scholarly journals Erratum: “A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions” [J. Chem. Phys. 151, 215102 (2019)]

2020 ◽  
Vol 153 (17) ◽  
pp. 179901
Author(s):  
Yue Liu ◽  
Xinguo Ren ◽  
Lixin He
Keyword(s):  
Structural Properties ◽  
Chem Phys ◽  
Dft Study ◽  
Full Turn

DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis

2008 ◽  
Vol 27 (23) ◽  
pp. 6043-6045 ◽  
Author(s):  
Christopher N. Rowley ◽  
Edwin F. van der Eide ◽  
Warren E. Piers ◽  
Tom K. Woo
Keyword(s):  
Structural Properties ◽  
Olefin Metathesis ◽  
Dft Study

The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

2014 ◽  
Vol 75 (10) ◽  
pp. 1099-1105 ◽  
Author(s):  
Alireza Soltani ◽  
Mohammad T. Baei ◽  
Mehdi Mirarab ◽  
Masoome Sheikhi ◽  
E. Tazikeh Lemeski
Keyword(s):  
Structural Properties ◽  
Dft Study ◽  
Electronic And Structural Properties

Corrigendum to: `A DFT study for the coadsorption of Na and NO on TiO2(1 1 0) surface' [Chem. Phys. Lett. 389 (2004) 255–260]

2004 ◽  
Vol 393 (4-6) ◽  
pp. 564
Author(s):  
Kaining Ding ◽  
Junqian Li ◽  
Yongfan Zhang ◽  
Wenfeng Wang
Keyword(s):  
Chem Phys ◽  
Dft Study

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 2013-2023 ◽  
Author(s):  
Juliana C. M. Silva ◽  
Heitor A. De Abreu ◽  
Hélio A. Duarte
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Dft Study ◽  
Cleavage Surface ◽  
Surface Formation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

scholarly journals Mononuclear Iron(III) Complex with Unusual Temperature Change of Color and Magneto-Structural Properties: Synthesis, Structure, Magnetization, Multi-frequency ESR and DFT Study

2022 ◽  
Author(s):  
Nitish Kumar Garg ◽  
Yogesh Goriya ◽  
Manojveer Seetharaman ◽  
Senada Muratović ◽  
Damir Pajić ◽  
...  
Keyword(s):  
Structural Properties ◽  
Temperature Change ◽  
Dft Study ◽  
Octahedral Complex ◽  
Mononuclear Iron

From the reaction of 2-hydroxy-6-methylpyridine (L) with iron(II) tetrafluoroborate, a new mononuclear iron(III) octahedral complex [FeL6](BF4)3 has been isolated. The color of the complex is reversible changing from red at...

scholarly journals Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (45) ◽  
pp. 26880-26887 ◽  
Author(s):  
Shuai Niu ◽  
Hong-Xue Cai ◽  
Hong-Bo Zhao ◽  
Li Li ◽  
Qing-Jiang Pan
Keyword(s):  
Structural Properties ◽  
Reduction Potential ◽  
Dft Study ◽  
Relativistic Dft ◽  
Structural Bonding ◽  
Bonding Properties

DFT study reveals the trend of reduction potential of [AnL2]+/[AnL2] (An = Ac ∼ Pu), comparable to previously reported ones of AnIII/AnII and corroborated by calculations of relevant complexes and structural/bonding properties of [AnL2]+/0.

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