Transferability of quantum topological atoms in terms of electrostatic interaction energy

Rafat M; Shaik M; Popelier PLA

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Transferability of quantum topological atoms in terms of electrostatic interaction energy

机译：量子拓扑原子在静电相互作用能方面的转移性

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Understanding atomic transferability is important to guide the design of a force field. Atoms in molecules are defined and computed according to the theory of quantum chemical topology (QCT). The electron density associated with such topological atoms is conveniently described by high-rank multipole moments. Here, we assess the transferability of atoms by means of their electrostatic interaction energy, using a convergent multipole expansion. The test systems are (H2O)(3) and serine...(H2O)(5). The effect of a varying electron density cutoff (i.e., truncating the atoms) is discussed and the effect of polarization is quantified.

机译：了解原子的可传递性对于指导力场的设计很重要。分子中的原子是根据量子化学拓扑学（QCT）理论定义和计算的。通过高阶多极矩可以方便地描述与此类拓扑原子相关的电子密度。在这里，我们使用会聚的多极膨胀通过原子的静电相互作用能评估原子的可转移性。测试系统为（H2O）（3）和丝氨酸...（H2O）（5）。讨论了变化的电子密度截止（即截断原子）的作用，并量化了极化的作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第50期|共6页
作者
Rafat M; Shaik M; Popelier PLA;
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ENCODED AMINO-ACIDS; SET SUPERPOSITION ERROR; IN-MOLECULES; APPROXIMATE TRANSFERABILITY; EQUIVALENT METHOD; CONVERGENCE; BIOMOLECULES; POTENTIALS; GEOMETRIES; HYDROGEN;

机译：编码的氨基酸;设置重叠误差;分子内;近似的可传递性;等效方法;收敛性;生物分子;电位;几何学;氢;

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1. Transferability of quantum topological atoms in terms of electrostatic interaction energy [J] . Rafat M, Shaik M, Popelier PLA The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第50期

机译：量子拓扑原子在静电相互作用能方面的转移性
2. Construction of the energy matrix for complex atoms Part V: Electrostatically correlated spin-orbit and electrostatically correlated hyperfine interactions [J] . Elantkowska Magdalena, Ruczkowski Jaroslaw, Dembczynski Jerzy European Physical Journal Plus . 2016,第2期

机译：复杂原子能量矩阵的构建第五部分：静电相关的自旋轨道和静电相关的超精细相互作用
3. APPLICABILITY OF COMMONLY USED ATOM-ATOM TYPE POTENTIAL ENERGY FUNCTIONS IN STRUCTURAL ANALYSIS OF NUCLEIC ACIDS. THE ROLE OF ELECTROSTATIC INTERACTIONS [J] . WITOLD R. RUDNICKI, BOGDAN LESYNG Computers & Chemistry . 1995,第3期

机译：常用的原子-原子型势能函数在核酸结构分析中的适用性。静电相互作用的作用
4. Cascading plasmonic and nonradiative energy transfer interactions by plasmon-coupling only donor or only acceptor quantum dots of the energy transfer pairs [C] . 23rd Annual Meeting of the IEEE Photonics Society . 2010

机译：通过仅等离激元耦合能量转移对的施主或受主量子点来级联等离子体和非辐射能量转移相互作用
5. Quantum Correlations in Nanophotonics: From Long-range Dipole-dipole Interactions to Fundamental Efficiency Limits in Coherent Energy Transfer [D] . Cortes, Cristian L. 2018

机译：纳米光子学中的量子相关性：从长距离偶极-偶极相互作用到相干能量转移的基本效率极限
6. Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme–substrate complex: influenza neuraminidase inhibition [O] . Paulina M. Dominiak, Anatoliy Volkov, Adam P. Dominiak, -1

机译：结合晶体学信息和非球面原子数据库评估酶-底物复合物中的静电相互作用能：流感神经氨酸酶抑制
7. A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules [O] . Paulina M. Dominiak, Anatoliy Volkov, Xue Li, 2006

机译：可转移非球形原子的理论数据库及其在大分子静电相互作用能计算中的应用
8. Charge-Transfer Energy in Closed-Shell Ion-Atom Interactions. [R] . Alvarex-Rizzatti, M., Mason, E. A. 1975

机译：闭壳离子 - 原子相互作用中的电荷转移能。

Transferability of quantum topological atoms in terms of electrostatic interaction energy

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