| Nome |
# |
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Insight into the Structure of Vanadium containing Glasses: a Molecular Dynamics Study, file e31e124b-3bcf-987f-e053-3705fe0a095a
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637
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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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516
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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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SERS, XPS and DFT study of xanthine adsorbed on citrate-stabilized gold nanoparticles, file e31e124d-f60a-987f-e053-3705fe0a095a
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273
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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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Raman and Computational Study on the Adsorption of Xanthine on Silver Nanocolloids, file e31e124d-8a2e-987f-e053-3705fe0a095a
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233
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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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200
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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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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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170
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New Insight into Mixing Fluoride and Chloride in Bioactive Silicate Glasses, file e31e124d-230f-987f-e053-3705fe0a095a
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158
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Improved empirical force field for multicomponent oxide glasses and crystals, file e31e124f-a4af-987f-e053-3705fe0a095a
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157
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SERS active Ag-SiO2 nanoparticles obtained by laser ablation of silver in colloidal silica, file e31e124d-85b8-987f-e053-3705fe0a095a
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154
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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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The Effect of Alkaline Cations on the Intercalation of Carbon Dioxide in Sepiolite Minerals: A Molecular Dynamics Investigation, file e31e124d-3ec0-987f-e053-3705fe0a095a
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135
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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
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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
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127
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Recent advances in solid-state NMR computational spectroscopy: The case of alumino-silicate glasses, file e31e124b-e816-987f-e053-3705fe0a095a
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123
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Interatomic potentials for oxide glasses: Past, present, and future, file 6728f5d6-625a-4250-aa7e-269e265c8ce6
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120
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Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters, file e31e1250-87ac-987f-e053-3705fe0a095a
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97
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H2O2 adsorption and dissociation on various CeO2(111) surface models: a first-principles study, file e31e1250-0edb-987f-e053-3705fe0a095a
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96
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O2Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation, file e31e124e-e66a-987f-e053-3705fe0a095a
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95
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Evidence of catalase mimetic activity in ce(3+)/ce(4+) doped bioactive glasses, file e31e1250-081d-987f-e053-3705fe0a095a
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93
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Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases, file e31e1250-07ee-987f-e053-3705fe0a095a
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76
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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
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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
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69
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Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach, file e31e124b-df91-987f-e053-3705fe0a095a
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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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Two-Dimensional Electronic Spectroscopy Reveals Dynamics and Mechanisms of Solvent-Driven Inertial Relaxation in Polar BODIPY Dyes, file e31e124d-48ca-987f-e053-3705fe0a095a
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44
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Bioglasses: glasses for medical applications, file e31e124b-d747-987f-e053-3705fe0a095a
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43
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Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory, file e31e1250-0020-987f-e053-3705fe0a095a
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42
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Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations, file e31e1250-703a-987f-e053-3705fe0a095a
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40
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Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticles, file e31e124b-e2c6-987f-e053-3705fe0a095a
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39
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Calcium environment in silicate and aluminosilicate glasses probed by (43)Ca MQMAS NMR experiments and MD-GIPAW calculations, file e31e1250-92c0-987f-e053-3705fe0a095a
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30
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Effects of substituents on transport properties of molecular materials for organic solar cells: A theoretical investigation, file e31e1250-3cdf-987f-e053-3705fe0a095a
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25
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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
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20
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On the simulation of vibrationally resolved electronic spectra of medium-size molecules: the case of styryl substituted BODIPYs, file e31e1250-62ca-987f-e053-3705fe0a095a
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19
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Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations, file e31e124a-9bee-987f-e053-3705fe0a095a
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11
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A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses, file 08a9e76d-0148-4dad-a4a2-086e5c9783a3
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8
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Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations, file e31e124a-a32b-987f-e053-3705fe0a095a
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8
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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
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7
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Insight into elastic properties of binary alkali silicate glasses; prediction and interpretation through atomistic simulation techniques, file e31e124a-9789-987f-e053-3705fe0a095a
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7
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Evidence of catalase mimetic activity in ce(3+)/ce(4+) doped bioactive glasses, file e31e124b-2b73-987f-e053-3705fe0a095a
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6
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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
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5
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Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark, file 1057e331-5260-4176-ad2e-c7942c4eb891
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3
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Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective, file e31e124a-f6f8-987f-e053-3705fe0a095a
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3
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CATALYTIC BIOACTIVE GLASSES: CATALASE MIMETIC ACTIVITY, AN EXAMPLE, file e31e124b-a150-987f-e053-3705fe0a095a
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3
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Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters, file e31e124b-c9a5-987f-e053-3705fe0a095a
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3
|
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Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations, file e31e124a-a3ff-987f-e053-3705fe0a095a
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2
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Unraveling the Polymorphism of [(p-cymene)Ru(κN-INA)Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations, file e31e124a-a60a-987f-e053-3705fe0a095a
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2
|
|
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach, file e31e124b-c784-987f-e053-3705fe0a095a
|
2
|
|
Recent advances in solid-state NMR computational spectroscopy: The case of alumino-silicate glasses, file e31e124b-c9a7-987f-e053-3705fe0a095a
|
2
|
|
Raman and DFT study of methimazole chemisorbed on gold colloidal nanoparticles, file e31e124b-cf27-987f-e053-3705fe0a095a
|
2
|
|
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory, file e31e124c-78ee-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
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2
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Exploring the crystallization path of lithium disilicate through metadynamics simulations, file e31e124f-c85e-987f-e053-3705fe0a095a
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2
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Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics, file 1524f58b-4b84-458b-b17e-c7a16973d649
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1
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Iron nuclearity in mineral fibres: Unravelling the catalytic activity for predictive modelling of toxicity, file 7720a631-652f-4833-bb26-967a8d951dd4
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1
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Decoding crystallization behavior of aluminoborosilicate glasses: From structural descriptors to Quantitative Structure – Property Relationship (QSPR) based predictive models, file 9854a4dd-ce40-4d15-b02e-6950009eae5a
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1
|
|
A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses, file e31e124a-9797-987f-e053-3705fe0a095a
|
1
|
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Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation, file e31e124a-9e5c-987f-e053-3705fe0a095a
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1
|
|
Understanding the photophysical properties of coumarin-based Pluronic–silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations, file e31e124a-a32a-987f-e053-3705fe0a095a
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1
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|
DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism, file e31e124a-a471-987f-e053-3705fe0a095a
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1
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|
Extension of the AMBER force field to cyclic a,a dialkylated peptides, file e31e124a-a8f7-987f-e053-3705fe0a095a
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1
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|
The electronic structure of the lutein triplet state in plant light-harvesting complex II, file e31e124a-ac65-987f-e053-3705fe0a095a
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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
|
|
Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation, file e31e124c-7ea8-987f-e053-3705fe0a095a
|
1
|
|
Effects of substituents on transport properties of molecular materials for organic solar cells: A theoretical investigation, file e31e124c-7eab-987f-e053-3705fe0a095a
|
1
|
|
Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives, file e31e124e-3feb-987f-e053-3705fe0a095a
|
1
|
|
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses, file ee699047-3ffd-4ae5-9a78-5e9be0d7b4ed
|
1
|
| Totale |
6.374 |
