Search Results - "Pacifici, Leonardo"

Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures by Apriliyanto, Yusuf Bramastya, Faginas-Lago, Noelia, Evangelisti, Stefano, Bartolomei, Massimiliano, Leininger, Thierry, Pirani, Fernando, Pacifici, Leonardo, Lombardi, Andrea

“…The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this…”
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An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis by Rosi, Marzio, Skouteris, Dimitris, Balucani, Nadia, Nappi, Caterina, Faginas Lago, Noelia, Pacifici, Leonardo, Falcinelli, Stefano, Stranges, Domenico

“…Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a…”
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A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics by Martí, Carles, Laganà, Antonio, Pacifici, Leonardo, Pirani, Fernando, Coletti, Cecilia

“…[Display omitted] •Long range potential influences reaction probabilities and the efficiency of energy transfer processes.•Effect of long range potential…”
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Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas by Lombardi, Andrea, Faginas-Lago, Noelia, Pacifici, Leonardo, Costantini, Alessandro

“…We present extended applications of an established theoretical and computational machinery suitable for the study of the dynamics of CO2+CO2 collisions,…”
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A quantum-classical study of the OH+H2 reactive and inelastic collisions by Martí, Carles, Pacifici, Leonardo, Laganà, Antonio, Coletti, Cecilia

“…[Display omitted] •Good agreement between QC results and both full quantum calculations and experiment.•Reactivity promoted by H2 vibrational excitation; this…”
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Multilayer Graphtriyne Membranes for Separation and Storage of CO[sub.2]: Molecular Dynamics Simulations of Post-Combustion Model Mixtures by Apriliyanto, Yusuf Bramastya, Faginas-Lago, Noelia, Evangelisti, Stefano, Bartolomei, Massimiliano, Leininger, Thierry, Pirani, Fernando, Pacifici, Leonardo, Lombardi, Andrea

“…The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this…”
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A high-level ab initio study of the N2 + N2 reaction channel by Pacifici, Leonardo, Verdicchio, Marco, Lago, Noelia Faginas, Lombardi, Andrea, Costantini, Alessandro

“…A new six‐dimensional (6D) global potential energy surface (PES) is proposed for the full range description of the interaction of the N2(1Σg+)+N2(1Σg+) system…”
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A high‐level ab initio study of the N 2 + N 2 reaction channel by Pacifici, Leonardo, Verdicchio, Marco, Lago, Noelia Faginas, Lombardi, Andrea, Costantini, Alessandro

“…A new six‐dimensional (6D) global potential energy surface (PES) is proposed for the full range description of the interaction of the system governing…”
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A Dynamics Investigation of the C + CH + → C 2 + + H Reaction on an ab Initio Bond-Order-Like Potential by Pacifici, Leonardo, Pastore, Mariachiara, Garcia, Ernesto, Laganà, Antonio, Rampino, Sergio

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A Dynamics Investigation of the C + CH+ → C2 + + H Reaction on an ab Initio Bond-Order-Like Potential by Pacifici, Leonardo, Pastore, Mariachiara, Garcia, Ernesto, Laganà, Antonio, Rampino, Sergio

“…We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to the end of performing a dynamics investigation of the C (3P0) + CH+ (X…”
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A quantum-classical study of the OH + H 2 reactive and inelastic collisions by Martí, Carles, Pacifici, Leonardo, Laganà, Antonio, Coletti, Cecilia

“…We carried out a study of OH + H 2 scattering using a quantum-classical method, treating quantally vibrations and classically both translations and rotations…”
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Quantum reactive scattering on innovative computing platforms by Pacifici, Leonardo, Nalli, Danilo, Laganà, Antonio

“…The possibility of implementing quantum reactive scattering programs on cheap platforms, originally used for graphic purposes only, has been investigated using…”
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Modeling of Energy Transfer From Vibrationally Excited CO 2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas by Lombardi, Andrea, Faginas-Lago, Noelia, Pacifici, Leonardo, Costantini, Alessandro

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An innovative synergistic grid approach to the computational study of protein aggregation mechanisms by Faginas-Lago, Noelia, Albertí, Margarita, Costantini, Alessandro, Laganà, Antonio, Lombardi, Andrea, Pacifici, Leonardo

“…Thanks to the advances in grid technologies, we are able to propose here an evolution of our molecular simulator that, when moving to larger systems, instead…”
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Modeling of Energy Transfer From Vibrationally Excited CO sub(2) Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas by Lombardi, Andrea, Faginas-Lago, Noelia, Pacifici, Leonardo, Costantini, Alessandro

“…We present extended applications of an established theoretical and computational machinery suitable for the study of the dynamics of CO sub(2)+CO sub(2)…”
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A high-level ab initio study of the N^sub 2^ + N^sub 2^ reaction channel by Pacifici, Leonardo, Verdicchio, Marco, Lago, Noelia Faginas, Lombardi, Andrea, Costantini, Alessandro

“…A new six-dimensional (6D) global potential energy surface (PES) is proposed for the full range description of the interaction of the ... system governing…”
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Not Available by Pacifici, Leonardo, Pastore, Mariachiara, Garcia, Ernesto, Laganà, Antonio, Rampino, Sergio

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Time-dependent wavepacket calculations for the system on a LEPS surface: inelastic and reactive probabilities by Skouteris, Dimitris, Pacifici †, Leonardo, Laganà ‡, Antonio

“…A time-dependent wavepacket program has been used to determine rotationally and vibrationally inelastic and reactive probabilities for collisions between a N…”
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A Nonorthogonal Coordinate Approach to Atom-Diatom Parallel Reactive Scattering Calculations by Laganà, Antonio, Crocchianti, Stefano, Faginas Lago, Noelia, Pacifici, Leonardo, Ferraro, Gianni

“…Computational approaches to the evaluation of the reactive scattering properties of atom- diatom reactions are revisited. The aim is to exploit both the use of…”
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An alternative distribution model for the Molecular Dynamics study of liquid Propane on a grid platform by Costantini, A., Lagana, A., Pacifici, L., Gervasi, O.

“…The density of liquid propane has been estimated using molecular dynamics calculations performed on the EGEE-Grid distributed platform and adopting an…”
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