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Electronic structure-based explicit polarization

The Electronic Structure-Based Explicit Polarization (X-Pol) Potential... [Pg.86]

Gao and coworkers proposed the X-Pol framework by combining the fragment-based electronic structure theory with a molecular mechanical force field. Unlike the traditional force fields, X-Pol does not require bond stretching, angle, and torsion terms because they are represented explicitly by quantum mechanics. The polarization and charge transfer between fragments are also evaluated quantum mechanically. Furthermore, X-Pol can be used to model chemical reactions. [Pg.60]

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Based Electronics

Electron polarization

Electronic-based

Explicitness

Polar structure

Polarization electronic

Polarization structural

Polarized structure

Structural polarity

The Electronic Structure-Based Explicit Polarization (X-Pol) Potential

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