Lein Group - Publications

2010

1. "Homogeneous Gold Catalysis through Relativistic Effects: Addition of Water to Propyne"
   M. Lein, M. Rudolph, A. S. K. Hashmi, P. Schwerdtfeger Organometallics, 2010 in print
   
   

2009

2. "Kinetic and Thermodynamic Stability of the Group 13 Trihydrides"
   B. Vest, K. Klinkhammer, C. Thierfelder, M. Lein, P. Schwerdtfeger Inorg. Chem., 2009, 48/16, 7953-7961
   
   
3. "A systematic density functional and wavefunction-based study on dicarboxyl dianions ^-O₂C-R-CO₂^- with R = C₂, C₂X₂, C₂X₄, and C₆X₄ (X = H, F)"
   R. Tonner, M. Lein, R. Wesendrup, P. Schwerdtfeger Theor. Chem. Acc., 2009, 1-10
   
   
4. "Characterization of agostic interactions in theory and computation"
   M. Lein Coord. Chem. Rev., 2009, 253, 625-634
   
   

2008

5. "The adsorption of CO on charged and neutral Au and Au₂. A comparison between wave-function based and density functional theory"
   P. Schwerdtfeger, M. Lein, R. P. Krawczyk and C. R. Jacob J. Chem. Phys, 2008, 128,124302
   
   
6. "The strength of the σ-, π- and δ-bonds in Re₂Cl₈^2-"
   A. Krapp, M. Lein and G. Frenking Theor. Chem. Acc., 2008, 120, 313-320
   
   

2007

7. "Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems"
   A. Hermann, R. P. Krawczyk, M. Lein, P. Schwerdtfeger, I. P. Hamilton and J. J. P. Stewart Phys. Rev. A, 2007, 76, 013202-1-10
   
   
8. "The Search for the Species with the Highest Coordination Number"
   A. Hermann, M. Lein and P. Schwerdtfeger Angew. Chem. Int. Ed., 2007, 46/14, 2444-2447
   
   
9. "Theoretical investigations into trioxo group 7 compounds LRO₃ with perfluorated ligands."
   M. Lein, A. Hammerl, H. L. Hermann, P. Schwerdtfeger Polyhedron, 2007, 26/2, 486-492.
   
   

2006

10. "Back to the Basics. From Small Molecules to Materials and Surfaces"
    M. Lein (Ed.) Proceedings of the NZIC, 2006, New Zealand Institute of Chemistry, ISBN 978-0-473-11854-9
    
    

2005

11. "C₅H₄-BR₂ bending in ferrocenylboranes: A delocalized through-space interaction between iron and boron."
    M. Scheibitz; M. Bolte; J.W. Bats; H.-W. Lerner; I. Nowik; R.H. Herber; A. Krapp;M. Lein; M.C. Holthausen; M. Wagner Chem. Eur. J., 2005, 11/2, 584-603.
    
    
12. "Energy analysis of the chemical bond in group IV and V complexes: A Density Functional Theory study."
    O.K. Poleshchuk; E.L. Shevchenko; V. Branchadell; M. Lein, G. Frenking Int. J. Quantum Chem., 2005, 101/6, 869-877.
    
    
13. "Why do the heavy-atom analogues of acetylene E₂H₂ (E = Si-Pb) exhibit unusual structures?"
    M. Lein; A. Krapp; G. Frenking J. Am. Chem. Soc., 2005, 127/17, 6290-6299.
    
    
14. "The Nature of the Chemical Bond in the Light of an Energy Decomposition Analysis."
    M. Lein; G. Frenking in
    Theory and Applications of Computational Chemistry: The First Forty Years, Elsevier Science 2005, Editors: C. Dykstra; G. Frenking; K. Kim; G. Scuseria, ISBN 0-444-51719-7, 291-372.
    
    
15. "Electronic Structure of Main-group Compounds."
    G. Frenking; M. Lein in Encyclopedia of Inorganic Chemistry, 2^nd ed., John Wiley & Sons 2005, Editor: R.B. King, ISBN 0-470-86078-2, 1427-1455.
    
