1、apt atomic charges = atomic polar tensor derived charges 就是分数电荷。2、这个分数电荷，是指电荷的带电量，是基本电荷电子的分数倍；3、但是这并不表示有比电子电量更小的带电体；4、分数电荷是一个净效应，net effect，total effect，overall effect，是由于形成分子的原子的分布不对称而在...
Charge analyses are to be carried out after configuration interaction involving reasonably large optimized basis sets. At this level, both the relative ordering and the magnitude of theoretical atomic charges in hydrocarbons are precisely those required for energy calculations of alkanes and alkenes ...
This charge distribution reflects the environment of the ionophore (i.e., the proximity of the ion and solvent) and we have tested this method on the association of K+ with 18-crown-6 in methanol. The charges of the oxygens that bind the ion become less negative as the ion is ...
A recently developed force field with fluctuating atomic charges has been parametrized to implement calculations for zinc complexes. The atomic charges are calculated by means of a semi-empirical quantum chemical method (bond polarization theory, BPT ). The major goal of this new force field is ...
It’s just 1.3 miles to the Hilton Atlanta and its famous subterranean Trader Vic’s, est. 1976. One of the last remaining restaurants built during the lifetime of company founder Victor Bergeron, the vintage space is notable for its decor and artwork, which remain relatively unchanged after ...
where Σ <r2> is the sum of the mean square radii of all electron orbits in eachatom,eandmare thechargeand mass of the electron, andNis the number of atoms per unit volume. The negative sign of this susceptibility is a directconsequenceofLenz’s law. WhenBis switched on, the change in...
Fast tools for calculation of atomic charges well suited for drug design1 D.A. Shulga,A.A. Oliferenko,S.A. Pisarev,... 被引量: 0发表: 0年 A novel Automated Lazy Learning QSAR (ALL-QSAR) approach: Method development, applications, and virtual screening of chemical databases using ...
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis method suitable for being used as a default method in quantum...
1. Center of MicroNano Manufacturing Technology (MNMT), Tianjin University, Tianjin 300072, People’s Republic of China 2. Center of MicroNano Manufacturing Technology (MNMT-Dublin), University College Dublin, Ireland 3. Key Laboratory for Precision and Non-traditional Machining Technology of ...
…positive electrical charges of the atomic nuclei expressed in electronic units. In subsequent years great progress was made in explaining the periodic law in terms of the electronic structure of atoms and molecules. This clarification has increased the value of the law, which is used as much ...