Page tree

Versions Compared


  • This line was added.
  • This line was removed.
  • Formatting was changed.


[1] A. Genest, A. Woiterski, S. Krüger, A. M. Shor, N. Rösch:
The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu 13 (SCH2CH 3 ) 8 J. Chem. Theor. Comp. 2, 47-58 (2006). DOI: 10.1021/ct050202r

[2] I.V. Yudanov, K.M. Neyman, N. Rösch:
Density Functional Study of Pd Nanoparticles with Subsurface Impurities of Light Element Atoms, Phys. Chem. Chem. Phys. 6, 116-123 (2004). DOI: 10.1039/b311054k

[3] K.M. Neyman, C.Inntam, A.B. Gordienko, I.V. Yudanov, N. Rösch:
Adsorption of Carbon on Pd Clusters of Nanometer Size. A First-Principles Theoretical Study, J. Chem. Phys. 122, 174705, 1-9 (2005). DOI: 10.1063/1.1888385

[4] A. Del Vitto, L. Giordano, G. Pacchioni, N. Rösch:
CO Adsorption on Ni 4  and Ni 8  Clusters Deposited on Regular and Defect Sites of the MgO (001) Surface, Surf. Sci. 575, 103-114 (2005). DOI: 10.1016/j.susc.2004.11.019

[5] A. Genest, S. Krüger, A.B. Gordienko, N. Rösch:
Gold-Thiolate Clusters: A Relativistic Density Functional Study of the Model Species Au 13 (SR) n , R = H, CH 3 , n = 4, 6, 8, Z. Naturforsch. 59b, 1585-1599 (2004). PDF


See also a related topic Zeolites

[6] I I. Yudanov, G. Pacchioni, K. Neyman, N. Rösch:
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface, J. Phys. Chem. B  101, 2786-2792 (1997). DOI: 10.1021/jp962487x

[7] K K. M. Neyman, C. Inntam, V. A. Nasluzov, R. Kosarev, N. Rösch:
Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment, Appl. Phys. A, 78, 823-828 (2004). DOI: 10.1007/s00339-003-2437-5

[8] K. M. Neyman, C. Inntam, A. V. Matveev, V. A. Nasluzov, N. Rösch:
Single d-Metal Atoms on Fs and Fs+ Defects of MgO(001): A Theoretical Study across the Periodic Table, J. Am. Chem. Soc. 127, 11652-11660 (2005). DOI: 10.1021/ja052437i

[9] K K. M. Neyman, Chan Inntam, L. V. Moskaleva, N. Rösch:
Density Functional Embedded Cluster Study of Cu4, Ag4 and Au4 Species Interacting with Oxygen Vacancies on the MgO(001) Surface, Chem. Eur. J., 13, 277-286 (2007). DOI: 10.1002/chem.200600545