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View article: Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN
Cosmic Silicate Surfaces Catalizing Prebiotic Reactions: Atomistic Modeling on the Polymerization of HCN Open
Hydrogen cyanide, HCN, is a fundamental building block in astro- and cosmochemical environments, known for its ability to form prebiotically relevant molecules such as nucleobases. Although its polymerization is inhibited under the cold, d…
View article: The Prebiotic Pathway from P-Bearing Iron Meteorites to Phosphates by DFT Modeling
The Prebiotic Pathway from P-Bearing Iron Meteorites to Phosphates by DFT Modeling Open
Among the biogenic macroelements, phosphorus is the one bringing the most fascinating and unsolved mysteries for what concern its prebiotic history. It possibly landed on Earth as a metal phosphide (Schreibersite, (Fe,Ni)3P), throughout th…
View article: Host–Guest Dynamic Behavior of Melatonin Encapsulated in β-Cyclodextrin Nanosponges
Host–Guest Dynamic Behavior of Melatonin Encapsulated in β-Cyclodextrin Nanosponges Open
Cyclodextrin-based nanosponges are cross-linked polymeric porous nanomaterials obtained by condensation of cyclodextrins with a polyfunctional reagent (cross-linker). Owing to their high surface area, they are attractive for encapsulation …
View article: Exploring Forsterite Surface Catalysis in HCN Polymerization: Computational Insights for Astrobiology and Prebiotic Chemistry
Exploring Forsterite Surface Catalysis in HCN Polymerization: Computational Insights for Astrobiology and Prebiotic Chemistry Open
Understanding the catalytic role of cosmic mineral surfaces is crucial for elucidating the chemical evolution needed for the emergence of life on Earth and other planetary systems. In this study, the catalytic role of silicate forsterite (…
View article: Predicting accurate binding energies and vibrational spectroscopic features of interstellar icy species. A quantum mechanical study
Predicting accurate binding energies and vibrational spectroscopic features of interstellar icy species. A quantum mechanical study Open
The adsorption properties of the most common interstellar icy species on water ice (CO, CO 2 , OCS, CH 4 , NH 3 , CH 3 OH) have been theoretically investigated, including calculation of their binding energies and infrared spectral features…
View article: Atomistic Insights on Prebiotic Phosphorylation of Methanol from Schreibersite (Fe<sub>2</sub>NiP) Corrosion: <i>Ab Initio</i> Computational Study
Atomistic Insights on Prebiotic Phosphorylation of Methanol from Schreibersite (Fe<sub>2</sub>NiP) Corrosion: <i>Ab Initio</i> Computational Study Open
The prebiotic history of phosphorus is a matter of debate in the scientific community: its origin, how it landed on Earth, the selective speciation of the phosphate, and its inclusion into the organic matrix are the main unsolved issues. I…
View article: Unraveling the Interface Chemistry between HCN and Cosmic Silicates by the Interplay of Infrared Spectroscopy and Quantum Chemical Modeling
Unraveling the Interface Chemistry between HCN and Cosmic Silicates by the Interplay of Infrared Spectroscopy and Quantum Chemical Modeling Open
Understanding the interaction between hydrogen cyanide (HCN) and silicate\nsurfaces is crucial for elucidating the prebiotic processes occurring on\ninterstellar grain cores, as well as in cometary and meteoritic matrices. In\nthis study, …
View article: Iron and rocky meteorites: a reservoir of prebiotic bricks of life
Iron and rocky meteorites: a reservoir of prebiotic bricks of life Open
Asteroids are the most ancient bodies of a planetary system, mostly formed during the accretion of the protoplanetary disk. They can be made of either rocky and metallic materials, and they are sources of important species which are fundam…
View article: The binding energy distribution of H2S: why it is not the major sulphur reservoir of the interstellar ices
The binding energy distribution of H2S: why it is not the major sulphur reservoir of the interstellar ices Open
Despite hydrogen sulphide (H2S) has been predicted to be the major reservoir of S-bearing species on the icy mantles of interstellar grains, no solid H2S has been detected so far. A crucial parameter that governs whether or not a species r…
View article: Theoretical prediction of nanosizing effects and role of additives in the decomposition of Mg(BH <sub>4</sub> ) <sub>2</sub>
Theoretical prediction of nanosizing effects and role of additives in the decomposition of Mg(BH <sub>4</sub> ) <sub>2</sub> Open
Nanosizing effects and role of additives in the decomposition of Mg(BH 4 ) 2 were studied by DFT modelling. Decomposition is favoured at the nanoscale with respect to the bulk along with a major catalytic effect of Ni compared to Cu.
View article: Synthesis of amine derivatives from furoin and furil over a Ru/Al<sub>2</sub>O<sub>3</sub> catalyst
Synthesis of amine derivatives from furoin and furil over a Ru/Al<sub>2</sub>O<sub>3</sub> catalyst Open
The direct/reductive amination of carbohydrate-based furoin and furil with NH 3 /H 2 was investigated to access amine derivatives.
View article: Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin
Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin Open
Melatonin/β-cyclodextrin complex was studied by means of experimental and computational techniques to optimize the release of the drug over time in the human body.
