Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

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 decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118027 ◽

2021 ◽

pp. 118027

Author(s):

Mengna Bai ◽

Jiu Chen ◽

Zhitao Feng ◽

Yanyan Sun ◽

Yingyuan Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Impact

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Catalytic Effect of Alkali and Alkaline Earth Metals in Lignin Pyrolysis: A Density Functional Theory Study

Energy & Fuels ◽

10.1021/acs.energyfuels.0c01897 ◽

2020 ◽

Vol 34 (8) ◽

pp. 9734-9740 ◽

Cited By ~ 3

Author(s):

Keunhong Jeong ◽

Hye Jin Jeong ◽

Gunwoo Lee ◽

Sang Hoon Kim ◽

Kwang Ho Kim ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkaline Earth ◽

Catalytic Effect ◽

Alkaline Earth Metals ◽

Density Functional Theory Study ◽

Functional Theory

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The catalytic effect of Nb, NbO and Nb2O5 with different surface planes on dehydrogenation in MgH2: Density functional theory study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.02.044 ◽

2013 ◽

Vol 580 ◽

pp. S25-S28 ◽

Cited By ~ 15

Author(s):

Keisuke Takahashi ◽

Shigehito Isobe ◽

Somei Ohnuki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Effect ◽

Density Functional Theory Study ◽

Functional Theory

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Catalytic effect of molecular iodine in Diels–Alder reaction: a density functional theory study

Structural Chemistry ◽

10.1007/s11224-011-9803-2 ◽

2011 ◽

Vol 22 (5) ◽

pp. 1075-1085 ◽

Cited By ~ 2

Author(s):

Sanjib Deuri ◽

Prodeep Phukan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Effect ◽

Molecular Iodine ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction

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

The European Physical Journal D ◽

10.1140/epjd/e2014-40816-1 ◽

2014 ◽

Vol 68 (8) ◽

Cited By ~ 8

Author(s):

Phuong Mai Dinh ◽

Cong Zhang Gao ◽

Peter Klüpfel ◽

Paul-Gerhard Reinhard ◽

Eric Suraud ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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