Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

Li Jiahui; Xu Tianlv; Ping Yang; van Mourik Tanja; Fruchtl Herbert; Kirk Steven R.; Jenkins Samantha

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Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

机译：理论水平选择的后果用Qtaim和偶二肽整形剂的压力张量评估了新工具

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摘要

QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d).

机译：qtaim和压力张量用于提供分子图，BCP和键合性的拓扑的详细分析，包括新的引入螺旋长度h，其受到四个水平的扭转的Tyr-gly二肽构象剂理论; MP2，M06-2X，B3LYP-D3和B3LYP和适度尺寸的基础设定，6-31 + G（D）。

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《Chemical Physics Letters》 |2018年第2018期|共6页
作者
Li Jiahui; Xu Tianlv; Ping Yang; van Mourik Tanja; Fruchtl Herbert; Kirk Steven R.; Jenkins Samantha;
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作者单位

Hunan Normal Univ Key Lab Chem Biol &

Tradit Chinese Med Res Coll Chem &

Chem Engn Changsha 410081 Hunan Peoples R China;

Hunan Normal Univ Key Lab Chem Biol &

Tradit Chinese Med Res Coll Chem &

Chem Engn Changsha 410081 Hunan Peoples R China;

Hunan Normal Univ Key Lab Chem Biol &

Tradit Chinese Med Res Coll Chem &

Chem Engn Changsha 410081 Hunan Peoples R China;

Univ St Andrews EaStCHEM Sch Chem St Andrews KY16 9ST Fife Scotland;

Univ St Andrews EaStCHEM Sch Chem St Andrews KY16 9ST Fife Scotland;

Hunan Normal Univ Key Lab Chem Biol &

Tradit Chinese Med Res Coll Chem &

Chem Engn Changsha 410081 Hunan Peoples R China;

Hunan Normal Univ Key Lab Chem Biol &

Tradit Chinese Med Res Coll Chem &

Chem Engn Changsha 410081 Hunan Peoples R China;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer [J] . Li Jiahui, Xu Tianlv, Ping Yang, Chemical Physics Letters . 2018,第期

机译：理论水平选择的后果用Qtaim和偶二肽整形剂的压力张量评估了新工具
2. Stress-tensor commutators in conformal field theories near the lightcone [J] . Kuo-Wei Huang Physical review, D . 2019,第6期

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3. Probability distributions for the stress tensor in conformal field theories [J] . Fewster Christopher J., Hollands Stefan Letters in Mathematical Physics: A Journal for the Rapid Dissemination of Short Contributions in the Field of Mathematical Physics . 2019,第4期

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5. Quantum groups, conformal field theories, and duality of tensor categories [D] . Styrkas, Konstantin 1998

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7. Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer [O] . Jiahui Li, Tianlv Xu, Yang Ping, 2018

机译：理论水平选择的后果用Qtaim的新工具和二肽整形剂的压力张量评估

Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

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