Comment on “Magnetostructural correlations in isolated trinuclear iron(iii) oxo acetate complexes” by J. Lang, J. M. Hewer, J. Meyer, J. Schuchmann, C. van Wüllen and G. Niedner-Schatteburg, Phys. Chem. Chem. Phys., 2018, 20, 16673

2019 ◽  
Vol 21 (1) ◽  
pp. 504-504 ◽  
Author(s):  
Michał Antkowiak ◽  
Grzegorz Kamieniarz ◽  
Wojciech Florek
Keyword(s):  
Ground State ◽  
Chem Phys ◽  
Total Spin ◽  
Phys Chem Chem Phys

We present a diagram indicating the areas of allowed ground state total spin numbers, emphasizing the significance of the Lieb–Mattis theorem for the frustrated complexes studied.

scholarly journals Is There a Quadruple Fe-C Bond in FeC(CO)3?

Computation ◽  
2021 ◽  
Vol 9 (9) ◽  
pp. 95
Author(s):  
Tommaso Nottoli ◽  
Filippo Lipparini
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Iron Atom ◽  
Ground State ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Hartree Fock ◽  
Quadruple Bond ◽  
Phys Chem Chem Phys

A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178–24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3 molecule. In this communication, we perform several computations on the same system, using both density functional theory and post-Hartree–Fock methods and find that the results, and in particular the Fe-C bond length and stretching frequency depend strongly on the method used. We ascribe this behavior to a strong multireference character of the FeC(CO)3 ground state, which explains the non-conclusive results obtained with single-reference methods. We therefore conclude that, while the existence of a Fe-C quadruple bond is not disproved, further investigation is required before a conclusion can be drawn.

`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.

scholarly journals Correction: Temperature control in DRIFT cells used for in situ and operando studies: where do we stand today?

2020 ◽  
Vol 22 (47) ◽  
pp. 27912-27912
Author(s):  
Ignacio Melián-Cabrera
Keyword(s):  
Temperature Control ◽  
Chem Phys ◽  
Phys Chem Chem Phys ◽  
Operando Studies

Correction for ‘Temperature control in DRIFT cells used for in situ and operando studies: where do we stand today?’ by Ignacio Melián-Cabrera, Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/d0cp04352d.

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