scholarly journals Reply to the Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments”

2021 ◽  
Author(s):  
Clàudia Climent ◽  
Johannes Feist
Keyword(s):  
Strong Coupling ◽  
Reaction Mechanisms ◽  
Vibrational Mode ◽  
Chem Phys ◽  
Sn2 Reactions ◽  
Original Manuscript ◽  
Supplementary Material ◽  
Phys Chem Chem Phys

<div> <div> <div> <p> </p><div> <div> <div> <p>In September 2020, we became aware that a comment (A. Thomas, L. Lethuillier-Karl, J. Moran and T. Ebbesen, 2020, DOI:10.26434/chemrxiv.12982358.v1.) on our recent paper (C. Climent and J. Feist, Phys. Chem. Chem. Phys., 2020, 22, 23545) had been posted to ChemRxiv. Since our attempts in October 2020 to reach out to the authors to discuss the points they raised did not receive a response as of April 2021, and the comment was not submitted as a formal comment to the original journal either, we here provide a brief reply based on the results that were already reported in our original manuscript. Most importantly, we show that we did not “presumably overlook” any data in the supplementary material of their original article, but that our results are actually fully consistent with those data. </p> </div> </div> </div> </div> </div> </div>

scholarly journals Reply to the Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments”

2021 ◽  
Author(s):  
Clàudia Climent ◽  
Johannes Feist
Keyword(s):  
Strong Coupling ◽  
Reaction Mechanisms ◽  
Vibrational Mode ◽  
Chem Phys ◽  
Sn2 Reactions ◽  
Original Manuscript ◽  
Supplementary Material ◽  
Phys Chem Chem Phys

<div> <div> <div> <p> </p><div> <div> <div> <p>In September 2020, we became aware that a comment (A. Thomas, L. Lethuillier-Karl, J. Moran and T. Ebbesen, 2020, DOI:10.26434/chemrxiv.12982358.v1.) on our recent paper (C. Climent and J. Feist, Phys. Chem. Chem. Phys., 2020, 22, 23545) had been posted to ChemRxiv. Since our attempts in October 2020 to reach out to the authors to discuss the points they raised did not receive a response as of April 2021, and the comment was not submitted as a formal comment to the original journal either, we here provide a brief reply based on the results that were already reported in our original manuscript. Most importantly, we show that we did not “presumably overlook” any data in the supplementary material of their original article, but that our results are actually fully consistent with those data. </p> </div> </div> </div> </div> </div> </div>

scholarly journals Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments"

2020 ◽  
Author(s):  
Anoop Thomas ◽  
Lucas Lethuillier-Karl ◽  
Joseph Moran ◽  
Thomas Ebbesen
Keyword(s):  
Reaction Mechanisms ◽  
Recent Article ◽  
Cavity Mode ◽  
Vibrational Mode ◽  
Theoretical Studies ◽  
Vibrational Modes ◽  
Experimental Proof ◽  
Sn2 Reactions ◽  
Vibrational Bands ◽  
Supplementary Material

We welcome the large number of theoretical studies to analyze our experiments on chemistry under VSC. As Climent and Feist state in their recent article, many details are not understood. 1 However, there should be no need to misrepresent our results. In their paper, the authors re-analyze, not the chemistry under VSC, but the reactions that we used that have been studied for over half a century and for which there is no consensus about the details of the mechanism. 2 Secondly, they try to assign the vibrational bands of the reactants. Indeed, as they find, they are often mixed (coupled vibrational modes). For simplicity, it is commonplace in chemistry to describe vibrations according to their main contribution, a convention that we follow in our papers. Since there are differences between our results and their calculations, they assume that our assignments are wrong. Finally, they conclude that we must have coupled the solvent, apparently by a higher cavity mode, despite the experimental proof to the contrary in the original paper.3 The proof that the solvent was not coupled is reproduced below for those who are interested, together with one example of an unequivocal assignment that was in the supplementary material, 4 which Climent and Feist presumably overlooked.

scholarly journals Comment on “On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments"

2020 ◽  
Author(s):  
Anoop Thomas ◽  
Lucas Lethuillier-Karl ◽  
Joseph Moran ◽  
Thomas Ebbesen
Keyword(s):  
Reaction Mechanisms ◽  
Recent Article ◽  
Cavity Mode ◽  
Vibrational Mode ◽  
Theoretical Studies ◽  
Vibrational Modes ◽  
Experimental Proof ◽  
Sn2 Reactions ◽  
Vibrational Bands ◽  
Supplementary Material

