregates: An interactions’ study for diagnostic/therapeutic purposes in neurodegenerative diseases, file e31e124d-6fa2-987f-e053-3705fe0a095a
|
2
|
|
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3, file e31e124d-85bb-987f-e053-3705fe0a095a
|
2
|
|
Exploring the crystallization path of lithium disilicate through metadynamics simulations, file e31e124f-c85e-987f-e053-3705fe0a095a
|
2
|
|
Phenylindenone isomers as divergent modulators of p38α MAP kinase, file 0c8152d6-dfe9-4d0c-9d64-e8d0a1d9850f
|
1
|
|
Qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses, file e31e124a-963e-987f-e053-3705fe0a095a
|
1
|
|
A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses, file e31e124a-9797-987f-e053-3705fe0a095a
|
1
|
|
Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation, file e31e124a-9e5c-987f-e053-3705fe0a095a
|
1
|
|
Dendrimeric tetravalent ligands for the serotonin-gated ion channel, file e31e124a-a602-987f-e053-3705fe0a095a
|
1
|
|
A closer look into the ubiquitin corona on gold nanoparticles by computational studies, file e31e124a-f8aa-987f-e053-3705fe0a095a
|
1
|
|
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations, file e31e124b-631b-987f-e053-3705fe0a095a
|
1
|
|
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme, file e31e124b-c786-987f-e053-3705fe0a095a
|
1
|
|
Synthesis, characterization, and molecular dynamics simulation of Na2O-CaO-SiO2-ZnO glasses, file e31e124c-2467-987f-e053-3705fe0a095a
|
1
|
|
Site-Selective Surface-Enhanced Raman Detection of Proteins, file e31e124c-791c-987f-e053-3705fe0a095a
|
1
|
|
Unraveling the complexity of amyloid polymorphism using gold nanoparticles and cryo-EM, file e31e124e-60ac-987f-e053-3705fe0a095a
|
1
|
| Totale |
5.310 |
