Properties of an atom–bond additive representation of the interaction for benzene–argon clusters

Albertı́, M.; Castro, A. De; Laganá, Antonio; Pirani, Fernando; Porrini, Massimiliano; Cappelletti, David

doi:10.1016/j.cplett.2004.05.035

Cited by 45 publications

(50 citation statements)

References 29 publications

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“…This feature was explained assuming that the second RG atom is symetrically located with respect to the first one, according to a (1,1) geometry. Evidences of the existence of different stable conformers for Ar N -benzene clusters [32,38,39] have been accompanied by the investigation of the corresponding isomer dynamics when the system explores one or another configuration [40]. Red-shifted absorption bands were assigned to Ar N -perylene aggregates with different stabilization energies [41].…”

Section: Introductionmentioning

confidence: 99%

Comparative investigation of pure and mixed rare gas atoms on coronene molecules

Rodríguez‐Cantano

Bartolomei

Hernández

et al. 2017

The Journal of Chemical Physics

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Clusters formed by the combination of rare gas (RG) atoms of He, Ne, Ar, and Kr on coronene have been investigated by means of a basin-hopping algorithm and path integral Monte Carlo calculations at T = 2 K. Energies and geometries have been obtained and the role played by the specific RG-RG and RG-coronene interactions on the final results is analysed in detail. Signatures of diffuse behavior of the He atoms on the surface of the coronene are in contrast with the localization of the heavier species, Ar and Kr. The observed coexistence of various geometries for Ne suggests the motion of the RG atoms on the multi-well potential energy surface landscape offered by the coronene. Therefore, the investigation of different clusters enables a comparative analysis of localized versus non-localized features. Mixed Ar-He-coronene clusters have also been considered and the competition of the RG atoms to occupy the docking sites on the molecule is discussed. All the obtained information is crucial to assess the behavior of coronene, a prototypical polycyclic aromatic hydrocarbon clustering with RG atoms at a temperature close to that of interstellar medium, which arises from the critical balance of the interactions involved.

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Section: Introductionmentioning

confidence: 99%

Comparative investigation of pure and mixed rare gas atoms on coronene molecules

Rodríguez‐Cantano

Bartolomei

Hernández

et al. 2017

The Journal of Chemical Physics

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“…The investigation is aimed at constructing the state diagram of propane in an a priori fashion using two different definitions of the force field [18]: the OPLS/AMBER all-atoms potential [19] and the more recently proposed atom-bond potential [20,21].…”

Section: The Bench Runsmentioning

confidence: 99%

A priori molecular virtual reality on EGEE grid

Laganá

Gervasi

2009

Int J of Quantum Chemistry

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ABSTRACT:Computer simulations of the properties of processes and materials are becoming increasingly necessary in several technological and environmental studies. This implies a growing demand of computing resources that severely exploits Grid environments in terms of sustainability and reliability of the infrastructure. For this purpose, we have established a Virtual Organization, called CompChem, committed to deploy on the EGEE production Grid applications relevant to the activities of the Molecular and Matter Sciences and Technologies Community. These applications are based on a distributed usage of distributed suites of programs. CompChem has started its Grid activities with the assemblage of an atom diatom reactive scattering prototype simulator for molecular beam apparatuses. At present, the simulator is being extended to deal with large systems. This has prompted a dramatic change in the used theoretical approaches and computational algorithms as well as a development of new paradigms to describe and represent molecular and matter structures and properties. Furthermore, we have implemented a Web Service aimed at interfacing the simulation environment running on the Grid with a Virtual Reality client environment, in which the user can set up the operating conditions of the simulation and exploit its outcomes.

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“…The starting point was taken to be the equilibrium configuration of the various clusters (with and without solvation) in which a small amount of kinetic energy, corresponding to an extremely low temperature (the instantaneous temperature is calculated at each step from the expression T = 2E k /k B f, with E k being the kinetic energy, k B the Boltzmann constant and f the number of degrees of freedom of the system), was injected. As in previous studies the benzene was treated as a rigid body [17][18][19][20]22]. A time step of 1 fs was used in all simulations.…”

Section: The Computational Tools and Proceduresmentioning

confidence: 99%

“…These efforts led to the formulation of a functional representation of the non electrostatic term of the interaction, of general validity for atom-polyatomic molecule systems, as a combination of atom-molecular bond contributions [17][18][19][20]. Starting from the atom-molecular bond additive representation of the interaction in bzAr n clusters [17,18], the PES's for K + -bz [19] and Cl À -bz [20] clusters solvated by Ar atoms were constructed by introducing the contributions due to the induction (ioninduced dipole interaction) and to the electrostatic term (i.e. ion-molecular charge distribution interaction), absent in the bz-Ar n systems.…”

Section: Introductionmentioning

confidence: 99%