Decomposition of Nitrous Oxide in Hydrated Cobalt(I) Clusters: A Theoretical Insight into Mechanistic Roles of Ligand-binding Modes

2021 ◽  
Author(s):  
Ephrem G. Demissie ◽  
Wing Ka Lam ◽  
Hayden Thompson ◽  
Wai Kit Tang ◽  
Chi-Kit Siu
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Ligand Binding ◽  
Density Functional ◽  
Cluster Ions ◽  
Binding Modes ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Decomposition Of Nitrous Oxide

Hydrated cobalt(I) cluster ions, [Co(H2O)n]+, can decompose the inert nitrous oxide molecule, N2O. Density functional theory suggests that N2O can anchor to Co+ of [Co(N2O)(H2O)n]+ through either O end-on (η1−OL)...

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

scholarly journals Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11554-11558 ◽  
Author(s):  
Jiabo Le ◽  
Qiyuan Fan ◽  
Laura Perez-Martinez ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Surface Water ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Theoretical Insight ◽  
Insight Into

Density functional theory based molecular dynamics simulations reveal that the specific adsorption of surface water causes a red-shift of the O–H stretching frequency at the Pt–water interface.

Graphyne and graphdiyne: theoretical insight into ground and excited state properties

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89934-89939 ◽  
Author(s):  
Siddheshwar Chopra
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

The ground and excited state properties of the two carbon allotropes, graphyne (C66H18) (gr1) and graphdiyne (C90H18) (gr2), in the form of nanoflakes were studied with the help of density functional theory (DFT) and time dependent density functional theory (TDDFT).

Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference

2021 ◽  
Author(s):  
Weiyi Li ◽  
Cai-Qin Li ◽  
Xiaoyan Zhang ◽  
Chuanxi Xia ◽  
Geng Leng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Group 13 ◽  
Activity Difference ◽  
Oniom Method ◽  
Theoretical Insight ◽  
Insight Into ◽  
Bimolecular Mechanism

On the basis of density functional theory (DFT) calculations within the framework of the ONIOM method, here we report a new bimolecular mechanism for understating dihydrogen activation using the β-diketiminate...

scholarly journals Theoretical insight into the antioxidant properties of melatonin and derivatives

2014 ◽  
Vol 12 (39) ◽  
pp. 7820-7827 ◽  
Author(s):  
Jeffrey R. Johns ◽  
James A. Platts
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Density Functional Theory Calculations ◽  
Antioxidant Ability ◽  
Functional Theory ◽  
Synthetic Derivatives ◽  
Theoretical Insight ◽  
Insight Into

Density functional theory calculations on melatonin, metabolites and synthetic derivatives thereof, and a range of other biological antioxidant molecules are presented, with a view to understanding the antioxidant ability of these molecules.

Theoretical insight into the interaction on Ni and Cu surfaces for HMF hydrogenation: a density functional theory study

2021 ◽  
Author(s):  
Aunyamanee Plucksacholatarn ◽  
Bunrat Tharat ◽  
Suwit Suthirakun ◽  
Kajornsak Faungnawakij ◽  
Anchalee Junkaew
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Charge ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into

Different chemistry, structural, and electronic charge properties result in different selectivity of the HMF hydrogenation in Ni and Cu.

Theoretical insight into the strain effect on the intercalation potential of Li–FePO4 materials

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35667-35674 ◽  
Author(s):  
S. Laref ◽  
A. Laref
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Strain Effect ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into

We conducted a theoretical investigation on the relative energetic and magnetic stabilities of Li–FePO4 using density functional theory combined with GGA + U.

Sign in / Sign up

Export Citation Format

Share Document