An ab initio study of transition metal clusters

Electronic Structure of Alloys, Surfaces and Clusters ◽

10.1201/9781482288124-19 ◽

2002 ◽

pp. 364-381

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Metal Clusters ◽

Transition Metal Clusters ◽

Ab Initio Study

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ChemInform Abstract: Large-Scale ab initio Simulations of Binary Transition Metal Clusters for Storage Media Materials

10.1002/chin.200923205 ◽

2009 ◽

Vol 40 (23) ◽

Author(s):

P. Entel ◽

M. E. Gruner

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Large Scale ◽

Metal Clusters ◽

Transition Metal Clusters ◽

Ab Initio Simulations ◽

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Catalytic Ability Comparison of Five Transition Metal Clusters (Zn, Cu, Fe, Ni, and Ru) for Heat‐Induced Graphene Etching by Ab Initio Molecular Dynamics Simulations

Advanced Theory and Simulations ◽

10.1002/adts.202100380 ◽

2021 ◽

pp. 2100380

Author(s):

Jie Bie ◽

Jinlan Wang ◽

Shuang Chen ◽

Wei Fa

Keyword(s):

Molecular Dynamics ◽

Transition Metal ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Metal Clusters ◽

Ab Initio Molecular Dynamics ◽

Transition Metal Clusters ◽

Dynamics Simulations

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Precise ab initio calculations of the 3d transition-metal clusters: Sc2

AIP Advances ◽

10.1063/1.3584201 ◽

2011 ◽

Vol 1 (2) ◽

pp. 022108 ◽

Author(s):

Ilya G. Kaplan ◽

Ulises Miranda

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Ab Initio ◽

Metal Clusters ◽

Transition Metal Clusters

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Precise ab initio Calculations of the 3D Transition-Metal Clusters: Sc2

Prime Archives in Physical Sciences ◽

10.37247/paphys.1.2020.8 ◽

2020 ◽

Author(s):

Ilya G Kaplan ◽

Ulises Miranda

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Ab Initio ◽

Metal Clusters ◽

Transition Metal Clusters

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Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study

Physical Review B ◽

10.1103/physrevb.96.174208 ◽

2017 ◽

Vol 96 (17) ◽

Author(s):

Dil K. Limbu ◽

Raymond Atta-Fynn ◽

David A. Drabold ◽

Stephen R. Elliott ◽

Parthapratim Biswas

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Comparative Study ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

Metal Clusters ◽

Transition Metal Clusters

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Catalytic Reactions of Transition Metal Clusters and Surfaces From Ab-Initio Theory

Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces ◽

10.1007/978-94-011-2822-3_11 ◽

1992 ◽

pp. 251-285 ◽

Author(s):

H. Nakatsuji ◽

H. Nakai ◽

M. Hada

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Metal Clusters ◽

Catalytic Reactions ◽

Transition Metal Clusters ◽

Ab Initio Theory

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Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Molecular Systems Design & Engineering ◽

10.1039/d1me00046b ◽

2021 ◽

Author(s):

Saber Gueddida ◽

Michael Badawi ◽

Tejraj Aminabhavi ◽

Sébastien Lebègue

Keyword(s):

Transition Metal ◽

Competitive Adsorption ◽

Metal Clusters ◽

Hydrocarbon Fuel ◽

Energy Performance ◽

Transition Metal Clusters ◽

Gas Emissions ◽

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

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Bridging Aromatic/Antiaromatic Units. Recent Advances in Aromaticity and Antiaromaticity in Main‐group and Transition‐metal Clusters From Bonding and Magnetic analyses

European Journal of Inorganic Chemistry ◽

10.1002/ejic.202100519 ◽

2021 ◽

Author(s):

Nikolay V. Tkachenko ◽

Ivan A. Popov ◽

Maksim Kulichenko ◽

Nikita Fedik ◽

Zhong-Ming Sun ◽

...

Keyword(s):

Transition Metal ◽

Metal Clusters ◽

Transition Metal Clusters ◽

Recent Advances

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Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c00397 ◽

2021 ◽

Author(s):

Giovanni Li Manni ◽

Werner Dobrautz ◽

Nikolay A. Bogdanov ◽

Kai Guther ◽

Ali Alavi

Keyword(s):

Transition Metal ◽

Metal Clusters ◽

Spin Exchange ◽

Transition Metal Clusters ◽

Singlet States ◽

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Ab initio study of magnetic nanopatterning of a hybrid transition metal dichalcogenides/Ir(111) system via magnetic clusters

Physical Review Materials ◽

10.1103/physrevmaterials.3.094002 ◽

2019 ◽

Vol 3 (9) ◽

Author(s):

Vasile Caciuc ◽

Nicolae Atodiresei ◽

Stefan Blügel

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Transition Metal Dichalcogenides ◽

Magnetic Clusters ◽

Ab Initio Study ◽

Metal Dichalcogenides

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