scholarly journals Correction: A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (47) ◽  
pp. 26262-26262
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Surface Properties ◽  
Theoretical Study ◽  
Chem Phys ◽  
Functional Nanomaterials ◽  
Phys Chem Chem Phys

Correction for ‘A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials’ by Run-Ning Zhao et al., Phys. Chem. Chem. Phys., 2019, DOI: 10.1039/c9cp04900b.

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (45) ◽  
pp. 25302-25310 ◽  
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Electronic Properties ◽  
Surface Properties ◽  
Theoretical Study ◽  
Functional Nanomaterials ◽  
Exchange Correlation

The geometries and electronic properties of (SiB)2n (n = 6–27, 30) clusters are systematically investigated based on the gradient corrected Perdew–Burke–Ernzerhof exchange–correlation functional.

Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988

2015 ◽  
Vol 17 (47) ◽  
pp. 32053-32056 ◽  
Author(s):  
Hugo J. Bohórquez
Keyword(s):  
Quantum Information ◽  
Electron Density ◽  
Linear Dependence ◽  
Density Functional ◽  
Theoretical Study ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

The linear dependence between the density per particle σ and the electron density ρ facilitates the theoretical study of the N-scaling rules for quantum information functionals and their atomic partitions.

Comment on “Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds” by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614

2015 ◽  
Vol 17 (15) ◽  
pp. 10283-10284 ◽  
Author(s):  
Vitaly G. Kiselev
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Chem Phys ◽  
Nitro Compounds ◽  
Aromatic Nitro Compounds ◽  
Radical Decomposition ◽  
Entropy Of Activation ◽  
Enthalpy And Entropy ◽  
Aromatic Nitro ◽  
Phys Chem Chem Phys

The approach proposed in the original paper yields spurious contributions to both enthalpy and entropy of activation of barrierless reactions. This renders reaction branching ratios intrinsically biased towards radical decomposition of nitro species.

scholarly journals Correction: Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters

2015 ◽  
Vol 17 (6) ◽  
pp. 4771-4771 ◽  
Author(s):  
Yong Wu ◽  
Guo-Gang Shan ◽  
Hai-Bin Li ◽  
Shui-Xing Wu ◽  
Xin-Yao Ren ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters’ by Yong Wu et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c4cp04919e.

`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.

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