Charting Hydrogen Bond Anisotropy
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Interaction energies of hydrogen bonded dimers using quantum mechanics. Each dome is a systematic scan of interaction geometries, where a target molecule is kept fixed, and a probe is moved in spherical coordinates. Collectively, the positions of the probe look like a dome over the target molecule. There are about 2000 geometries in each dome. The goal is to see how the interaction energy depends on the geometry of the interaction.<br> <br>
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Zenodo创建时间：
2019-11-23
