scholarly journals Correction: The corrosion inhibition of stainless steel by ferrocene–polyoxometalate hybrid molecular materials – experimental and first principles studies

2021 ◽  
Author(s):  
Sruthi G. ◽  
Shakeela K. ◽  
Shanmugam R. ◽  
Ranga Rao G.
Keyword(s):  
Stainless Steel ◽  
Corrosion Inhibition ◽  
First Principles ◽  
Chem Phys ◽  
Molecular Materials ◽  
Phys Chem Chem Phys

Correction for ‘The corrosion inhibition of stainless steel by ferrocene–polyoxometalate hybrid molecular materials – experimental and first principles studies’ by G. Sruthi et al., Phys. Chem. Chem. Phys., 2020, 22, 3329–3344, DOI: 10.1039/C9CP06284J.

The corrosion inhibition of stainless steel by ferrocene–polyoxometalate hybrid molecular materials – experimental and first principles studies

2020 ◽  
Vol 22 (6) ◽  
pp. 3329-3344 ◽  
Author(s):  
G. Sruthi ◽  
K. Shakeela ◽  
R. Shanmugam ◽  
G. Ranga Rao
Keyword(s):  
Stainless Steel ◽  
Corrosion Inhibition ◽  
Hybrid Material ◽  
First Principles ◽  
Inhibition Mechanism ◽  
Molecular Materials

The corrosion inhibition mechanism for SS316 coated with FcPMo hybrid material is shown.

scholarly journals Correction: Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

2018 ◽  
Vol 20 (39) ◽  
pp. 25548-25550
Author(s):  
Atahar Parveen ◽  
E. Narsimha Rao ◽  
B. Adivaiah ◽  
P. Anees ◽  
G. Vaitheeswaran
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study ◽  
Phys Chem Chem Phys

Correction for ‘Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study’ by Atahar Parveen et al., Phys. Chem. Chem. Phys., 2018, 20, 5084–5102.

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201–10206

2016 ◽  
Vol 18 (37) ◽  
pp. 26306-26309 ◽  
Author(s):  
Fernande Grandjean ◽  
Gary J. Long
Keyword(s):  
Isomer Shift ◽  
First Principles ◽  
Chem Phys ◽  
57Fe Mössbauer ◽  
Proportionality Constant ◽  
Mössbauer Isomer Shift ◽  
Phys Chem Chem Phys

The proportionality constant between the iron-57 Mössbauer isomer shift and the electron probablility density at the nucleus is reevaluated from the correct experimental isomer shifts.

scholarly journals Correction: First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

2017 ◽  
Vol 19 (8) ◽  
pp. 6292-6292 ◽  
Author(s):  
Marnik Bercx ◽  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
Maximum Efficiency ◽  
Phys Chem Chem Phys

Correction for ‘First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon’ by Marnik Bercx et al., Phys. Chem. Chem. Phys., 2016, 18, 20542–20549.

scholarly journals Correction: High throughput first-principles calculations of bixbyite oxides for TCO applications

2015 ◽  
Vol 17 (4) ◽  
pp. 2884-2884
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Phys Chem Chem Phys

Correction for ‘High throughput first-principles calculations of bixbyite oxides for TCO applications’ by Nasrin Sarmadian et al., Phys. Chem. Chem. Phys., 2014, 16, 17724–17733.

scholarly journals Correction: A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell applications

2021 ◽  
Author(s):  
Muhammad Faizan ◽  
Jiahao Xie ◽  
Ghulam Murtaza ◽  
Carlos Echeverría-Arrondo ◽  
Thamraa Alshahrani ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Solar Cell ◽  
First Principles ◽  
Double Perovskite ◽  
Chem Phys ◽  
First Principles Study ◽  
The Stability ◽  
Phys Chem Chem Phys

Correction for ‘A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell applications’ by Muhammad Faizan et al., Phys. Chem. Chem. Phys., 2021, 23, 4646–4657, DOI: 10.1039/D0CP05827K.

`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.

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

2013 ◽  
Vol 568-569 ◽  
pp. 202
Author(s):  
Shengli Zhang ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Huiping Tian
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study

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.

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