Reply to the ‘Comment on “Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012

2019 ◽  
Vol 21 (45) ◽  
pp. 25513-25517
Author(s):  
Zoltan Mucsi ◽  
Gregory A. Chass ◽  
Imre G. Csizmadia
Keyword(s):  
Quantum Chemical ◽  
Catalytic Mechanism ◽  
Chem Phys ◽  
Chemical Theory ◽  
Phys Chem Chem Phys

Herein we comparatively comment on the molecular metric ‘amidicity’, a descriptor of amide reactivity, and differing methods to determining it; with focus on lactam-rings.

Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory

2013 ◽  
Vol 15 (47) ◽  
pp. 20447-20455 ◽  
Author(s):  
Zoltán Mucsi ◽  
Gregory A. Chass ◽  
Péter Ábrányi-Balogh ◽  
Balázs Jójárt ◽  
De-Cai Fang ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Catalytic Mechanism ◽  
Dynamic Structure ◽  
Structure Activity Relationship ◽  
Enzyme Inactivation ◽  
Activity Relationship ◽  
Chemical Theory ◽  
Structure Activity ◽  
Bacterial Enzyme ◽  
Geometric Changes

Penicillin's dynamic structure–activity relationship resolved by inelastic neutrons kinetics, NMR and QM/MM-theory. Self-activating geometric changes catalyse bacterial enzyme inactivation.

scholarly journals Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225F

2019 ◽  
Vol 21 (15) ◽  
pp. 8175-8178
Author(s):  
A. Martín Pendás ◽  
E. Francisco
Keyword(s):  
Quantum Chemical ◽  
Valence Bond ◽  
Chem Phys ◽  
Real Space ◽  
Resonance Structure ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
Phys Chem Chem Phys

The concerns posed by S. Shaik, P. Hiberty and D. Danovich regarding the mapping between quantum chemical topology (QCT) and valence bond (VB) concepts are discussed and clarified. We stress that we do not redefine the VB concept of the resonance structure but that we compare it with its QCT equivalent in real space.

scholarly journals Correction: A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters

2020 ◽  
Vol 22 (15) ◽  
pp. 8233-8234
Author(s):  
Lisa Warczinski ◽  
Christof Hättig
Keyword(s):  
Quantum Chemical ◽  
Hydrogen Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chem Phys ◽  
Palladium Clusters ◽  
Supported Palladium ◽  
Phys Chem Chem Phys

Correction for ‘A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters’ by Lisa Warczinski et al., Phys. Chem. Chem. Phys., 2019, 21, 21577–21587, DOI: 10.1039/c9cp04606b.

`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.

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