Institute of Theoretical Physics

Department of Applied Theoretical Physics

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Bibliography

1: ``First-Principles Investigation of Enantioselective Catalysis: Asymmetric Allylic Amination with Pd Complexes Bearing P, N Ligands'', P.E. Blöchl and A. Togni, Organometallics 15, 4125 (1996).
2: ``Projector Augmented Wave Method'', P.E. Blöchl, Phys. Rev. B 50, 17953 (1994).
3: ``Inhomogeneous Electron Gas'', P. Hohenberg and W. Kohn, Phys. Rev. 136 B 864 (1964); ``Selfconsistent Equations including exchange and Correlation Effects'', W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965)
4: ``Density Functional Thermochemistry II. The effect of the Perdew-Wang Generalized-Gradient Correlation Correction'', A.D. Becke, J. Chem. Phys. 97, 9173 (1992), ``Basis-set-free local density-functional calculations of geometries of polyatiomic molecules'', R.M. Dickson and A.D. Becke, J. Chem. Phys. 99, 3898 (1993).
5: ``Unified Approach for Molecular Dynamics and Density Functional Theory'', R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
6: ``The Unified Approach for Molecular Dynamics and Density Functional Theory'', R. Car and M. Parrinello, in Simple molecular systems at very high density ed. A. Polian et al. (Plenum, New York, 1989) p455-476.
7: G. Pastore, E. Smargiassi and F. Buda, Phys. Rev. A 44, 6334 (1991).
8: ``Molecular Dynamics without Effective Potentials via the Car-Parrinello Approach'', D.K. Kremler and P.A. Madden, Mol. Phys. 70, 921 (1990).
9: ``Electrostatic decoupling of plane wave expanded densities and derived atomic point charges'', P.E. Blöchl, J. Chem. Phys. 103, 7422 (1995).

Peter Blöchl