A density functional theory study of Na(H2O)n: an example of the impact of self-interaction corrections

Herein, an unexpected induction effect derived from the coexisted acid group (NO3− and/or HSO4−) was proposed. The impact of the induction effect and the resulted enhanced catalytic effect on the nitration of TO was systematically demonstrated.

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Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

Journal of Applied Physics ◽

10.1063/1.4825222 ◽

2013 ◽

Vol 114 (15) ◽

pp. 153510 ◽

Cited By ~ 35

Author(s):

Koji Sueoka ◽

Eiji Kamiyama ◽

Jan Vanhellemont

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Single Crystal ◽

Density Functional ◽

Single Crystal Growth ◽

Intrinsic Point Defect ◽

Density Functional Theory Study ◽

Functional Theory ◽

Heavy Doping ◽

The Impact

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Variation of AveragegValues and Effective Exchange Coupling Constants among [2Fe−2S] Clusters: A Density Functional Theory Study of the Impact of Localization (Trapping Forces) versus Delocalization (Double-Exchange) as Competing Factors

Inorganic Chemistry ◽

10.1021/ic701730h ◽

2008 ◽

Vol 47 (12) ◽

pp. 5394-5416 ◽

Cited By ~ 32

Author(s):

Maylis Orio ◽

Jean-Marie Mouesca

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Double Exchange ◽

Coupling Constants ◽

Density Functional Theory Study ◽

Functional Theory ◽

Effective Exchange ◽

Trapping Forces ◽

The Impact

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Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c10865 ◽

2021 ◽

Vol 13 (34) ◽

pp. 41303-41314

Author(s):

Joshua Tse ◽

Alex Aziz ◽

Joseph M. Flitcroft ◽

Jonathan M. Skelton ◽

Lisa J. Gillie ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Impact ◽

La Doped

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A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters

Advances in Quantum Chemistry - Advances in Quantum Chemistry: Ratner Volume ◽

10.1016/bs.aiq.2017.01.001 ◽

2017 ◽

pp. 117-145 ◽

Cited By ~ 1

Author(s):

Adam P. Ashwell ◽

Mark A. Ratner ◽

George C. Schatz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ag Nanoclusters ◽

The Impact ◽

Dependent Density

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A Density Functional Theory Study of the Fe(001)/Fe3O4(001) Interface

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.194.288 ◽

2012 ◽

Vol 194 ◽

pp. 288-291

Author(s):

Irina A. Shikhman ◽

Marina G. Shelyapina ◽

Galina S. Kupriyanova

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Tunnel Junction ◽

Density Functional ◽

Magnetic Tunnel Junction ◽

Density Functional Theory Study ◽

Promising Candidate ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

The Impact

Magnetite is a very promising candidate for hard electrode in magnetic tunnel junction devices due to its electronic and magnetic properties. Addition of a buffer iron layer improves required properties. Here we report on the results of our DFT study of the impact of the additional Fe buffer layer on the electronic and magnetic properties of magnetite.

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