The role of Mn and Fe transition metal atoms mediation on the aniline adsorption by B40 fullerene: A computational investigation

2019 ◽  
Vol 294 ◽  
pp. 111638 ◽  
Author(s):  
Masoomeh Keyhanian ◽  
Davood Farmanzadeh
Keyword(s):  
Transition Metal ◽  
Computational Investigation ◽  
Metal Atoms ◽  
Transition Metal Atoms

Inside Cover: Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms (ChemPhysChem 11/2012)

ChemPhysChem ◽  
2012 ◽  
Vol 13 (11) ◽  
pp. 2618-2618
Author(s):  
Oleg A. Filippov ◽  
Natalia V. Belkova ◽  
Lina M. Epstein ◽  
Agusti Lledos ◽  
Elena S. Shubina
Keyword(s):  
Transition Metal ◽  
Metal Atoms ◽  
Dihydrogen Bonds ◽  
Transition Metal Atoms

scholarly journals Role of the presence of transition-metal atoms at the antisites in CrAs, CrSe and VAs zinc-blende compounds

2008 ◽  
Vol 320 (3-4) ◽  
pp. 197-203 ◽  
Author(s):  
K. Özdog˜an ◽  
I. Galanakis ◽  
E. Şaşıog˜lu ◽  
B. Aktaş
Keyword(s):  
Transition Metal ◽  
Zinc Blende ◽  
Metal Atoms ◽  
Transition Metal Atoms

scholarly journals Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

2017 ◽  
Vol 19 (3) ◽  
pp. 1945-1952 ◽  
Author(s):  
Masahiko Matsubara ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Group V ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
P Type

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the HSE06 hybrid functional.

Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms

ChemPhysChem ◽  
2012 ◽  
Vol 13 (11) ◽  
pp. 2677-2687 ◽  
Author(s):  
Oleg A. Filippov ◽  
Natalia V. Belkova ◽  
Lina M. Epstein ◽  
Agusti Lledos ◽  
Elena S. Shubina
Keyword(s):  
Transition Metal ◽  
Metal Atoms ◽  
Dihydrogen Bonds ◽  
Transition Metal Atoms

Transition metal atoms on different alumina phases: The role of subsurface sites on catalytic activity

2003 ◽  
Vol 67 (11) ◽  
Author(s):  
S. N. Rashkeev ◽  
K. Sohlberg ◽  
M. V. Glazoff ◽  
J. Novak ◽  
S. J. Pennycook ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Atoms ◽  
Transition Metal Atoms
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