Density functional theory
            study of
            
              CO
              2
            
            capture and storage promotion using manipulation of graphyne by 3
            d
            and 4
            d
            transition metals

Transition Metals ◽

Density Functional ◽

Functional Theory ◽

And Storage

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 ◽

Cited By ~ 34

Author(s):

B.R. Pauw ◽

W.P. Kalisvaart ◽

S.X. Tao ◽

M.T.M. Koper ◽

A.P.J. Jansen ◽

...

Keyword(s):

Transition Metals ◽

Density Functional ◽

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 ◽

Cited By ~ 143

Author(s):

F. Viñes ◽

C. Sousa ◽

P. Liu ◽

J. A. Rodriguez ◽

F. Illas

Keyword(s):

Electronic Structure ◽

Transition Metals ◽

Density Functional ◽

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):

Transition Metals ◽

Titanium Alloys ◽

Density Functional ◽

Functional Theory ◽

Structures And Properties

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):

Magnetic Properties ◽

Transition Metals ◽

Density Functional ◽

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 ◽

Cited By ~ 50

Author(s):

Mahdi Sargolzaei ◽

Farideh Gudarzi

Keyword(s):

Magnetic Properties ◽

Transition Metals ◽

Density Functional ◽

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 ◽

Cited By ~ 5

Author(s):

Jiao Jiao ◽

Shao-Yue Bu ◽

Gui-Chang Wang ◽

Xian-He Bu

Keyword(s):

Transition Metals ◽

Density Functional ◽

First Principle ◽

Principle Density Functional Theory

Functional Theory ◽

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 ◽

Cited By ~ 34

Author(s):

Gui-Chang Wang ◽

Yu-Hua Zhou ◽

Junji Nakamura

Keyword(s):

Transition Metals ◽

First Principles ◽

Density Functional ◽

Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study

Physical Review B ◽

10.1103/physrevb.81.033402 ◽

2010 ◽

Vol 81 (3) ◽

Cited By ~ 62

Author(s):

Sebastian Schnur ◽

Axel Groß

Keyword(s):

Transition Metals ◽

Density Functional ◽

Adsorption Properties ◽

Functional Theory ◽

Early Transition

Screening of Oxygen-Reduction-Reaction-Efficient Electrocatalysts Based on Ag–M (M = 3d, 4d, and 5d Transition Metals) Nanoalloys: A Density Functional Theory Study

Energy & Fuels ◽

10.1021/acs.energyfuels.6b02991 ◽

2017 ◽

Vol 31 (2) ◽

pp. 1874-1881 ◽

Cited By ~ 10

Author(s):

Mahesh Datt Bhatt ◽

Geunsik Lee ◽

Jae Sung Lee

Keyword(s):

Transition Metals ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Coordination Ability of Polyether and Polyamine Ligands: A Density Functional Theory Study of First- and Second-Row Transition Metals

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.3166 ◽

2013 ◽

Vol 10 (9) ◽

pp. 2034-2040 ◽

Cited By ~ 7

Author(s):

FranciscoC. A. Lima ◽

RommelB. Viana ◽

JoséW. M. Carneiro ◽

Moacyr Comar, Jr. ◽

AlbéricoB. F. da Silva

Keyword(s):

Transition Metals ◽

Density Functional ◽

Functional Theory ◽

Coordination Ability