Sfoglia per Autore
A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces
2020-01-01 Pantaleone, Stefano; Salvini, Clara; Zamirri, Lorenzo; Signorile, Matteo; Bonino, Francesca; Ugliengo, Piero
Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling
2020-01-01 Signorile, Matteo; Pantaleone, Stefano; Balucani, Nadia; Bonino, Francesca; Martra, Gianmario; Ugliengo, Piero
Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces
2020-01-01 Enrique-Romero J.; Alvarez-Barcia S.; Kolb F.J.; Rimola A.; Ceccarelli C.; Balucani N.; Meisner J.; Ugliengo P.; Lamberts T.; Kastner J.
ALMA chemical survey of disk-outflow sources in Taurus (ALMA-DOT): IV. Thioformaldehyde (H2CS) in protoplanetary discs: Spatial distributions and binding energies
2020-01-01 Codella C.; Podio L.; Garufi A.; Perrero J.; Ugliengo P.; Fedele D.; Favre C.; Bianchi E.; Ceccarelli C.; Mercimek S.; Bacciotti F.; Rygl K.L.J.; Testi L.
Seeds of Life in Space (SOLIS): VII. Discovery of a cold dense methanol blob toward the L1521F VeLLO system
2020-01-01 Favre C.; Vastel C.; Jimenez-Serra I.; Quenard D.; Caselli P.; Ceccarelli C.; Chacon-Tanarro A.; Fontani F.; Holdship J.; Oya Y.; Punanova A.; Sakai N.; Spezzano S.; Yamamoto S.; Neri R.; Lopez-Sepulcre A.; Alves F.; Bachiller R.; Balucani N.; Bianchi E.; Bizzocchi L.; Codella C.; Caux E.; De Simone M.; Enrique Romero J.; Dulieu F.; Feng S.; Jaber Al-Edhari A.; Lefloch B.; Ospina-Zamudio J.; Pineda J.; Podio L.; Rimola A.; Segura-Cox D.; Sims I.R.; Taquet V.; Testi L.; Theule P.; Ugliengo P.; Vasyunin A.I.; Vazart F.; Viti S.; Witzel A.
On the Surface Acid-Base Properties of Amorphous and Crystalline Mg2SiO4 as Probed by Adsorbed CO, CO2, and CD3CN
2020-01-01 Signorile M.; Zamirri L.; Tsuchiyama A.; Ugliengo P.; Bonino F.; Martra G.
Modeling Interstellar Amorphous Solid Water Grains by Tight-Binding Based Methods: Comparison Between GFN-XTB and CCSD(T) Results for Water Clusters
2020-01-01 Germain A.; Ugliengo P.
Chemical Desorption versus Energy Dissipation: Insights from Ab Initio Molecular Dynamics of HCO· Formation
2020-01-01 Pantaleone S.; Enrique-Romero J.; Ceccarelli C.; Ugliengo P.; Balucani N.; Rimola A.
The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles
2020-01-01 Onofri S.; Balucani N.; Barone V.; Benedetti P.; Billi D.; Balbi A.; Brucato J.R.; Cobucci-Ponzano B.; Costanzo G.; Rocca N.L.; Moracci M.; Saladino R.; Vladilo G.; Albertini N.; Battistuzzi M.; Bloino J.; Botta L.; Casavecchia P.; Cassaro A.; Claudi R.; Cocola L.; Coduti A.; Di Donato P.; Di Mauro E.; Dore L.; Falcinelli S.; Fulle M.; Ivanovski S.; Lombardi A.; Mancini G.; Maris M.; Maurelli L.; Murante G.; Negri R.; Pacelli C.; Pagano I.; Piccinino D.; Poletto L.; Prantera G.; Puzzarini C.; Rampino S.; Ripa C.; Rosi M.; Sanna M.; Selbmann L.; Silva L.; Skouteris D.; Strazzulli A.; Tasinato N.; Timperio A.M.; Tozzi A.; Tozzi G.P.; Trainotti L.; Ugliengo P.; Vaccaro L.; Zucconi L.
Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab initio calculations
2020-01-01 Ferrero S.; Zamirri L.; Ceccarelli C.; Witzel A.; Rimola A.; Ugliengo P.
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!
2020-01-01 Cutini M.; Maschio L.; Ugliengo P.
Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles
2020-01-01 Pavan, Cristina; Santalucia, Rosangela; Leinardi, Riccardo; Fabbiani, Marco; Yakoub, Yousof; Uwambayinema, Francine; Ugliengo, Piero; Tomatis, Maura; Martra, Gianmario; Turci, Francesco; Lison, Dominique; Fubini, Bice
Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping
2019-01-01 Cutini M.; Pantaleone S.; Ugliengo P.
Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency
2019-01-01 Zamirri, Lorenzo; Pantaleone, Stefano; Ugliengo, Piero
What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains?
2019-01-01 Zamirri L.; MacIa Escatllar A.; Marinoso Guiu J.; Ugliengo P.; Bromley S.T.
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
2019-01-01 Cutini, Michele; Civalleri, Bartolomeo; Ugliengo, Piero*
Silicate-mediated interstellar water formation: A theoretical study
2019-01-01 Molpeceres, Germán; Rimola, Albert*; Ceccarelli, Cecilia; Kästner, Johannes; Ugliengo, Piero; Maté, Belén
Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations
2019-01-01 Cutini M.; Bocus M.; Ugliengo P.
Quantum Mechanical Investigations on the Formation of Complex Organic Molecules on Interstellar Ice Mantles. Review and Perspectives
2019-01-01 Zamirri L.; Ugliengo P.; Ceccarelli C.; Rimola A.
Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies
2019-01-01 Rimola, Albert*; Sodupe, Mariona; Ugliengo, Piero
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces | 2020 | Pantaleone, Stefano; Salvini, Clara; Zamirri, Lorenzo; Signorile, Matteo; Bonino, Francesca; Ugliengo, Piero | |
| Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling | 2020 | Signorile, Matteo; Pantaleone, Stefano; Balucani, Nadia; Bonino, Francesca; Martra, Gianmario; Ugliengo, Piero | |
| Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces | 2020 | Enrique-Romero J.; Alvarez-Barcia S.; Kolb F.J.; Rimola A.; Ceccarelli C.; Balucani N.; Meisner J.; Ugliengo P.; Lamberts T.; Kastner J. | |
| ALMA chemical survey of disk-outflow sources in Taurus (ALMA-DOT): IV. Thioformaldehyde (H2CS) in protoplanetary discs: Spatial distributions and binding energies | 2020 | Codella C.; Podio L.; Garufi A.; Perrero J.; Ugliengo P.; Fedele D.; Favre C.; Bianchi E.; Ceccarelli C.; Mercimek S.; Bacciotti F.; Rygl K.L.J.; Testi L. | |
| Seeds of Life in Space (SOLIS): VII. Discovery of a cold dense methanol blob toward the L1521F VeLLO system | 2020 | Favre C.; Vastel C.; Jimenez-Serra I.; Quenard D.; Caselli P.; Ceccarelli C.; Chacon-Tanarro A.; Fontani F.; Holdship J.; Oya Y.; Punanova A.; Sakai N.; Spezzano S.; Yamamoto S.; Neri R.; Lopez-Sepulcre A.; Alves F.; Bachiller R.; Balucani N.; Bianchi E.; Bizzocchi L.; Codella C.; Caux E.; De Simone M.; Enrique Romero J.; Dulieu F.; Feng S.; Jaber Al-Edhari A.; Lefloch B.; Ospina-Zamudio J.; Pineda J.; Podio L.; Rimola A.; Segura-Cox D.; Sims I.R.; Taquet V.; Testi L.; Theule P.; Ugliengo P.; Vasyunin A.I.; Vazart F.; Viti S.; Witzel A. | |
