分子的拓扑原子位移、Kirchhoff指数和Wiener指数
Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules
摘要：
我们提供了一个物理解释的基尔霍夫指数的任何分子以及维纳指数的无环的。为了这个目的，我们使用了一个局部顶点不变量，它是从第一原理获得的，并描述了由于原子从其平衡位置的小振动/振荡的原子位移。此外，我们表明，拓扑原子位移与温度因子（B因子）的原子通过X射线晶体学获得的有机分子和生物大分子。
英文摘要：
We provide a physical interpretation of the Kirchhoff index of any molecules as well as of the Wiener index of acyclic ones. For the purpose, we use a local vertex invariant that is obtained from first principles and describes the atomic displacements due to small vibrations/oscillations of atoms from their equilibrium positions. In addition, we show that the topological atomic displacements correlate with the temperature factors (B-factors) of atoms obtained by X-ray crystallography for both organic molecules and biological macromolecules.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
