Comment on 'Quantum interference effects in biphenyl dithiol for gas detection' by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299-59304

Grigoriev Anton; Jafri Hassan; Leifer Klaus

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Comment on 'Quantum interference effects in biphenyl dithiol for gas detection' by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299-59304

机译：J.Prasongkit和A. RSCON，RSC ADV。，2016,64,59299-59304评论关于“加苯基二硫醇对气体检测中的Biphenyl Dithiol中的量化效应”。，2016,64,59299-59304

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The paper [Prasongkit et al., RSC Adv., 2016, 64, 59299] by Prasongkit and Rocha calculates the binding energy of gas molecules attached to 1-8-biphenyl-dithiol (BPDT) molecules. We find from our calculations, that the binding energies calculated for the NO2 molecules are too low, most likely due to lacking optimization of the site at which the gas molecule binds to the BPDT. Though not shown explicitly here, the same statement might apply to the other gas molecules used in this paper.

机译：本文[Prasongkit等，RSC ADV。，2016,64,59299]通过Prasongkit和Rocha计算附着于1-8-联苯 - 二硫醇（BPDT）分子的气体分子的结合能量。我们从我们的计算中发现，为NO2分子计算的结合能量太低，很可能是由于缺乏气体分子与BPDT结合的位置的优化。虽然这里未明确显示，但相同的陈述可能适用于本文中使用的其他气体分子。

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《RSC Advances》 |2020年第4期|共2页
作者
Grigoriev Anton; Jafri Hassan; Leifer Klaus;
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Uppsala Univ Dept Phys &

Astron Div Mat Theory Condensed Matter Theory Grp Box 516 SE-75120 Uppsala Sweden;

Uppsala Univ Dept Engn Sci Grp Elect Microscopy &

Nanoengn Appl Mat Sci Box 534 SE-75121 Uppsala Sweden;

Uppsala Univ Dept Engn Sci Grp Elect Microscopy &

Nanoengn Appl Mat Sci Box 534 SE-75121 Uppsala Sweden;

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中图分类化学;
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1. Comment on "Quantum interference effects in biphenyl dithiol for gas detection" by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299-59304 [J] . Grigoriev Anton, Jafri Hassan, Leifer Klaus RSC Advances . 2020,第4期

机译：J.Prasongkit和A. RSCON，RSC ADV。，2016,64,59299-59304评论关于“加苯基二硫醇对气体检测中的Biphenyl Dithiol中的量化效应”。，2016,64,59299-59304
2. Reply to the 'Comment on "Quantum interference effects in biphenyl dithiol for gas detection"' by A. Grigoriev, H. Jafri and K. Leifer, RSC Adv., 2020, 10, DOI: 10.1039/C9RA00451C [J] . Prasongkit Jariyanee RSC Advances . 2020,第5期

机译：回复“评论”对Biphenyl Dithiol的量子干扰效应用于气体检测“'，H. Grigoriev，H. Jafri和K.Leifer，RSC Adv。，2020,10，DOI：10.1039 / C9RA00451C
3. Reply to the ‘Comment on “Quantum interference effects in biphenyl dithiol for gas detection”’ by A. Grigoriev, H. Jafri and K. Leifer, RSC Adv., 2020, 10, DOI: 10.1039/C9RA00451C [J] . Jariyanee Prasongkit RSC Advances . 2020,第5期

机译：回复“评论”对Biphenyl Dithiol的量子干扰效应用于气体检测“'，H. Grigoriev，H. Jafri和K.Leifer，RSC Adv。，2020,10，DOI：10.1039 / C9RA00451C
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5. Reply to the ‘Comment on “Quantum interference effects in biphenyl dithiol for gas detection”’ by A. Grigoriev, H. Jafri and K. Leifer, RSC Adv., 2020, 10, DOI: 10.1039/C9RA00451C [O] . Jariyanee Prasongkit 2020

机译：回复“评论”对Biphenyl Dithiol的量子干扰效应用于气体检测“'，H. Grigoriev，H. Jafri和K.Leifer，RSC Adv。，2020,10，DOI：10.1039 / C9RA00451C

Comment on 'Quantum interference effects in biphenyl dithiol for gas detection' by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299-59304

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