scholarly journals Correction: The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?

2018 ◽  
Vol 20 (17) ◽  
pp. 12323-12323
Author(s):  
Rafael Grande-Aztatzi ◽  
Jose M. Mercero ◽  
Jesus M. Ugalde
Keyword(s):  
Closed Shell ◽  
Chem Phys ◽  
The Stability ◽  
Phys Chem Chem Phys

Correction for ‘The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?’ by Rafael Grande-Aztatzi et al., Phys. Chem. Chem. Phys., 2016, 18, 11879–11884.

scholarly journals Correction: On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCs

2016 ◽  
Vol 18 (19) ◽  
pp. 13718-13718
Author(s):  
Stefano Carli ◽  
Elisabetta Benazzi ◽  
Laura Casarin ◽  
Tatiana Bernardi ◽  
Valerio Bertolasi ◽  
...  
Keyword(s):  
Chem Phys ◽  
Redox Mediators ◽  
The Stability ◽  
Phys Chem Chem Phys

Correction for ‘On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCs' by Stefano Carli et al., Phys. Chem. Chem. Phys., 2016, 18, 5949–5956.

scholarly journals Correction: The stability and unexpected chemistry of oxide clusters

2019 ◽  
Vol 21 (3) ◽  
pp. 1623-1623
Author(s):  
Xiaohu Yu ◽  
Artem R. Oganov ◽  
Qiang Zhu ◽  
Fei Qi ◽  
Guangrui Qian
Keyword(s):  
Chem Phys ◽  
The Stability ◽  
Phys Chem Chem Phys

Correction for ‘The stability and unexpected chemistry of oxide clusters’ by Xiaohu Yu et al., Phys. Chem. Chem. Phys., 2018, 20, 30437–30444.

scholarly journals Unrestricted Floating Orbitals for the Investigation of Open Shell Systems

2016 ◽  
Vol 8 (1) ◽  
pp. 194 ◽  
Author(s):  
Eva Perlt ◽  
Christina Apostolidou ◽  
Melanie Eggers ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Closed Shell ◽  
Open Shell ◽  
Chem Phys ◽  
Test System ◽  
Basis Functions ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Radical ◽  
Dynamics Simulations ◽  
Phys Chem Chem Phys

<p>The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.</p>

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.

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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