Fakultät für Chemie - D. Andrae
 
 
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Universität Bielefeld > Department of Chemistry > Theoretical Chemistry > D. Andrae
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1990 - 1999


  1. D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß
    Energy-adjusted ab initio pseudopotentials for the second and third row transition elements
    Theor. Chim. Acta 77 (1990) 123-141

  2. D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß
    Energy-adjusted ab initio pseudopotentials for the second and third row transition elements: molecular test for M2 (M = Ag, Au) and MH (M = Ru, Os)
    Theor. Chim. Acta 78 (1991) 247-266

  3. P. Schwerdtfeger, J. S. McFeaters, J. J. Moore, D. M. McPherson, R. P. Cooney, G. A. Bowmaker, M. Dolg, D. Andrae
    Theoretical Studies of Chemisorption and Dimer Model Systems: Møller-Plesset and Configuration Interaction Calculations on PdH, PdC, PdO, PdF, Pd2, and PdCO
    Langmuir 7 (1991) 116-125

  4. D. Andrae, M. Dolg, M. Fischer, F.-X. Fraschio, H. Hayd, M. Kohout, H. Preuß, G. Wenzler
    Einsatz computerorientierter Methoden in der Wirkstofforschung, Teilprojekt II
    Programm Biotechnologie 2000 der Bundesregierung - Zellbiologische Forschung und Proteinforschung - Synthetische Biologie, Proteindesign (BMFT/BEO), Jahresbericht 1991 (in German)

  5. D. Andrae, M. Dolg, H. Stoll, H. Preuß
    Comment on ``Spectroscopic Constants and Potential Energy Curves of OsH'' by M. Benavenides-Garcia and K. Balasubramanian
    J. Mol. Spectrosc. 155 (1992) 430-432

  6. K. Balasubramanian, D. Andrae, M. Dolg, H. Stoll, H. Preuß
    Comparison of Spectroscopic Constants of OsH from Different ab Initio Calculations
    J. Mol. Spectrosc. 160 (1993) 585-589

  7. D. Andrae, M. Dolg, H. Stoll, W. C. Ermler
    Comment on ``Comparison of the Widely Used HF Pseudopotentials: MH+ (M = Fe, Ru, Os)'' by T. Leininger, J.-F. Riehl, G.-H. Jeung and M. Pélissier
    Chem. Phys. Lett. 220 (1994) 341-344

  8. D. Andrae
    Energiejustierte ab-initio-Pseudopotentiale für mehrkernige Systeme
    Dissertation, Institut für Theoretische Chemie, Universität Stuttgart, 1994 (in German)

  9. A. Savin, D. Andrae, R. Löw, R. Merkle
    Quantenchemische Rechnungen für elektronische Zustände in Schalt- und Leitungsmolekülen
    Physikalische und chemische Grundlagen der Molekularelektronik (SFB 329, Teilprojekt B6), Arbeits- und Ergebnisbericht 1992-1994, pp. 155-172 (in German)

  10. D. Andrae, J. Hinze
    Numerical Electronic Structure Calculations for Atoms. I. Generalized Variable Transformation and Nonrelativistic Calculations
    Int. J. Quantum Chem. 63 (1997) 65-91

  11. D. Andrae
    Recursive evaluation of expectation values < r k > for arbitrary states of the relativistic one-electron atom
    J. Phys. B: At. Mol. Opt. Phys. 30 (1997) 4435-4451

  12. W. H. E. Schwarz, D. Andrae, S. R. Arnold, J. Heidberg, H. Hellmann jr., J. Hinze, A. Karachalios, M. A. Kovner, P. C. Schmidt, L. Zülicke
    Hans G. A. Hellmann (1903-1938). I. Ein Pionier der Quantenchemie
    Bunsenmagazin 1 (1999) 10-21 (in German)

  13. W. H. E. Schwarz, A. Karachalios, S. R. Arnold, L. Zülicke, P. C. Schmidt, M. A. Kovner, J. Hinze, H. Hellmann jr., J. Heidberg, D. Andrae
    Hans G. A. Hellmann (1903-1938). II. Ein deutscher Pionier der Quantenchemie in Moskau
    Bunsenmagazin 1 (1999) 60-70 (in German)


2000 - 2006


  1. D. Andrae, M. Reiher, J. Hinze
    Numerical Electronic Structure Calculations for Atoms. II. Generalized Variable Transformation and Relativistic Calculations
    Int. J. Quantum Chem. 76 (2000) 473-499

  2. D. Andrae, M. Reiher, J. Hinze
    A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms
    Chem. Phys. Lett. 320 (2000) 457-468

  3. D. Andrae
    Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules
    Phys. Rep. 336 (2000) 413-525

  4. D. Andrae, R. Brodbeck, J. Hinze
    Examination of Several Density Functionals in Numerical Kohn-Sham Calculations for Atoms
    Int. J. Quantum Chem. 82 (2001) 227-241

  5. D. Andrae
    Numerical self-consistent field method for polyatomic molecules
    Mol. Phys. 99 (2001) 327-334

  6. M. Reiher, D. Andrae (eds.)
    Das wissenschaftliche Werk von Jürgen Hinze: Eine Sammlung seiner wissenschaftlichen Publikationen (2 Vols.)
    Bielefeld, 2002

  7. T. C. Scott, M. Aubert-Frécon, D. Andrae
    Asymptotics of Quantum Mechanical Atom-Ion Systems
    Applicable Algebra in Engineering, Communication and Computing (AAECC) 13 (2002) 233-255

  8. D. Andrae
    Nuclear charge density distributions in quantum chemistry
    In: P. Schwerdtfeger (ed.): Relativistic Electronic Structure Theory. Part 1. Fundamentals (Theoretical and Computational Chemistry, Vol. 11), pp. 203-258. Elsevier, Amsterdam, 2002

  9. T. C. Scott, M. Aubert-Frécon, D. Andrae, J. Grotendorst, J. D. Morgan III, M. L. Glasser
    Exchange Energy for Two-Active-Electron Diatomic Systems Within the Surface Integral Method
    Applicable Algebra in Engineering, Communication and Computing (AAECC) 15 (2004) 101-128

  10. T. C. Scott, M. Aubert-Frécon, G. Hadinger, D. Andrae, J. Grotendorst, J. D. Morgan III
    Asymptotically exact calculation of exchange energies of one-active electron diatomic ions with the surface integral method
    J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 4451-4469

  11. V. Koch, D. Andrae
    Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms
    Theor. Chem. Acc. 114 (2005) 380-386, Theor. Chem. Acc. 115 (2006) 74 (Erratum)

  12. D. Andrae
    Molecular knots, links, and fabrics: prediction of existence and suggestion of a synthetic route
    New J. Chem. 30 (2006) 873-882