Noncovalent Attractions in Biomolecules
Van der Waals Interactions
MO Theory and Covalent Bonding
Chemical Bonds
Covalent Bonding and Lewis Structures
Intermolecular Forces
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Xin He1, Wenjian Liu1, Shubin Liu2,3
1Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong, 266237, China.
本研究引入了在密度函数理论中使用信息理论方法的新方法,以确定各种化学键. 这些能量描述器有助于区分共价,离子,金属和范德瓦尔斯相互作用.
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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