CO adsorption on transition metal clusters: Trends from density functional theory

Surface Science ◽

10.1016/j.susc.2008.03.024 ◽

2008 ◽

Vol 602 (10) ◽

pp. 1858-1862 ◽

Author(s):

Constantinos D. Zeinalipour-Yazdi ◽

Andrew L. Cooksy ◽

Angelos M. Efstathiou

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Co Adsorption ◽

Transition Metal Clusters ◽

Functional Theory

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DENSITY FUNCTIONAL THEORY CALCULATION OF TRANSITION METAL CLUSTERS

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0048 ◽

2002 ◽

pp. 1439-1475 ◽

Author(s):

Andreas M. Köster ◽

Patrizia Calaminici ◽

Zeferino Gómez ◽

Ulises Reveles

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Density Functional Theory Calculation ◽

Transition Metal Clusters ◽

Functional Theory ◽

Theory Calculation

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13C NMR chemical-shift tensors of interstitial carbides in transition-metal clusters calculated by density-functional theory

Chemical Communications ◽

10.1039/cc9960001141 ◽

1996 ◽

pp. 1141 ◽

Author(s):

Martin Kaupp

Keyword(s):

Density Functional Theory ◽

Chemical Shift ◽

Transition Metal ◽

13C Nmr ◽

Density Functional ◽

Metal Clusters ◽

Transition Metal Clusters ◽

Functional Theory ◽

Chemical Shift Tensors ◽

Interstitial Carbides

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Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections

Physical Review B ◽

10.1103/physrevb.95.235422 ◽

2017 ◽

Vol 95 (23) ◽

Author(s):

Celso R. C. Rêgo ◽

Polina Tereshchuk ◽

Luiz N. Oliveira ◽

Juarez L. F. Da Silva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Van Der Waals ◽

Transition Metal Clusters ◽

Functional Theory

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A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

Journal of Chemical Theory and Computation ◽

10.1021/ct800361x ◽

2008 ◽

Vol 5 (1) ◽

pp. 144-154 ◽

Author(s):

Alessandro Bencini ◽

Federico Totti

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Magnetic Structure ◽

Density Functional ◽

Metal Clusters ◽

Nuclear Transition ◽

Transition Metal Clusters ◽

Functional Theory

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Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters

Recent Progress in Computational Sciences and Engineering ◽

10.1201/9780429070655-42 ◽

2019 ◽

pp. 173-176

Author(s):

M.E. Gruner ◽

G. Rollmann ◽

A. Hucht ◽

P. Entel

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Density Functional Theory Calculations ◽

Massively Parallel ◽

Transition Metal Clusters ◽

Functional Theory

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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

Physical Chemistry Chemical Physics ◽

10.1039/c7cp02240a ◽

2017 ◽

Vol 19 (23) ◽

pp. 15484-15502 ◽

Author(s):

Anderson S. Chaves ◽

Maurício J. Piotrowski ◽

Juarez L. F. Da Silva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Chemical Properties ◽

Physical And Chemical Properties ◽

Transition Metal Clusters ◽

Functional Theory ◽

Physical And Chemical ◽

And Chemical Properties

Subnanometric transition-metal (TM) clusters have attracted great attention due to their unexpected physical and chemical properties, leastwise compared to their bulk counterparts.

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Density Functional Theory Calculations on Cobalt and Platinum Transition Metal Clusters

Metallic Systems ◽

10.1201/b10835-11 ◽

2011 ◽

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Density Functional Theory Calculations ◽

Transition Metal Clusters ◽

Functional Theory

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Electronic Structure of Transition Metal Clusters from Density Functional Theory. 1. Transition Metal Dimers

The Journal of Physical Chemistry ◽

10.1021/jp950910g ◽

1996 ◽

Vol 100 (2) ◽

pp. 565-572 ◽

Author(s):

Masafumi Harada ◽

Hervé Dexpert

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Transition Metal ◽

Density Functional ◽

Metal Clusters ◽

Transition Metal Clusters ◽

Functional Theory

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Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis

Fuel ◽

10.1016/j.fuel.2020.117790 ◽

2020 ◽

Vol 275 ◽

pp. 117790 ◽

Author(s):

Karla Furtado Andriani ◽

Johnatan Mucelini ◽

Juarez L. F. Da Silva

Keyword(s):

Density Functional Theory ◽

Correlation Analysis ◽

Density Functional ◽

Metal Clusters ◽

Rank Correlation ◽

Transition Metal Clusters ◽

Spearman Rank Correlation ◽

Functional Theory ◽

Spearman Rank ◽

Spearman Rank Correlation Analysis

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Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

Computational Materials Science ◽

10.1016/j.commatsci.2021.110613 ◽

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 ◽

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