Dr. Matthias Lein

RESEARCH INTERESTS

1. Methods

   Computational Chemistry — Technical and numerical aspects of computations. Ab-initio, QM-MM and semi-empirical methods as well as molecular mechanics.

   Density Functional Theory — Theory and application of the density functional method. Calibration and benchmarking of density functionals. Limitations of current functionals.

   ab-initio Wavefunction Theory — Accurate description of the electron density. Single and multi-reference methods. Basis-set effects in ab-initio theory. Convergence of wavefunction methods. Relativistic effects in Chemistry.

   Bonding Theory — Quantitative and qualitative theoretical description of chemical bonding. Models of the chemical bond: AIM, EDA, ELF, NBO.

2. Fields

   Coordination Chemistry — Donor-acceptor vs covalent bonding. Unusual bonding patterns of transition-metal compounds. Electronic structure of coordination compounds. Ligand Field Theory vs Molecular Orbital Theory.

   Organometallic Chemistry — Compounds with one or more carbon-metal bonds. Metal ligand interaction. Design and analysis of organometallic catalysts and catalytic cycles.

   Cluster Chemistry — Global minima of atomic clusters. Physical properties of atomic clusters. Methods for the theoretical description of clusters. Transition from clusters to bulk material. Implications for nano-structure and nano-technology.

   Bioinorganic Chemistry — Natural and anthropogenic compounds with one or more metal centers. Protein-drug interaction. Chemical pathways of drugs and pollutants. Design and analysis of biologically relevant systems.

   Physical Chemistry — Prediction of physical properties: Structure, vibrational analysis, IR, Raman, NMR chemical shifts and spin-spin coupling, electronic excitations and excited states.

3. See the Research Page for details about current and past research programmes.

Senior Research Officer in Computational Chemistry

Centre for Theoretical Chemistry and Physics
New Zealand Institute for Advanced Study
Massey University Auckland
Private Bag 102904
North Shore MSC, 0745 Auckland
New Zealand
Phone +64 (0)9 443 9785
Fax +64 (0)9 443 9779
Email: m.lein@massey.ac.nz

Courier address:
Building 44, Turitea Place,
Oteha Rohe Precinct, Gate 4 (off Albany Highway)
Massey University Auckland,
Albany, Auckland 0745

office hours:

Mondays 2.00pm - 2.45pm
Fridays 2.00pm - 2.45pm

Enquiries from prospective students and postdocs welcome

Recent Publications

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