Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails
Volume: 16, Issue: 7, Pages: 4443 - 4453
Published: May 19, 2020
Abstract
For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of atomic and molecular systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the...
Paper Details
Title
Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails
Published Date
May 19, 2020
Volume
16
Issue
7
Pages
4443 - 4453
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