Nonbonded force field parameters for organic compounds

Article Abstract:

A study investigated the non-bonded interactions for organic functional groups. It derived a set on non-bonded force field parameters consisting of Van der Waals coefficients and atomic partial charges covering a broad range of organic functional groups by fitting the lattice energies of 34 crystals, structures of 136 crystals and the gas phase dipole moments of 63 molecules. The values of the resulting parameters were reported for 16 atom types. Other experimental results are presented.

Models, Analysis, Usage, Mathematical models, Molecular structure, Crystals, Crystal structure, Molecular dynamics, Organic compounds, Chemistry, Analytic, Analytical chemistry, Crystal lattices

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Conducting-probe AFM nanoscale Joule heating yields charge-density-wave transition detection

Article Abstract:

Conducting probe AFM is used to study several layered transition-metal dichalogenides, which in turns helps in investigating the probe-mediated thermal processes likely to arise in the probe-substrate vicinity due to the high-current densities involved. This is an illustration of a new use of conducting probe AFM to examine solid-state bulk characteristics owing to a distinctive nanoscale Joule heating.

Science & research, Research, Observations, Thermal properties, Atomic force microscopy, Transition metal compounds, Structure, Charge density waves, Joule-Thomson effect

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