scholarly journals Correction: Supramolecular influence on cis–trans isomerization probed by ion mobility spectrometry

2017 ◽  
Vol 19 (23) ◽  
pp. 15570-15570
Author(s):  
Izabella Czerwinska ◽  
Alexander Kulesza ◽  
Changmin Choi ◽  
Fabien Chirot ◽  
Anne-Laure Simon ◽  
...  
Keyword(s):  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Chem Phys ◽  
Trans Isomerization ◽  
Phys Chem Chem Phys

Correction for ‘Supramolecular influence on cis–trans isomerization probed by ion mobility spectrometry’ by Izabella Czerwinska et al., Phys. Chem. Chem. Phys., 2016, 18, 32331–32336.

Supramolecular influence on cis–trans isomerization probed by ion mobility spectrometry

2016 ◽  
Vol 18 (47) ◽  
pp. 32331-32336 ◽  
Author(s):  
Izabella Czerwinska ◽  
Alexander Kulesza ◽  
Changmin Choi ◽  
Fabien Chirot ◽  
Anne-Laure Simon ◽  
...  
Keyword(s):  
Crown Ether ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Trans Isomerization

We used tandem ion mobility spectrometry measurements to investigate how the photo-isomerization of a chromophore (a methylpyridinium derivative) is affected by the complexation with a crown ether.

`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.

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