We welcome the large number of theoretical studies to analyze our experiments on chemistry under VSC. As Climent and Feist state in their recent article, many details are not understood. 1 However, there should be no need to misrepresent our results. In their paper, the authors re-analyze, not the chemistry under VSC, but the reactions that we used that have been studied for over half a century and for which there is no consensus about the details of the mechanism. 2 Secondly, they try to assign the vibrational bands of the reactants. Indeed, as they find, they are often mixed (coupled vibrational modes). For simplicity, it is commonplace in chemistry to describe vibrations according to their main contribution, a convention that we follow in our papers. Since there are differences between our results and their calculations, they assume that our assignments are wrong. Finally, they conclude that we must have coupled the solvent, apparently by a higher cavity mode, despite the experimental proof to the contrary in the original paper.3 The proof that the solvent was not coupled is reproduced below for those who are interested, together with one example of an unequivocal assignment that was in the supplementary material, 4 which Climent and Feist presumably overlooked.

scholarly journals On the SN2 reactions modified in vibrational strong coupling experiments: reaction mechanisms and vibrational mode assignments

2020 ◽  
Vol 22 (41) ◽  
pp. 23545-23552
Author(s):  
Clàudia Climent ◽  
Johannes Feist
Keyword(s):  
Strong Coupling ◽  
Reaction Mechanisms ◽  
Vibrational Mode ◽  
Vibrational Modes ◽  
Sn2 Reactions

We study the mechanism of SN2 reactions modified in vibrational strong coupling experiments and propose a new assignment of the vibrational modes.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

scholarly journals Correction: Space charge limited release of charged inverse micelles in non-polar liquids

2021 ◽  
Author(s):  
Manoj Prasad ◽  
Filip Strubbe ◽  
Filip Beunis ◽  
Kristiaan Neyts
Keyword(s):  
Space Charge ◽  
Chem Phys ◽  
Polar Liquids ◽  
Inverse Micelles ◽  
Phys Chem Chem Phys ◽  
Space Charge Limited

Correction for ‘Space charge limited release of charged inverse micelles in non-polar liquids’ by Manoj Prasad et al., Phys. Chem. Chem. Phys., 2016, 18, 19289–19298, DOI: 10.1039/C6CP03544B.

scholarly journals Correction: Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si

2021 ◽  
Author(s):  
Shyamal Mondal ◽  
Debasree Chowdhury ◽  
Pabitra Das ◽  
Biswarup Satpati ◽  
Debabrata Ghose ◽  
...  
Keyword(s):  
Chem Phys ◽  
Patterned Substrates ◽  
Ordered Arrays ◽  
Cu Nanoclusters ◽  
Phys Chem Chem Phys

Correction for ‘Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si’ by Shyamal Mondal et al., Phys. Chem. Chem. Phys., 2021, 23, 6009–6016 DOI: 10.1039/D0CP06089E.

scholarly journals Correction: Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

2021 ◽  
Author(s):  
Aditya G. Rao ◽  
Christian Wiebeler ◽  
Saumik Sen ◽  
David S. Cerutti ◽  
Igor Schapiro
Keyword(s):  
Structural Heterogeneity ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2’ by Aditya G. Rao et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp05314g.

scholarly journals Correction: Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor

2021 ◽  
Vol 23 (7) ◽  
pp. 4454-4454
Author(s):  
Kunran Yang ◽  
Jeremie Zaffran ◽  
Bo Yang
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Chem Phys ◽  
Reduction Reaction ◽  
Oxygen Reduction Reaction Activity ◽  
Fast Prediction ◽  
Phys Chem Chem Phys

Correction for ‘Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor’ by Kunran Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 890–895, DOI: 10.1039/C9CP04885E.

scholarly journals Correction: Local structure of a highly concentrated NaClO4 aqueous solution-type electrolyte for sodium ion batteries

2021 ◽  
Vol 23 (16) ◽  
pp. 10130-10131
Author(s):  
Ryo Sakamoto ◽  
Maho Yamashita ◽  
Kosuke Nakamoto ◽  
Yongquan Zhou ◽  
Nobuko Yoshimoto ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Local Structure ◽  
Chem Phys ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Solution Type ◽  
Type Electrolyte ◽  
Phys Chem Chem Phys

Correction for ‘Local structure of a highly concentrated NaClO4 aqueous solution-type electrolyte for sodium ion batteries’ by Ryo Sakamoto et al., Phys. Chem. Chem. Phys., 2020, 22, 26452–26458, DOI: 10.1039/D0CP04376A.

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