Temperature and pressure dependence of the AMOEBA water model

Article Abstract:

AMOEBA is an atomic multippole-based model that treats dipole polarization explicitly. The parameters in this water model were derived from gas-phase and room temperature liquid properties, mainly the density and heat of vaporization. By comparing AMOEBA and a variant parameterization, AMOEBA-v, it is demonstrated that much of the anomalous behavior of water is closely related to its hydrogen bonding properties.

Influence, Observations, Water, Water chemistry, Hydrogen bonding, Hydrogen bonds, Thermal properties

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Molecular transport junctions: Asymmetry in inelastic tunneling processes

Article Abstract:

A possible mechanism for asymmetry in molecular inelastic electron tunneling spectroscopy (IETS) spectra under voltage reversal is demonstrated. In contrast to the usual asymmetry of current voltage characteristics, explained in terms of an asymmetric electrostatic potential profile across the junction at voltages of the order of the HOMO-LUMO gap, IETS experiments are done at much smaller biases.

Usage, Tunneling spectroscopy

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Polarizable atomic multiple water model for molecular mechanics simulation

Article Abstract:

A new classical empirical potential proposed for water uses a polarizable atomic multiple description of electrostatic interactions. The results are obtained for numerous properties, including cluster structures and energetics and bulk thermodynamic and structural measures.

Thermodynamics, Polarization (Electricity)

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