Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.04.034 ◽

2008 ◽

Vol 862 (1-3) ◽

pp. 80-84 ◽

Author(s):

Jiao Jiao ◽

Shao-Yue Bu ◽

Gui-Chang Wang ◽

Xian-He Bu

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Principle Density Functional Theory

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Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1839552 ◽

2005 ◽

Vol 122 (4) ◽

pp. 044707 ◽

Author(s):

Gui-Chang Wang ◽

Yu-Hua Zhou ◽

Junji Nakamura

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Surface Interaction between Ethylene, Hydroxide Ion, and Titanium Dioxide Anatase (001): A First Principle Density Functional Theory Study

Proceedings of the 3rd International Conference on Computation for Science and Technology ◽

10.2991/iccst-15.2015.31 ◽

2015 ◽

Author(s):

Paulus Himawan ◽

Mohammad Kemal Agusta ◽

Hermawan Kresno Dipojono ◽

Ganes Shukri ◽

Nugraha Nugraha

Keyword(s):

Density Functional Theory ◽

Titanium Dioxide ◽

Density Functional ◽

Surface Interaction ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxide Ion ◽

Principle Density Functional Theory

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Cubic MgH2 stabilized by alloying with transition metals: A density functional theory study

Acta Materialia ◽

10.1016/j.actamat.2008.02.028 ◽

2008 ◽

Vol 56 (13) ◽

pp. 2948-2954 ◽

Author(s):

B.R. Pauw ◽

W.P. Kalisvaart ◽

S.X. Tao ◽

M.T.M. Koper ◽

A.P.J. Jansen ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

The Journal of Chemical Physics ◽

10.1063/1.1888370 ◽

2005 ◽

Vol 122 (17) ◽

pp. 174709 ◽

Author(s):

F. Viñes ◽

C. Sousa ◽

P. Liu ◽

J. A. Rodriguez ◽

F. Illas

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Structures and Properties of β-Titanium Alloys Doped with Trace Transition Metals: A Density Functional Theory Study

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024420100283 ◽

2020 ◽

Vol 94 (10) ◽

pp. 2055-2063

Author(s):

Jia Song ◽

Luyu Wang ◽

Liang Zhang ◽

Kaiqi Wu ◽

Wenheng Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Titanium Alloys ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structures And Properties

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Characterization of the High-Pressure Structures and Phase Transformations in SnO2. A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp067443v ◽

2007 ◽

Vol 111 (23) ◽

pp. 6479-6485 ◽

Author(s):

L. Gracia ◽

A. Beltrán ◽

J. Andrés

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Phase Transformations ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Magnetic properties of 3d transition metals adsorbed on benzene: a density functional theory study

Journal of Physics Conference Series ◽

10.1088/1742-6596/248/1/012046 ◽

2010 ◽

Vol 248 ◽

pp. 012046

Author(s):

Mahdi Sargolzaei ◽

Farideh Gudarzi

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Magnetic properties of single 3d transition metals adsorbed on graphene and benzene: A density functional theory study

Journal of Applied Physics ◽

10.1063/1.3636112 ◽

2011 ◽

Vol 110 (6) ◽

pp. 064303 ◽

Author(s):

Mahdi Sargolzaei ◽

Farideh Gudarzi

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Synthesis and Characterization of Four Coordinated Palladium (II) Complex with N2O Donor Schiff Base: Interaction with Calf Thymus-DNA, Density Functional Theory Study and Antibacterial Activity

Journal of Chemical and Biological Interfaces ◽

10.1166/jcbi.2013.1013 ◽

2013 ◽

Vol 1 (2) ◽

pp. 100-107 ◽

Author(s):

Madhumita Hazra ◽

Tanushree Dolai ◽

Akhil Pandey ◽

Subrata Kumar Dey ◽

Animesh Patra

Keyword(s):

Density Functional Theory ◽

Antibacterial Activity ◽

Density Functional ◽

Synthesis And Characterization ◽

Density Functional Theory Study ◽

Base Interaction ◽

Functional Theory ◽

Calf Thymus ◽

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Al atom on MoO3(010) surface: adsorption and penetration using density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07440a ◽

2016 ◽

Vol 18 (10) ◽

pp. 7359-7366 ◽

Author(s):

Hong-Zhang Wu ◽

Sateesh Bandaru ◽

Da Wang ◽

Jin Liu ◽

Woon Ming Lau ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Surface Adsorption ◽

Unit Cell ◽

First Principle ◽

Interfacial Interactions ◽

Functional Theory ◽

Principle Density Functional Theory

This study employs first-principle density functional theory to model Al/MoO3 by placing an Al adatom onto a unit cell of a MoO3(010) slab, and to probe the initiation of interfacial interactions of Al/MoO3 nanothermite by tracking the adsorption and subsurface-penetration of the Al adatom.

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