A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions

2019 ◽  
Vol 151 (21) ◽  
pp. 215102 ◽  
Author(s):  
Yue Liu ◽  
Xinguo Ren ◽  
Lixin He
Keyword(s):  
Structural Properties ◽  
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

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.

A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

2015 ◽  
Vol 17 (7) ◽  
pp. 5321-5327 ◽  
Author(s):  
Olga Miroshnichenko ◽  
Sami Auvinen ◽  
Matti Alatalo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Tio2 Nanoparticles ◽  
Structural Properties ◽  
Dft Method ◽  
Dft Study ◽  
Oh Groups ◽  
Electronic And Structural Properties

The effects of on-surface OH groups on the properties of small TiO2 particles have been studied with the DFT method. The OH groups affect the geometric and electronic structure of the clusters, resulting in changes in the optical properties.

Sign in / Sign up

Export Citation Format

Share Document