    
16. "The Chemistry and Physics of Heavy and Superheavy Elements"
    M. Lein and P. Schwerdtfeger (Eds.) Proceedings of the first German/New Zealand Workshop on Heavy and Superheavy Elements, 2005, Massey University Press, ISBN 0-473-10027-4
    
    

2004

17. "Christian Klixbull Jorgensen and the nature of the chemical bond in HArF."
    M. Lein; J. Frunzke; G. Frenking; Structure and Bonding, 2004, 106, 181-191.
    
    
18. "Where are the hydrogen atoms in [(η⁵-C₅H₅)(PH₃)₂W(H₂SiMe₂)]⁺? A theoretical study."
    K.K. Pandey; M. Lein; G. Frenking Organometallics 2004, 23/12, 2944-2948.
    
    
19. "Theoretical studies of inorganic compounds. Part 32 - Chemical bonding in octahedral XeF₆ and SF₆."
    M. Lein; G. Frenking Aust. J. Chem., 2004, 57/12, 1191-1195.
    
    

2003

20. "Structures and bonding of the sandwich complexes [Ti(η⁵-E₅)₂]^2- (E = CH, N, P, As, Sb): A theoretical study."
    M. Lein; J. Frunzke; G. Frenking Inorg. Chem. 2003, 42/8, 2504-2511.
    
    
21. "A novel class of aromatic compounds: metal-centered planar cations [Fe(Sb₅)]⁺ and [Fe(Bi₅)]⁺."
    M. Lein; J. Frunzke; G. Frenking Angew. Chem. Int. Ed. 2003, 42/11, 1303-1306.
    
    
22. "Metal germylyne complexes [M≡Ge-R] and metallogermylenes [M-Ge-R]: DFT analysis of the systems [(Cp)(CO)_nM≡GeMe] (M = Cr, Mo, W, Fe²⁺, n=2; M = Fe, n=1) and [(Cp)(CO)_nM-GeMe] (M = Cr, Mo, W, n=3; M = Fe, n=2)."
    K.K. Pandey; M. Lein; G. Frenking J. Am. Chem. Soc. 2003, 125, 1660-1668.
    
    
23. "Theoretical studies of inorganic compounds 27. Quantum chemical investigations of transition metal nitrido complexes with a TM-N-E linkage (E = main group element)."
    P. Spuhler; M. Lein; G. Frenking Z. Anorg. Allg. Chem. 2003, 629/5, 803-815.
    
    
24. "Theoretical studies of inorganic compounds. Part XXVIII. Energy decomposition analysis of the chemical bond in main group and transition metal compounds."
    M. Lein; A. Szabó A. Kovács; G. Frenking Faraday Discuss., 2003, 124/21, 365-378.
    
    

2002

25. "Structures, metal-ligand bond strength, and bonding analysis of ferrocene derivatives with group-15 heteroligands Fe(η⁵-E₅)₂ and FeCp(η⁵-E₅) (E = N, P, As, Sb). A theoretical study."
    J. Frunzke; M. Lein; G. Frenking Organometallics 2002, 21, 3351-3359.
    
    
26. "Towards a rigorously defined quantum chemical analysis of the chemical bond in donor-acceptor complexes."
    G. Frenking; K. Wichmann; N. Fröhlich; C. Loschen; M. Lein; J. Frunzke; V.M. Rayón Coord. Chem. Rev. 2002, 238/239, 55-82.
    
    
27. "The crucial question - Bound or unbound?" (Original title: "Die Gretchenfrage: Gebunden oder ungebunden?")
    J. Frunzke; M. Lein; G. Frenking Chem. unserer Zeit 2002, 36/2, 128-130.
    
    

2001

28. Iron bispentazole Fe(η⁵-N₅)₂, a theoretically predicted high-energy compound: Structure, bonding analysis, metal-ligand bond strength and a comparison with the isoelectronic ferrocene."
    M. Lein; J. Frunzke; A. Timoshkin; G. Frenking Chem. Eur. J. 2001, 7/19, 4155-4163.
    
    

2000

29. "Search for a parity-violating energy difference between enantiomers of a chiral iron complex."
    A.S. Lahamer; S.M. Mahurin; R.N. Compton; D. House; J.K. Lærdahl; M. Lein; P. Schwerdtfeger Phys. Rev. Lett. 2000, 85/21, 4470-4473.
    
    

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