| Nome |
# |
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Effects of metastability on hydrogen sorption in fluorine substituted hydrides, file e27ce427-dabd-2581-e053-d805fe0acbaa
|
3562
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Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments, file e27ce426-df93-2581-e053-d805fe0acbaa
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1729
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Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System, file e27ce427-07f1-2581-e053-d805fe0acbaa
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286
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Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces, file e27ce42a-36dc-2581-e053-d805fe0acbaa
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278
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|
DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism, file e27ce426-fcb9-2581-e053-d805fe0acbaa
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277
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|
Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields, file e27ce42c-9c0d-2581-e053-d805fe0acbaa
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276
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|
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with bio-molecules, file e27ce426-c8cf-2581-e053-d805fe0acbaa
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273
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|
B3LYP Periodic Study of the Physicochemical Properties of the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces, file e27ce427-0466-2581-e053-d805fe0acbaa
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214
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|
Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study, file e27ce427-0b1a-2581-e053-d805fe0acbaa
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212
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|
Properties and Reactivity toward Water of A Type Carbonated Apatite and Hydroxyapatite Surfaces, file e27ce42d-cbde-2581-e053-d805fe0acbaa
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208
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Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations, file e27ce42f-3ab3-2581-e053-d805fe0acbaa
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208
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Silica-based materials as drug adsorbents: First principle investigation on the role of water microsolvation on ibuprofen adsorption, file e27ce427-0ece-2581-e053-d805fe0acbaa
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199
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Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites, file e27ce42d-e7b6-2581-e053-d805fe0acbaa
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186
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COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES, file e27ce426-d3b3-2581-e053-d805fe0acbaa
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183
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|
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures, file e27ce426-d051-2581-e053-d805fe0acbaa
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178
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|
Probing the fate of interstitial water in bulk bioactive glass by ab-initio simulations, file e27ce427-0ecb-2581-e053-d805fe0acbaa
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161
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|
When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations, file e27ce42d-cba3-2581-e053-d805fe0acbaa
|
160
|
|
The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution, file e27ce429-b274-2581-e053-d805fe0acbaa
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153
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|
Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations, file e27ce429-cede-2581-e053-d805fe0acbaa
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151
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How does collagen adsorb on hydroxyapatite? Insights from Ab initio simulations on a polyproline type II model, file e27ce42e-24ba-2581-e053-d805fe0acbaa
|
138
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|
Theoretical and experimental study of LiBH4-LiCl solid solution, file e27ce426-eb64-2581-e053-d805fe0acbaa
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134
|
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Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica, file e27ce427-83ff-2581-e053-d805fe0acbaa
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133
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Elucidating the fundamental forces in protein crystal formation: The case of crambin, file e27ce429-cdbf-2581-e053-d805fe0acbaa
|
133
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Elastic and Vibrational Properties of alpha- and beta-PbO, file e27ce429-b213-2581-e053-d805fe0acbaa
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128
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Relevance of silicate surface morphology in interstellar H2 formation. Insights from quantum chemical calculations, file e27ce429-ce6a-2581-e053-d805fe0acbaa
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124
