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dc.contributor.authorLi, Jiahui
dc.contributor.authorXu, Tianlv
dc.contributor.authorPing, Yang
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorFrüchtl, Herbert
dc.contributor.authorKirk, Steven R.
dc.contributor.authorJenkins, Samantha
dc.identifier.citationLi , J , Xu , T , Ping , Y , van Mourik , T , Früchtl , H , Kirk , S R & Jenkins , S 2018 , ' Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer ' , Chemical Physics Letters , vol. 696 , pp. 42-47 .
dc.identifier.otherPURE: 252302549
dc.identifier.otherPURE UUID: dc1dfb6f-fc65-441d-be16-45167167246e
dc.identifier.otherRIS: urn:517D0330B6F4BB4927EC6BA39234984B
dc.identifier.otherScopus: 85042178602
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088477
dc.identifier.otherWOS: 000427387900008
dc.identifier.otherORCID: /0000-0001-6647-4266/work/60887494
dc.descriptionThe National Natural Science Foundation of China is gratefully acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province and the aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province are also gratefully acknowledged for the support of S.J. and S.R.K. TvM and HF thank EaStCHEM for support through the EaStCHEM Research Computing Facility.en
dc.description.abstractQTAIM 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). Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.
dc.relation.ispartofChemical Physics Lettersen
dc.rights© 2018 Elsevier Ltd. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
dc.subjectQD Chemistryen
dc.titleConsequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformeren
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.description.statusPeer revieweden

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