Search Results - "Polino, Daniela"

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study by Rizzi, Valerio, Polino, Daniela, Sicilia, Emilia, Russo, Nino, Parrinello, Michele

“…The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane (H3BNH3, AB) has attracted…”
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Combustion Chemistry via Metadynamics: Benzyl Decomposition Revisited by Polino, Daniela, Parrinello, Michele

“…Large polycyclic aromatic hydrocarbons (PAHs) are thought to be responsible for the formation of soot particles in combustion processes. However, there are…”
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Analysis of the Reactivity on the C7H6 Potential Energy Surface by Polino, Daniela, Famulari, Antonino, Cavallotti, Carlo

“…The reactivity and decomposition kinetics on the C7H6 potential energy surface (PES) were investigated, determining structures of stationary points at the…”
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Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles by Rapetti, Daniele, Delle Piane, Massimo, Cioni, Matteo, Polino, Daniela, Ferrando, Riccardo, Pavan, Giovanni M.

“…It is known that metal nanoparticles (NPs) may be dynamic and atoms may move within them even at fairly low temperatures. Characterizing such complex dynamics…”
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Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning by Cioni, Matteo, Delle Piane, Massimo, Polino, Daniela, Rapetti, Daniele, Crippa, Martina, Irmak, Ece Arslan, Van Aert, Sandra, Bals, Sara, Pavan, Giovanni M.

“…Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental…”
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Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition by Polino, Daniela, Parrinello, Michele

“…Aqueous solutions provide a medium for many important reactions in chemical synthesis, industrial processes, environmental chemistry, and biological functions…”
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Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water by Yang, Manyi, Bonati, Luigi, Polino, Daniela, Parrinello, Michele

“…[Display omitted] •Training machine learning potentials with active learning and metadynamics.•Ab-initio quality neural network potential for reactive events…”
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On the kinetics of the C5H5+C5H5 reaction by Cavallotti, Carlo, Polino, Daniela

“…The possibility that the reaction between two cyclopentadienyl radicals (cC5H5) may lead to the production of naphthalene has been the subject of considerable…”
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Fulvenallene Decomposition Kinetics by Polino, Daniela, Cavallotti, Carlo

“…While the decomposition kinetics of the benzyl radical has been studied in depth both from the experimental and the theoretical standpoint, much less is known…”
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The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111) by Bonati, Luigi, Polino, Daniela, Pizzolitto, Cristina, Biasi, Pierdomenico, Eckert, Rene, Reitmeier, Stephan, Schlögl, Robert, Parrinello, Michele

“…Dynamics has long been recognized to play an important role in heterogeneous catalytic processes. However, until recently, it has been impossible to study…”
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The role of dynamics in heterogeneous catalysis: Surface diffusivity and N 2 decomposition on Fe(111) by Bonati, Luigi, Polino, Daniela, Pizzolitto, Cristina, Biasi, Pierdomenico, Eckert, Rene, Reitmeier, Stephan, Schlögl, Robert, Parrinello, Michele

“…Dynamics has long been recognized to play an important role in heterogeneous catalytic processes. However, until recently, it has been impossible to study…”
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Identifying Slow Molecular Motions in Complex Chemical Reactions by Piccini, GiovanniMaria, Polino, Daniela, Parrinello, Michele

“…We have studied the cyclization reaction of deprotonated 4-chloro-1-butanethiol to tetrahydrothiophene by means of well-tempered metadynamics. To properly…”
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Analysis of Some Reaction Pathways Active during Cyclopentadiene Pyrolysis by Cavallotti, Carlo, Polino, Daniela, Frassoldati, Alessio, Ranzi, Eliseo

“…The cyclopentadienyl radical (cC5H5) is among the most stable radical species that can be generated during the combustion and pyrolysis of hydrocarbons and it…”
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How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media by Polino, Daniela, Grifoni, Emanuele, Rousseau, Roger, Parrinello, Michele, Glezakou, Vassiliki-Alexandra

“…CO2 has attracted considerable attention in recent years due to its role in the greenhouse effect and environmental management. While its reaction with water…”
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How Collective Phenomena Impact CO 2 Reactivity and Speciation in Different Media by Polino, Daniela, Grifoni, Emanuele, Rousseau, Roger, Parrinello, Michele, Glezakou, Vassiliki-Alexandra

“…CO has attracted considerable attention in recent years due to its role in the greenhouse effect and environmental management. While its reaction with water…”
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Predictive Theory for the Addition and Insertion Kinetics of 1CH2 Reacting with Unsaturated Hydrocarbons by Polino, Daniela, Klippenstein, Stephen J, Harding, Lawrence B, Georgievskii, Yuri

“…The reactions of singlet methylene, 1CH2, with unsaturated hydrocarbons are of considerable significance to the formation and growth of polycyclic aromatic…”
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Predictive Theory for the Addition and Insertion Kinetics of 1 CH 2 Reacting with Unsaturated Hydrocarbons by Polino, Daniela, Klippenstein, Stephen J., Harding, Lawrence B., Georgievskii, Yuri

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Analysis of the Reactivity on the C 7 H 6 Potential Energy Surface by Polino, Daniela, Famulari, Antonino, Cavallotti, Carlo

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The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study by Rizzi, Valerio, Polino, Daniela, Sicilia, Emilia, Russo, Nino, Parrinello, Michele

“…The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane (H3BNH3, AB) has attracted…”
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Predictive Theory for the Addition and Insertion Kinetics of super(1)CH sub(2) Reacting with Unsaturated Hydrocarbons by Polino, Daniela, Klippenstein, Stephen J, Harding, Lawrence B, Georgievskii, Yuri

“…The reactions of singlet methylene, super(1)CH sub(2), with unsaturated hydrocarbons are of considerable significance to the formation and growth of polycyclic…”
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