Comment on ‘Structural characterization, reactivity and vibrational properties of silver clusters: a new global minimum for Ag16’ by P. L. Rodríguez-Kessler, A. R. Rodríguez-Domínguez, D. MacLeod Carey and A. Muñoz-Castro, Phys. Chem. Chem. Phys., 2020, 22, 27255, DOI: D0CP04018E

2021 ◽  
Author(s):  
Pham Vu Nhat ◽  
Nguyen Thanh Si ◽  
Long Van Duong ◽  
Minh Tho Nguyen
Keyword(s):  
Structural Characterization ◽  
Global Minimum ◽  
Structural Evolution ◽  
Chem Phys ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Phys Chem Chem Phys

Structural evolution of silver clusters from Ag12 to Ag16.

Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen, Phys. Chem. Chem. Phys., 2021, 23, DOI: D1CP00646K

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod-Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Original Work ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Chem Phys ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Phys Chem Chem Phys

The electronic and vibrational properties of the new most stable Ag15 cluster are investigated by density functional theory calculations (DFT) and compared with the results of the original work.

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16

2020 ◽  
Vol 22 (46) ◽  
pp. 27255-27262
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Characterization ◽  
Density Functional ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory

In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT).

scholarly journals Correction: Electron counting in cationic and anionic silver clusters doped with a 3d transition-metal atom: endo- vs. exohedral geometry

2022 ◽  
Author(s):  
Kento Minamikawa ◽  
Shun Sarugaku ◽  
Masashi Arakawa ◽  
Akira Terasaki
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Chem Phys ◽  
Transition Metal Atom ◽  
Silver Clusters ◽  
Electron Counting ◽  
Phys Chem Chem Phys

Correction for ‘Electron counting in cationic and anionic silver clusters doped with a 3d transition-metal atom: endo- vs. exohedral geometry’ by Kento Minamikawa et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp04197e.

scholarly journals Correction: Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy

2017 ◽  
Vol 19 (28) ◽  
pp. 18777-18778
Author(s):  
Rebecca A. Coates ◽  
Christopher P. McNary ◽  
Georgia C. Boles ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Methyl Ester ◽  
Gas Phase ◽  
Structural Characterization ◽  
Chem Phys ◽  
Infrared Multiple Photon Dissociation ◽  
Phys Chem Chem Phys

Correction for ‘Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy’ by Rebecca A. Coates et al., Phys. Chem. Chem. Phys., 2015, 17, 25799–25808.

`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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