scholarly journals Correction: Thermodynamics, kinetics and electronic properties of point defects in β-FeSi2

2019 ◽  
Vol 21 (39) ◽  
pp. 22159-22159
Author(s):  
Jun Chai ◽  
Chen Ming ◽  
Xiaolong Du ◽  
Pengfei Qiu ◽  
Yi-Yang Sun ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Point Defects ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Thermodynamics, kinetics and electronic properties of point defects in β-FeSi2’ by Jun Chai et al., Phys. Chem. Chem. Phys., 2019, 21, 10497–10504.

Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

scholarly journals Reply to the ‘Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3”’ by J. Even et al., Phys. Chem. Chem. Phys., 2014, 10.1039/C3CP55006K

2014 ◽  
Vol 16 (18) ◽  
pp. 8699-8700 ◽  
Author(s):  
Yun Wang ◽  
Huijun Zhao
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Functional ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Perovskite CH3NH3PbI3 materials were theoretically investigated using density functional theory (DFT) since they are an important component in novel perovskite-based solar cells.

`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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