From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on “Chemical bonding of a molecular transition-metal ion in a crystalline environment”

2000 ◽  
pp. 311-312
Author(s):  
Dennis R. Salahub
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Chemical Bonding ◽  
Metal Ion ◽  
Density Functional ◽  
Scattered Wave ◽  
Functional Theory ◽  
Transition Metal Ion ◽  
Crystalline Environment ◽  
Molecular Transition

scholarly journals Vibrational Spectroscopy and Density Functional Theory of Transition-Metal Ion−Benzene and Dibenzene Complexes in the Gas Phase

2004 ◽  
Vol 126 (35) ◽  
pp. 10981-10991 ◽  
Author(s):  
Todd D. Jaeger ◽  
Deniz van Heijnsbergen ◽  
Stephen J. Klippenstein ◽  
Gert von Helden ◽  
Gerard Meijer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Metal Ion ◽  
Density Functional ◽  
Functional Theory ◽  
Transition Metal Ion

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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