Calculation Of Strong And Weak Interactions In Tda1 And Rangdp52 By The Kernel Energy Method

Lulu Huang; Lou Massa; Isabella Karle; Jerome Karle

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Calculation Of Strong And Weak Interactions In Tda1 And Rangdp52 By The Kernel Energy Method

机译：核能法计算Tda1和Rangdp52中的强相互作用和弱相互作用

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Using the Kernel Energy Method we apply ab initio quantum mechanics to study the relative importance of weak and strong interactions (including hydrogen bonds) in the crystal structures of the title compounds TDA1 and RangDP52. Perhaps contrary to widespread belief, in these compounds the weak interaction energies, because of their large number and cooperativity, can be significant to the binding energetics of the crystal, and thus also to its other properties.

机译：我们使用核能方法从头进行量子力学研究标题化合物TDA1和RangDP52晶体结构中弱相互作用和强相互作用（包括氢键）的相对重要性。可能与人们普遍认为的相反，在这些化合物中，弱相互作用能由于其数量众多且具有协同作用，对于晶体的结合能学以及由此对晶体的其他性能而言可能非常重要。

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《Proceedings of the National Academy of Sciences of the United States of America》 |2009年第10期|3664-3669|共6页
作者
Lulu Huang; Lou Massa; Isabella Karle; Jerome Karle;
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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类
关键词
ch-o bonds; cooperativity of bonds; cysteine macrocycles; nh-co bonds; nh-s;

机译：ch-o键;键的协作性;半胱氨酸大环;nh-co键;nh-s;

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1. The kernel energy method: Construction of 3- and 4-tuple kernels from a list of double kernel interactions [J] . Huang L., Massa L. Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2010,第1a3期

机译：核能量方法：从双核相互作用列表构造3和4元核
2. The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations [J] . Lefebvre Corentin, Khartabil Hassan, Boisson Jean‐Charles, Chemphyschem: A European journal of chemical physics and physical chemistry . 2018,第6期

机译：独立梯度模型：一种新方法，用于探测来自波函数计算的分子强弱相互作用
3. Role of the multipolar electrostatic interaction energy components in strong and weak cation-π interactions [J] . Kadlubanski P., Calderón-Mojica K., Rodriguez W.A., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第33期

机译：多极静电相互作用能组分在强和弱阳离子-π相互作用中的作用
4. An improved meshless method based on strong-weak coupling algorithm for electric field calculation [C] . Hongzhi Du, Tong Wu, Yuan Fang, International Conference on Electrical Materials and Power Equipment . 2021

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5. Strong and Weak Interlayer Interactions of Two-dimensional Materials and Their Assemblies [D] . Farnsworth, Tyler William. 2018

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6. Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method [O] . Lulu Huang, Lou Massa, Isabella Karle, 2009

机译：用核能法计算TDA1和RangDP52中的强相互作用和弱相互作用
7. Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method [O] . Huang, Lulu, Massa, Lou, Karle, Isabella, 2009

机译：用核能法计算TDA1和RangDP52中的强相互作用和弱相互作用
8. Theory and phenomenology of strong and weak interaction high energy physics (Task A). Progress report, (March 1, 1991--January 31, 1992). [R] . P. Carruthers R. L. Thews 1991

机译：高能物理强弱交互的理论和现象学（任务a）。进度报告，（1991年3月1日 - 1992年1月31日）。

Calculation Of Strong And Weak Interactions In Tda1 And Rangdp52 By The Kernel Energy Method

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