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Showing results for ISSN matching 1432-2234

N�herungsformeln f�r spiegelungsantimetrische Molek�leigenschaften

JOURNAL ARTICLE published 1968 in Theoretica Chimica Acta

Authors: Ernst Ruch | Alfred Sch�nhofer

https://doi.org/10.1007/bf00528145 Actions

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

Authors: J. H. Langenberg | P. J. A. Ruttink

https://doi.org/10.1007/bf01129118 Actions

Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations

JOURNAL ARTICLE published 1970 in Theoretica Chimica Acta

Authors: B. Roos | P. Siegbahn

https://doi.org/10.1007/bf00527178 Actions

Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes

JOURNAL ARTICLE published 1989 in Theoretica Chimica Acta

Authors: Heinz Schiffer | Reinhart Ahlrichs | Marco H�ser

https://doi.org/10.1007/bf01151229 Actions

Berechnung ketten- und ringf�rmiger Phosphorwasserstoffe nach einem erweiterten MO-LCAO-Verfahren

JOURNAL ARTICLE published April 1968 in Theoretica Chimica Acta

Authors: K. Issleib | W. Gr�ndler

https://doi.org/10.1007/bf01184317 Actions

Toward a semiempirical density functional theory of chemical binding

JOURNAL ARTICLE published December 1987 in Theoretica Chimica Acta

Authors: Swapan K. Ghosh | Robert G. Parr

https://doi.org/10.1007/bf01192230 Actions

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)

Authors: Peter Wind | Wim Klopper | Trygve Helgaker

https://doi.org/10.1007/s00214-001-0318-6 Actions

Signatures of reactive resonance: three case studies

JOURNAL ARTICLE published 1 November 2002 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Sheng Der Chao | Rex T. Skodje

https://doi.org/10.1007/s00214-002-0366-6 Actions

On hydrogen-bonded complexes: the case of (HF)2

JOURNAL ARTICLE published February 1996 in Theoretica Chimica Acta

Authors: Martin Quack | Martin A. Suhm

https://doi.org/10.1007/bf01113547 Actions

Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2

JOURNAL ARTICLE published 1990 in Theoretica Chimica Acta

Authors: Miquel Sol� | Carlos Gonzalez | Glauco Tonachini | H. Bernhard Schlegel

https://doi.org/10.1007/bf01116551 Actions

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)

Authors: Toshikatsu Koga | Hidenori Aoki | J. M. Garcia de la Vega | Hiroshi Tatewaki

https://doi.org/10.1007/s002140050227 Actions

The polarisability of Hg and the ground-state interaction potential of Hg2

JOURNAL ARTICLE published January 1994 in Theoretica Chimica Acta

Authors: P. Schwerdtfeger | J. Li | P. Pyykk�

https://doi.org/10.1007/bf01113387 Actions

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)

Authors: Frank Jensen

https://doi.org/10.1007/s002140050339 Actions

On the global convergence of MCSCF wave function optimization: The method of trigonometric interpolation

JOURNAL ARTICLE published October 1992 in Theoretica Chimica Acta

Authors: Ron Shepard

https://doi.org/10.1007/bf01117403 Actions

Exploiting non-abelian point group symmetry in direct two-electron integral transformations

JOURNAL ARTICLE published 1991 in Theoretica Chimica Acta

Authors: Marco H�ser | Jan Alml�f | Martin W. Feyereisen

https://doi.org/10.1007/bf01127100 Actions

A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation

JOURNAL ARTICLE published 1991 in Theoretica Chimica Acta

Authors: Joel M. Bowman | Bela Gazdy

https://doi.org/10.1007/bf01113693 Actions

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)

Authors: Srinivasan S. Iyengar | Donald J. Kouri | Gregory A. Parker | David K. Hoffman

https://doi.org/10.1007/s002149900089 Actions

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

Authors: Pradipta Bandyopadhyay

https://doi.org/10.1007/s00214-007-0300-z Actions

The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions

JOURNAL ARTICLE published June 2011 in Theoretical Chemistry Accounts

Authors: Daoling Peng | Kimihiko Hirao

https://doi.org/10.1007/s00214-011-0891-2 Actions

Melting transition of confined Lennard-Jones solids in slit pores

JOURNAL ARTICLE published April 2013 in Theoretical Chemistry Accounts

Authors: Chandan K. Das | Jayant K. Singh

https://doi.org/10.1007/s00214-013-1351-y Actions
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