Density Functional Theory Analysis of the Importance of Coordination Geometry for 5f36d1 versus 5f4 Electron Configurations in U(II) Complexes

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c02161 ◽

2021 ◽

Author(s):

Justin C. Wedal ◽

Filipp Furche ◽

William J. Evans

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coordination Geometry ◽

Theory Analysis ◽

Functional Theory

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Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis

Applied Surface Science ◽

10.1016/j.apsusc.2021.149780 ◽

2021 ◽

pp. 149780

Author(s):

Mingming Luo ◽

Chao Liu ◽

Meiling Liu ◽

Shaik Gouse Peera ◽

Tongxiang Liang

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Catalytic Mechanisms

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Delimiting the boron influence on the adsorptive properties of water and OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis

Surface Science ◽

10.1016/j.susc.2016.04.018 ◽

2016 ◽

Vol 653 ◽

pp. 27-33 ◽

Author(s):

Raciel Jaimes ◽

Jorge Vazquez-Arenas ◽

Ignacio González ◽

Marcelo Galván

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oh Radicals ◽

Theory Analysis ◽

Boron Doped Diamond ◽

Functional Theory ◽

Boron Doped ◽

Adsorptive Properties

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Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.07.004 ◽

2007 ◽

Vol 67 (1) ◽

pp. 214-224 ◽

Author(s):

N. Sundaraganesan ◽

S. Illakiamani ◽

C. Meganathan ◽

B. Dominic Joshua

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory

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Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+in Sulfuric Acid

Journal of the American Chemical Society ◽

10.1021/ja055756i ◽

2006 ◽

Vol 128 (14) ◽

pp. 4650-4657 ◽

Author(s):

Shaji Chempath ◽

Alexis T. Bell

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Sulfuric Acid ◽

Methane Oxidation ◽

Density Functional ◽

Reaction Pathway ◽

Theory Analysis ◽

Functional Theory ◽

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Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

Inorganic Chemistry ◽

10.1021/acs.inorgchem.6b00492 ◽

2016 ◽

Vol 55 (10) ◽

pp. 4941-4950 ◽

Author(s):

Kevin P. Browne ◽

Katie A. Maerzke ◽

Nicholas E. Travia ◽

David E. Morris ◽

Brian L. Scott ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory

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Density Functional Theory Analysis of Host–Guest Interactions in Cu(II)-Based Metal–Organic Frameworks for Pesticide Detection

ACS Applied Nano Materials ◽

10.1021/acsanm.9b01067 ◽

2019 ◽

Vol 2 (9) ◽

pp. 5469-5474 ◽

Author(s):

Shibashis Halder ◽

Arpita Barma ◽

Corrado Rizzoli ◽

Pritam Ghosh ◽

Partha Roy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Organic Frameworks ◽

Theory Analysis ◽

Pesticide Detection ◽

Functional Theory ◽

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Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C5Me4H)2Sc]2(μ-η2:η2-N2)

Journal of the American Chemical Society ◽

10.1021/ja102681w ◽

2010 ◽

Vol 132 (32) ◽

pp. 11151-11158 ◽

Author(s):

Selvan Demir ◽

Sara E. Lorenz ◽

Ming Fang ◽

Filipp Furche ◽

Gerd Meyer ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Dinitrogen Complex

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A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)

The Journal of Physical Chemistry B ◽

10.1021/jp002797m ◽

2001 ◽

Vol 105 (38) ◽

pp. 9171-9182 ◽

Author(s):

Sanket K. Desai ◽

Venkataraman Pallassana ◽

Matthew Neurock

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Density Functional ◽

Water Molecules ◽

Theory Analysis ◽

Functional Theory ◽

Effect Of Water

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Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals

The Journal of Chemical Physics ◽

10.1063/1.2717168 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154703 ◽

Author(s):

Frédéric Labat ◽

Philippe Baranek ◽

Christophe Domain ◽

Christian Minot ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Exchange Correlation ◽

Structural And Electronic Properties ◽

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Density Functional Theory Analysis of Carboxylate-Bridged Diiron Units in Two-Dimensional Metal−Organic Grids

Journal of the American Chemical Society ◽

10.1021/ja060180y ◽

2006 ◽

Vol 128 (17) ◽

pp. 5634-5635 ◽

Author(s):

Ari P. Seitsonen ◽

Magalí Lingenfelder ◽

Hannes Spillmann ◽

Alexandre Dmitriev ◽

Sebastian Stepanow ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Two Dimensional ◽

Theory Analysis ◽

Functional Theory ◽

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