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Phase transitions of methane using molecular dynamics simulations.
Using a short ranged Lennard-Jones interaction and a long ranged electrostatic potential, CH4 under high pressure was modeled. Molecular dynamics simulations on small clusters (108 and 256 molecules)Expand
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Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods.
Entropy of binding constitutes a major, and in many cases a detrimental, component of the binding affinity in biomolecular interactions. While the enthalpic part of the binding free energy is easierExpand
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COLLISION-INDUCED LIGHT SCATTERING BY ISOTROPIC MOLECULES : THE ROLE OF THE QUADRUPOLE POLARIZABILITY
Abstract The contribution of the quadrupole polarizability C to the long-range polarizability of two interacting isotropic molecules is specified. Its role is seen to be important for the intensityExpand
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Search for a multiproperty empirical intermolecular potential for XeSF6
An approximate anisotropic intermolecular potential for the Xe–SF6 interaction is developed by fitting the Morse–Morse–Morse–Spline–Van der Waals potential form to interaction virial coefficient,Expand
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Perturber dependence of the collision-induced light scattering by SF6 and CF4
The two-body collision-induced light scattering spectra of pure SF6 and CF4 and of their mixtures with inert gases have been measured at 295K. The data were compared with calculations of the spectralExpand
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THREE-BODY CORRELATION SPECTRA FROM COLLISION-INDUCED LIGHT SCATTERING BY SF6 AND CF4
New data on the three-body correlation spectra obtained from collision-induced light scattering by SF6 and CF4 at 295 K are reported. The experimental zeroth and second moments are compared withExpand
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Collision-induced light scattering by isotropic molecules: The role of the quadrupole polarizability
The contribution of the quadrupole polarizability C to the long-range polarizability of two interacting isotropic molecules is specified. Its role is seen to be important for the intensity of theExpand
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Contributions of multipolar polarizabilities to the isotropic and anisotropic light scattering induced by molecular interactions in gaseous methane.
The binary isotropic and anisotropic collision-induced light scattering spectra of gaseous methane at room temperature are analyzed in terms of a recent ab initio intermolecular potential andExpand
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Birnbaum-Cohen lineshape description of the collision-induced light scattering by CH4
Abstract The Birnbaum-Cohen lineshape function for collision-induced spectra, as modified by Frommhold, is applied to collision-induced translational scattering by CH4. Accord with the experiments isExpand
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Induced rotational Raman scattering and the dipole-octopole polarizability of SF6
Abstract The collision-induced depolarized light scattering spectrum of SF 6 is measured in the frequency range 0–100 cm −1 at pressures of 11.6 to 19 atm at 295 K. Induced rotational RamanExpand
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