Search Results - "Albertí, Margarita"

Rare Gas−Benzene−Rare Gas Interactions: Structural Properties and Dynamic Behavior by Albertí, Margarita

“…In the present work, some static and dynamic properties of trimers containing one benzene molecule and two rare gas atoms are investigated. These trimers can…”
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Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates by Albertí, Margarita, Lago, Noelia Faginas

“…The competitive solvation of the potassium ion by benzene and water is investigated at molecular level by means of Molecular Dynamics simulations on the K +…”
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Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters by Albertí, Margarita, Aguilar, Antonio, Pirani, Fernando

“…The present investigation on some ternary M+−benzene−X− aggregates follows previous studies concerning the binary, M+−benzene (M = Li, Na, K, Rb, Cs) and…”
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Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study by Faginas-Lago, Noelia, Lombardi, Andrea, Albertí, Margarita

“…Recently formulated intermolecular potentials for the N-methylacetamide-water system have been used to model the hydrogen-bond like interactions in classical…”
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Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions by Albertí, Margarita, Pirani, Fernando

“…The semiempirical methodology, introduced to describe noncovalent intermolecular interactions in atom/ion–molecule systems, is here extended to investigate a…”
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Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study by Albertí, Margarita, Aguilar, Antonio, Lucas, Josep M, Pirani, Fernando, Coletti, Cecilia, Re, Nazzareno

“…The detailed knowledge of the basic aspects of molecular interactions and the representation of the involved potential energy surface in a proper analytical…”
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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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A molecular dynamics study of the distribution of molecular hydrogen physisorbed on single walled carbon nanotubes by Huarte-Larrañaga, Fermín, Albertí, Margarita

“…The physisorption of hydrogen molecules in ( n,0) SWNTs and the distribution of the adsorbate molecules is studied using molecular dynamics. Molecular dynamics…”
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A molecular dynamics study of sodium dodecyl sulfate-methane system in water using the improved lennard jones formulation by Costantini, Alessandro, Albertí, Margarita, Fernando Pirani, Laganà, Antonio

“…The behavior of the sodium dodecyl sulfate (SDS)‐methane system in water has been investigated using molecular dynamics calculations performed on a local…”
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Potassium ion surrounded by aromatic rings: molecular dynamics of the first solvation shell by Albertí, Margarita, Aguilar, Antonio, Marques, Jorge M. C.

“…We study the potassium ion in non-polar environments due to the interaction with aromatic rings, which is relevant to get insight on the selectivity of several…”
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A 3D-analysis of cluster formation and dynamics of the X(-)-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms by Albertí, Margarita, Huarte-Larrañaga, Fermín, Aguilar, Antonio, Lucas, José M, Pirani, Fernando

“…The specific influence of X(-) ions (X = F,Cl, Br, I) in the solvation process of halide-benzene (X(-)-Bz) ionic heterodimers by Ar atoms is investigated by…”
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A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles by Cervellera, Víctor Rojas, Albertí, Margarita, Huarte-larrañaga, Fermín

“…The physisorption of air in single‐walled carbon nanotubes (SWNTs) is studied employing molecular dynamics. The effect of the nanotube diameter in the gas…”
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An ab initio theoretical approach to the gas phase decomposition of C3H7+ produced in ground state Li+ + i-C3H7Cl collisions by Lucas, Jose Maria, de Andrés, Jaime, Albertí, Margarita, Bofill, Josep Maria, Aguilar-Navarro, Antonio

“…A theoretical study of the potential energy surface (PES) for the decomposition of the i‐C3H 7+ cation has been done at RHF/MP2 level. In a previous study on…”
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An ab initio theoretical approach to the gas phase decomposition of C 3 H 7 + produced in ground state Li + + i ‐C 3 H 7 Cl collisions by Lucas, Jose Maria, de Andrés, Jaime, Albertí, Margarita, Bofill, Josep Maria, Aguilar‐Navarro, Antonio

“…Abstract A theoretical study of the potential energy surface (PES) for the decomposition of the i ‐C 3 H cation has been done at RHF/MP2 level. In a previous…”
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Energy mode effectiveness and tunnelling in triatomic reactions: the energy threshold for the Mg+FH→MgF+H reaction by Huarte-Larrañaga, Fermı́n, Giménez, Xavier, Albertı́, Margarita, Aguilar, Antonio, Laganà, Antonio, Alvariño, José Maria

“…An approximate three-dimensional quantum approach has been adopted to investigate threshold effects for the Mg+FH→MgF+H reaction and their dependence upon…”
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Dynamics of Excited Rare-Gas Atoms with Halide Molecules:  The Ar(3P) + ClF → ArCl + F, ArF + Cl Reaction by Sogas, Joan, Albertí, Margarita, Giménez, Xavier, Aguilar, Antonio

“…The product species originating from the interaction between metastable Ar atoms and the ClF molecules were studied using theoretical (structure and dynamics)…”
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Angular momenta correlation in kinematically constrained reactions. II. Application to the B + OH → BO + H system by ALBERTI, MARGARITA, GIMENEZ, XAVIER, AGUILAR, ANTONIO, URENA, ANGEL GONZALEZ

“…Extensive quasi-classical trajectory (QCT) calculations have been carried out to study the disposal of both rotational and orbital angular momentum in the B +…”
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Cross-sections exhibiting quantum resonances: the B+OH case by Giménez, Xavier, Huarte-Larrañaga, Fermı́n, Grande, Xavier, Yolanda Quirós, Albertı&#x0301, Margarita, Aguilar, Antonio

“…Extensive theoretical quantum-mechanical calculations are reported for the cross-section and related dynamical quantities of the B+OH→BO+H reaction, on a…”
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