View article: Disclosing the true atomic structure of {001} facets in shape-engineered TiO<sub>2</sub> anatase nanoparticles
Disclosing the true atomic structure of {001} facets in shape-engineered TiO<sub>2</sub> anatase nanoparticles Open
Combining IR spectroscopy and DFT modelling, we show that in shape-engineered TiO 2 anatase nanoparticles capping agents’ thermal removal leads to a reconstruction of {001} facets compatible with the “add-oxygen” and not with the “add-mole…
View article: Experimental and theoretical studies of the LiBH<sub>4</sub>–LiI phase diagram
Experimental and theoretical studies of the LiBH<sub>4</sub>–LiI phase diagram Open
The hexagonal structure of LiBH 4 at room temperature can be stabilised by substituting the BH 4 − anion with I − , leading to high Li-ion conductive materials.
View article: Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study
Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study Open
Cyclodextrins (CDs) constitute a class of cyclic oligosaccharides that are well recognized and largely applied in the drug delivery field, thanks to their biocompatibility, low cost, and the possibility to be derivatized in order to tune a…
View article: Adsorption of HCN on cosmic silicates
Adsorption of HCN on cosmic silicates Open
This Supporting Material contains the fractional coordinates of DFT optimized structures of: _ Forsterite bulk _ The six forsterite surfaces treated in this work _ The 16 HCN-forsterite adsorption complexes _The stationary points for the a…
View article: Adsorption of HCN on cosmic silicates
Adsorption of HCN on cosmic silicates Open
This Supporting Material contains the fractional coordinates of DFT optimized structures of: _ Forsterite bulk _ The six forsterite surfaces treated in this work _ The 16 HCN-forsterite adsorption complexes _The stationary points for the a…
View article: Computational Study on the Water Corrosion Process at Schreibersite (Fe<sub>2</sub>NiP) Surfaces: from Phosphide to Phosphates
Computational Study on the Water Corrosion Process at Schreibersite (Fe<sub>2</sub>NiP) Surfaces: from Phosphide to Phosphates Open
Phosphorus (P) is a fundamental element for whatever form of life, in the same way as the other biogenic macroelements (SONCH). The prebiotic origin of P is still a matter of debate, as the phosphates present on earth are trapped in almost…
View article: A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin
A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin Open
Melatonin is a neurohormone that ameliorates many health conditions when it is administered as a drug, but its drawbacks are its oral and intravenous fast release. To overcome the limitations associated with melatonin release, cyclodextrin…
View article: Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study
Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study Open
HCN/forsterite interactions are present in many environments of the interstellar medium, leading to both molecular and dissociative HCN adsorptions, by means of its catalytic surface sites.
View article: A Combined Experimental and Theoretical Study on Inclusion Complexation of Β-Cyclodextrin with Melatonin Via Nano Spray Drying
A Combined Experimental and Theoretical Study on Inclusion Complexation of Β-Cyclodextrin with Melatonin Via Nano Spray Drying Open
View article: A Combined Experimental and Theoretical Study on Inclusion Complexation of Β-Cyclodextrin with Melatonin Via Nano Spray Drying
A Combined Experimental and Theoretical Study on Inclusion Complexation of Β-Cyclodextrin with Melatonin Via Nano Spray Drying Open
View article: Molecular recognition between membrane epitopes and nearly free surface silanols explains silica membranolytic activity
Molecular recognition between membrane epitopes and nearly free surface silanols explains silica membranolytic activity Open
Inhaled crystalline silica causes inflammatory lung diseases, but the mechanism for its unique activity compared to other oxides remains unclear, preventing the development of potential therapeutics. Here, the molecular recognition mechani…
View article: Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations
Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations Open
This work reports for the first time a quantum mechanical study of the interactions of a model benzodiazepine drug, i.e., nitrazepam, with various models of amorphous silica surfaces, differing in structural and interface properties. The i…
View article: Water Interaction with Fe <sub>2</sub> NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective
Water Interaction with Fe <sub>2</sub> NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective Open
Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO4 3-). However, there are still open questions about the origin of this …
View article: Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective
Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective Open
Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO43-). However, there are still open questions about the origin of this specific element and on…
View article: On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods
On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods Open
Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal rhythms (reproduction, fattening, molting, etc.). Unfortunat…
View article: Solid-State Hydrogen Storage Systems and the Relevance of a Gender Perspective
Solid-State Hydrogen Storage Systems and the Relevance of a Gender Perspective Open
This paper aims at addressing the exploitation of solid-state carriers for hydrogen storage, with attention paid both to the technical aspects, through a wide review of the available integrated systems, and to the social aspects, through a…
View article: GFN2-xTB structures of iCOM adsorbed on a cluster model of water molecules derived from a periodic model of crystalline ice
GFN2-xTB structures of iCOM adsorbed on a cluster model of water molecules derived from a periodic model of crystalline ice Open
This dataset contains the atomic coordinates in the .xyz format of the GFN2-xTB optimized structures of 20 iCOMs adsorbed at the surface of a cluster of 84 water molecules mimicking the periodic model of crystalline water icy grain as desc…
View article: GFN2-xTB structures of iCOM adsorbed on a cluster model of water molecules derived from a periodic model of crystalline ice
GFN2-xTB structures of iCOM adsorbed on a cluster model of water molecules derived from a periodic model of crystalline ice Open
This dataset contains the atomic coordinates in the .xyz format of the GFN2-xTB optimized structures of 20 iCOMs adsorbed at the surface of a cluster of 84 water molecules mimicking the periodic model of crystalline water icy grain as desc…