Importance of van der Waals interactions in QM/MM simulations

Article Abstract:

The importance of treating van der Waals interactions between the quantum mechanical (QM) and molecular mechanical (MM) atoms in hybrid QM/MM simulations is investigated. The study indicates that the efforts in improving the reliability of QM/MM methods for energetical properties in the condensed phase should focus on components other than van der Waals interactions between QM and MM atoms.

Quantum theory, Quantum mechanics, Atoms

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Correlation of polarizabilities with Van der Waals interactions in [pi]-systems

Article Abstract:

The Moller-Plesset (MP2) potential energy surface scans for benzene and two series of polycyclic aromatic hydrocarbons (PAHs) is described along with a qualitative description of [pi]-[pi] interactions between PAHs. The supermolecules series of benzene with n-polyacenes are considered to study the convergence of [pi]-[pi] interactions between PAHs when their size is considerably different.

United States, Polycyclic aromatic hydrocarbons

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Phenomenological models for the generic van der Waals equation of state and critical parameters

Article Abstract:

Phenomenological models for the generic van der waals equation of state are proposed for the subcritical regime of simple fluid by assuming empirical forms for the generic van der waals parameters A and B. It is shown that the quadratic and cubic models for A and B are shown to give good critical parameters.

Usage, Phenomenology, Parameter estimation

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