The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8

Alexander Genest; André Woiterski; Sven Krüger; Aleksey M. Shor; Notker Rösch

doi:10.1021/ct050202r

The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8

Journal of Chemical Theory and Computation ◽

10.1021/ct050202r ◽

2005 ◽

Vol 2 (1) ◽

pp. 47-58 ◽

Cited By ~ 10

Author(s):

Alexander Genest ◽

André Woiterski ◽

Sven Krüger ◽

Aleksey M. Shor ◽

Notker Rösch

Keyword(s):

Molecular Mechanics ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Molecular Orbitals ◽

Full Density

Download Full-text

'Perfect Match'—Combining Density Functional Calculations with Spectroscopic Characterization of Transition Metal Clusters

Australian Journal of Chemistry ◽

10.1071/ch05048 ◽

2005 ◽

Vol 58 (7) ◽

pp. 564 ◽

Cited By ~ 1

Author(s):

Magdalene A. Addicoat

Keyword(s):

Transition Metal ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Perfect Match ◽

Spectroscopic Characterization ◽

Transition Metal Clusters

Download Full-text

Density-functional calculations of atomic and molecular adsorptions on 55-atom metal clusters: Comparison with (111) surfaces

Chemical Physics Letters ◽

10.1016/j.cplett.2005.02.018 ◽

2005 ◽

Vol 405 (1-3) ◽

pp. 79-83 ◽

Cited By ~ 29

Author(s):

Yasuharu Okamoto

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters

Download Full-text

Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

Journal of Computational Chemistry ◽

10.1002/jcc.22884 ◽

2012 ◽

Vol 33 (6) ◽

pp. 652-658 ◽

Cited By ~ 25

Author(s):

M. Kaukonen ◽

A. Gulans ◽

P. Havu ◽

E. Kauppinen

Keyword(s):

Carbon Nanotubes ◽

Molecular Mechanics ◽

Density Functional Calculations ◽

Density Functional ◽

Van Der Waals ◽

Small Diameter ◽

Lennard Jones

Download Full-text

Electronic structure of coinage metal clusters M20 (M = Cu, Ag, Au) from density functional calculations and the phenomenological shell model

Chemical Physics Letters ◽

10.1016/j.cplett.2018.05.077 ◽

2018 ◽

Vol 706 ◽

pp. 127-132 ◽

Cited By ~ 3

Author(s):

Pham Vu Nhat ◽

Truong Ba Tai

Keyword(s):

Electronic Structure ◽

Shell Model ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Coinage Metal

Download Full-text

A comparative study of density functional calculations with experimental molecular mechanics and analysis of complexation between the sodium ion and lariat crown ethers

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.11.030 ◽

2008 ◽

Vol 888 (1-3) ◽

pp. 33-47 ◽

Cited By ~ 2

Author(s):

Chia-Ching Su

Keyword(s):

Comparative Study ◽

Molecular Mechanics ◽

Crown Ethers ◽

Density Functional Calculations ◽

Density Functional ◽

Sodium Ion

Download Full-text

Density Functional Calculations of Metal Clusters

Metallic Systems ◽

10.1201/b10835-10 ◽

2011 ◽

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters

Download Full-text

Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters

Physical Review A ◽

10.1103/physreva.63.063201 ◽

2001 ◽

Vol 63 (6) ◽

Cited By ~ 35

Author(s):

S. J. A. van Gisbergen ◽

J. M. Pacheco ◽

E. J. Baerends

Keyword(s):

Alkali Metal ◽

Absorption Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Alkali Metal Clusters

Download Full-text

Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from‘First Principles’ Density Functional Calculations

Metal Clusters in Chemistry ◽

10.1002/9783527618316.ch4f ◽

2008 ◽

pp. 1392-1433 ◽

Cited By ~ 3

Author(s):

Gianfranco Pacchioni ◽

Sven Krger ◽

Notker Rsch

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Transition Metal Clusters

Download Full-text

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Indian Journal Of Applied Research ◽

10.15373/2249555x/nov2012/52 ◽

2011 ◽

Vol 2 (2) ◽

pp. 139-141

Author(s):

Vinita Prajapati ◽

◽

P.L.Verma P.L.Verma ◽

Dhirendra Prajapati ◽

B.K.Gupta B.K.Gupta

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional

Download Full-text

Density functional calculations

Physics Subject Headings (PhySH) ◽

10.29172/50f22423-51dd-440c-a869-bb9c157808bb ◽

2018 ◽

Keyword(s):

Density Functional Calculations ◽

Density Functional

Download Full-text

The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8

'Perfect Match'—Combining Density Functional Calculations with Spectroscopic Characterization of Transition Metal Clusters

Density-functional calculations of atomic and molecular adsorptions on 55-atom metal clusters: Comparison with (111) surfaces

Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

Electronic structure of coinage metal clusters M20 (M = Cu, Ag, Au) from density functional calculations and the phenomenological shell model

A comparative study of density functional calculations with experimental molecular mechanics and analysis of complexation between the sodium ion and lariat crown ethers

Density Functional Calculations of Metal Clusters

Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters

Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from‘First Principles’ Density Functional Calculations

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Density functional calculations

Electronic structure of coinage metal clusters M20 (M = Cu, Ag, Au) from density functional calculations and the phenomenological shell model