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Does Dispersion Dominate over H-Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents, file e27ce426-df96-2581-e053-d805fe0acbaa
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118
|
|
CO32–Mobility in Carbonate Apatite As Revealed by Density Functional Modeling, file e27ce426-fb80-2581-e053-d805fe0acbaa
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115
|
|
Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling, file e27ce42f-e875-2581-e053-d805fe0acbaa
|
115
|
|
Synthesis and Structural Investigation of Zr(BH4)(4), file e27ce429-a942-2581-e053-d805fe0acbaa
|
108
|
|
IR spectral fingerprint of carbon monoxide in interstellar water-ice models, file e27ce42d-c7a7-2581-e053-d805fe0acbaa
|
108
|
|
Computing Free Energies of Hydroxylated Silica Nanoclusters: Forcefield versus Density Functional Calculations, file e27ce42c-6716-2581-e053-d805fe0acbaa
|
105
|
|
Electronic Structure of Ti3+–Ethylene Complexes in Microporous Aluminophosphate Materials. A Combined EPR and DFT Study Elucidating the Role of SOMO Orbitals in Metal–Olefin π Complexes, file e27ce429-1db7-2581-e053-d805fe0acbaa
|
102
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|
Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study, file e27ce426-fb7d-2581-e053-d805fe0acbaa
|
100
|
|
Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles, file e27ce431-0bf8-2581-e053-d805fe0acbaa
|
97
|
|
Method dependence of proline ring flexibility in the poly-L-proline type II polymer, file e27ce42b-7947-2581-e053-d805fe0acbaa
|
96
|
|
Silicate-mediated interstellar water formation: A theoretical study, file e27ce42d-cde4-2581-e053-d805fe0acbaa
|
93
|
|
Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies, file e27ce42d-e7b4-2581-e053-d805fe0acbaa
|
93
|
|
Computational surface modelling of ices and minerals of interstellar interest—insights and perspectives, file e27ce434-73b2-2581-e053-d805fe0acbaa
|
89
|
|
How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis, file e27ce42b-d3e0-2581-e053-d805fe0acbaa
|
84
|
|
Formamide adsorption at the amorphous silica surface: A combined experimental and computational approach, file e27ce42d-3e9e-2581-e053-d805fe0acbaa
|
84
|
|
Periodic ab initio bulk investigation of hydroxylapatite and type A carbonated apatite with both pseudopotential and all-electron basis sets for calcium atoms, file e27ce429-ac21-2581-e053-d805fe0acbaa
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77
|
|
Combined quantum chemical and modeling study of CO hydrogenation on water ice, file e27ce429-b3b9-2581-e053-d805fe0acbaa
|
76
|
|
Seeds of Life in Space (SOLIS). III. Zooming into the Methanol Peak of the Prestellar Core L1544, file e27ce42d-c7a9-2581-e053-d805fe0acbaa
|
76
|
|
ALMA chemical survey of disk-outflow sources in Taurus (ALMA-DOT): IV. Thioformaldehyde (H2CS) in protoplanetary discs: Spatial distributions and binding energies, file e27ce430-f464-2581-e053-d805fe0acbaa
|
72
|
|
Halide substitution in Ca(BH4)2, file e27ce426-fb75-2581-e053-d805fe0acbaa
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71
|
|
Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study, file e27ce429-b209-2581-e053-d805fe0acbaa
|
69
|
|
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term, file e27ce426-c8cd-2581-e053-d805fe0acbaa
|
68
|
|
Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study, file e27ce429-b5ba-2581-e053-d805fe0acbaa
|
68
|
|
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations, file e27ce429-c69d-2581-e053-d805fe0acbaa
|
67
|
|
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals, file e27ce429-ca1d-2581-e053-d805fe0acbaa
|
66
|
|
Modeling Interstellar Amorphous Solid Water Grains by Tight-Binding Based Methods: Comparison Between GFN-XTB and CCSD(T) Results for Water Clusters, file e27ce434-9433-2581-e053-d805fe0acbaa
|
63
|
|
Interaction of HCO+ Cations With Interstellar Negative Grains. Quantum Chemical Investigation and Astrophysical Implications, file e27ce434-6fcd-2581-e053-d805fe0acbaa
|
62
|
|
Ab-initio modeling of protein/biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces, file e27ce426-d7e2-2581-e053-d805fe0acbaa
|
60
|
|
Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab initio calculations, file e27ce431-486e-2581-e053-d805fe0acbaa
|
57
|
|
Atomistic model of micelle-templated mesoporous silicas: structural, morphological and adsorption properties, file e27ce429-b5b4-2581-e053-d805fe0acbaa
|
56
|
|
Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations, file e27ce426-d3b2-2581-e053-d805fe0acbaa
|
53
|
|
Can Formamide Be Formed on Interstellar Ice? An Atomistic Perspective, file e27ce42d-cde6-2581-e053-d805fe0acbaa
|
52
|
|
Seeds of Life in Space (SOLIS): VII. Discovery of a cold dense methanol blob toward the L1521F VeLLO system, file e27ce431-2927-2581-e053-d805fe0acbaa
|
51
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|
How does Silica Catalyze the Amide Bond Formation in Dry Conditions? Role of Specific Surface Silanol Pairs, file e27ce432-3454-2581-e053-d805fe0acbaa
|
47
|
|
Forsterite Surfaces as Models of Interstellar Core Dust Grains: Computational Study of Carbon Monoxide Adsorption, file e27ce42c-9c12-2581-e053-d805fe0acbaa
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46
|
|
Structures and properties of known and postulated interstellar cations, file e27ce434-7b72-2581-e053-d805fe0acbaa