| On the Surface Acid-Base Properties of Amorphous and Crystalline Mg2SiO4 as Probed by Adsorbed CO, CO2, and CD3CN | 2020 | Signorile M.; Zamirri L.; Tsuchiyama A.; Ugliengo P.; Bonino F.; Martra G. | |
| Modeling Interstellar Amorphous Solid Water Grains by Tight-Binding Based Methods: Comparison Between GFN-XTB and CCSD(T) Results for Water Clusters | 2020 | Germain A.; Ugliengo P. | |
| Chemical Desorption versus Energy Dissipation: Insights from Ab Initio Molecular Dynamics of HCO· Formation | 2020 | Pantaleone S.; Enrique-Romero J.; Ceccarelli C.; Ugliengo P.; Balucani N.; Rimola A. | |
| The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles | 2020 | Onofri S.; Balucani N.; Barone V.; Benedetti P.; Billi D.; Balbi A.; Brucato J.R.; Cobucci-Ponzano B.; Costanzo G.; Rocca N.L.; Moracci M.; Saladino R.; Vladilo G.; Albertini N.; Battistuzzi M.; Bloino J.; Botta L.; Casavecchia P.; Cassaro A.; Claudi R.; Cocola L.; Coduti A.; Di Donato P.; Di Mauro E.; Dore L.; Falcinelli S.; Fulle M.; Ivanovski S.; Lombardi A.; Mancini G.; Maris M.; Maurelli L.; Murante G.; Negri R.; Pacelli C.; Pagano I.; Piccinino D.; Poletto L.; Prantera G.; Puzzarini C.; Rampino S.; Ripa C.; Rosi M.; Sanna M.; Selbmann L.; Silva L.; Skouteris D.; Strazzulli A.; Tasinato N.; Timperio A.M.; Tozzi A.; Tozzi G.P.; Trainotti L.; Ugliengo P.; Vaccaro L.; Zucconi L. | |
| Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab initio calculations | 2020 | Ferrero S.; Zamirri L.; Ceccarelli C.; Witzel A.; Rimola A.; Ugliengo P. | |
| Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion! | 2020 | Cutini M.; Maschio L.; Ugliengo P. | |
| Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles | 2020 | Pavan, Cristina; Santalucia, Rosangela; Leinardi, Riccardo; Fabbiani, Marco; Yakoub, Yousof; Uwambayinema, Francine; Ugliengo, Piero; Tomatis, Maura; Martra, Gianmario; Turci, Francesco; Lison, Dominique; Fubini, Bice | |
| Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping | 2019 | Cutini M.; Pantaleone S.; Ugliengo P. | |
| Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency | 2019 | Zamirri, Lorenzo; Pantaleone, Stefano; Ugliengo, Piero | |
| What Can Infrared Spectra Tell Us about the Crystallinity of Nanosized Interstellar Silicate Dust Grains? | 2019 | Zamirri L.; MacIa Escatllar A.; Marinoso Guiu J.; Ugliengo P.; Bromley S.T. | |
| Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites | 2019 | Cutini, Michele; Civalleri, Bartolomeo; Ugliengo, Piero* | |
| Silicate-mediated interstellar water formation: A theoretical study | 2019 | Molpeceres, Germán; Rimola, Albert*; Ceccarelli, Cecilia; Kästner, Johannes; Ugliengo, Piero; Maté, Belén | |
| Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations | 2019 | Cutini M.; Bocus M.; Ugliengo P. | |
| Quantum Mechanical Investigations on the Formation of Complex Organic Molecules on Interstellar Ice Mantles. Review and Perspectives | 2019 | Zamirri L.; Ugliengo P.; Ceccarelli C.; Rimola A. | |
| Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies | 2019 | Rimola, Albert*; Sodupe, Mariona; Ugliengo, Piero |
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