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N�herungsformeln f�r spiegelungsantimetrische Molek�leigenschaften JOURNAL ARTICLE published 1968 in Theoretica Chimica Acta |
Optimization of both resonance structures of the glyoxal radical cation by means of the Valence Bond Self-Consistent Field method JOURNAL ARTICLE published April 1993 in Theoretica Chimica Acta |
Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations JOURNAL ARTICLE published 1970 in Theoretica Chimica Acta |
Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes JOURNAL ARTICLE published 1989 in Theoretica Chimica Acta |
Berechnung ketten- und ringf�rmiger Phosphorwasserstoffe nach einem erweiterten MO-LCAO-Verfahren JOURNAL ARTICLE published April 1968 in Theoretica Chimica Acta |
Toward a semiempirical density functional theory of chemical binding JOURNAL ARTICLE published December 1987 in Theoretica Chimica Acta |
Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals JOURNAL ARTICLE published 1 March 2002 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
Signatures of reactive resonance: three case studies JOURNAL ARTICLE published 1 November 2002 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
On hydrogen-bonded complexes: the case of (HF)2 JOURNAL ARTICLE published February 1996 in Theoretica Chimica Acta |
Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2 JOURNAL ARTICLE published 1990 in Theoretica Chimica Acta |
Atomic ionization potentials and electron affinities with relativistic and mass corrections JOURNAL ARTICLE published 15 September 1997 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
The polarisability of Hg and the ground-state interaction potential of Hg2 JOURNAL ARTICLE published January 1994 in Theoretica Chimica Acta |
Stationary points on the H 2 CO potential energy surface: dependence on theoretical level JOURNAL ARTICLE published 21 September 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
On the global convergence of MCSCF wave function optimization: The method of trigonometric interpolation JOURNAL ARTICLE published October 1992 in Theoretica Chimica Acta |
Exploiting non-abelian point group symmetry in direct two-electron integral transformations JOURNAL ARTICLE published 1991 in Theoretica Chimica Acta |
A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation JOURNAL ARTICLE published 1991 in Theoretica Chimica Acta |
Estimating bounds on the highest and lowest eigenvalues of any matrix JOURNAL ARTICLE published 14 April 2000 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters JOURNAL ARTICLE published May 2008 in Theoretical Chemistry Accounts |
The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions JOURNAL ARTICLE published June 2011 in Theoretical Chemistry Accounts |
Melting transition of confined Lennard-Jones solids in slit pores JOURNAL ARTICLE published April 2013 in Theoretical Chemistry Accounts |