|
39
|
|
Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features, file e27ce42b-844a-2581-e053-d805fe0acbaa
|
38
|
|
Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency, file e27ce42d-e2da-2581-e053-d805fe0acbaa
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38
|
|
Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H2O and CO, file e27ce429-b5bb-2581-e053-d805fe0acbaa
|
37
|
|
Seeds of Life in Space (SOLIS): I. Carbon-chain growth in the Solar-type protocluster OMC2-FIR4, file e27ce42c-6c61-2581-e053-d805fe0acbaa
|
36
|
|
Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice, file e27ce434-9bf4-2581-e053-d805fe0acbaa
|
36
|
|
Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models, file e27ce434-a5ef-2581-e053-d805fe0acbaa
|
35
|
|
COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES, file e27ce429-aa46-2581-e053-d805fe0acbaa
|
33
|
|
Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces, file e27ce42a-d3dd-2581-e053-d805fe0acbaa
|
33
|
|
Seeds of Life in Space (SOLIS): VI. Chemical evolution of sulfuretted species along the outflows driven by the low-mass protostellar binary NGC 1333-IRAS4A, file e27ce432-76c0-2581-e053-d805fe0acbaa
|
32
|
|
Ab initio Calculation of Binding Energies of Interstellar Sulphur-Containing Species on Crystalline Water Ice Models, file e27ce434-89d1-2581-e053-d805fe0acbaa
|
32
|
|
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations, file e27ce429-cb69-2581-e053-d805fe0acbaa
|
30
|
|
Infrared harmonic features of collagen models at B3LYP-D3: From amide bands to the THz region, file e27ce432-6f5c-2581-e053-d805fe0acbaa
|
30
|
|
The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles, file e27ce434-9630-2581-e053-d805fe0acbaa
|
30
|
|
Seeds of Life in Space (SOLIS): The Organic Composition Diversity at 300-1000 au Scale in Solar-type Star-forming Regions, file e27ce42c-8376-2581-e053-d805fe0acbaa
|
25
|
|
How does Silica Catalyze the Amide Bond Formation in Dry Conditions? Role of Specific Surface Silanol Pairs, file e27ce42d-1870-2581-e053-d805fe0acbaa
|
25
|
|
Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling, file e27ce42f-e876-2581-e053-d805fe0acbaa
|
22
|
|
Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces, file e27ce432-56ef-2581-e053-d805fe0acbaa
|
20
|
|
Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping, file e27ce42f-503d-2581-e053-d805fe0acbaa
|
16
|
|
First-Principles Modeling of Protein/Surface Interactions. Polyglycine Secondary Structure Adsorption on the TiO2(101) Anatase Surface Adopting a Full Periodic Approach, file e27ce434-6fca-2581-e053-d805fe0acbaa
|
15
|
|
Water Interaction with Fe2NiP Schreibersite (110) Surface: A Quantum Mechanical Atomistic Perspective, file e27ce435-412c-2581-e053-d805fe0acbaa
|
13
|
|
Non-energetic Formation of Ethanol via CCH Reaction with Interstellar H2O Ices. A Computational Chemistry Study, file e27ce435-412e-2581-e053-d805fe0acbaa
|
12
|
|
A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces, file d3e0a15c-15bf-4bf4-821a-00aac6d47f63
|
11
|
|
Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains, file e27ce434-94a5-2581-e053-d805fe0acbaa
|
11
|
|
On the Surface Acid-Base Properties of Amorphous and Crystalline Mg2SiO4 as Probed by Adsorbed CO, CO2, and CD3CN, file e27ce42f-8672-2581-e053-d805fe0acbaa
|
10
|
|
Strained ring motif at silica surfaces: A quantum mechanical study of their reactivity towards protic molecules, file e27ce429-d362-2581-e053-d805fe0acbaa
|
9
|
|
What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?, file e27ce42f-3801-2581-e053-d805fe0acbaa
|
9
|
|
SOLIS: XVI. Mass ejection and time variability in protostellar outflows: Cep E, file 50f03e5a-9c8c-4ec6-80f4-0d87a878d93c
|
8
|
|
A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces, file e27ce42f-c016-2581-e053-d805fe0acbaa
|
8
|
|
Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations, file e27ce435-7665-2581-e053-d805fe0acbaa
|
8
|
|
Acetaldehyde binding energies: a coupled experimental and theoretical study, file b2f7450d-76f6-4078-8001-3b92a7bdba49
|
7
|
|
Theoretical Distribution of the Ammonia Binding Energy at Interstellar Icy Grains: A New Computational Framework, file d39495a0-c144-4e2a-8028-e171e4507416
|
7
|
|
Quantum Mechanical Simulations of the Radical-Radical Chemistry on Icy Surfaces, file e27ce435-4130-2581-e053-d805fe0acbaa
|
7
|
|
CHAPTER 13: The Birth and Fate of Glycine: The the Interstellar Medium to Primitive Earth, file e27ce434-5c0d-2581-e053-d805fe0acbaa
|
6
|
|
When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations, file 0bd6a0d2-4c40-4ee5-b59f-27fb4014d639
|
5
|
|
Computer Generated Realistic Interstellar Icy Grain Models: Physicochemical Properties and Interaction with NH3, file 4ff6e708-2961-4ee0-98c4-0e272c5828b7
|
5
|
|
Seeds of Life in Space (SOLIS): II. Formamide in protostellar shocks: Evidence for gas-phase formation, file e27ce42c-8951-2581-e053-d805fe0acbaa
|
5
|
|
Formamide adsorption at the amorphous silica surface: A combined experimental and computational approach, file e27ce42d-34de-2581-e053-d805fe0acbaa
|
5
|
|
Ab Initio Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization, file e27ce434-88f9-2581-e053-d805fe0acbaa
|
5
|
|
Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical Investigation, file 26f11d38-fd20-4027-9a61-48aa75cbaf40
|
4
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| Totale |
13205 |