Volume 75, Issue 4 | Theoretical Chemistry Accounts

Theoretical Chemistry Accounts

Theory, Computation, and Modeling

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Volume 75, Issue 4

July 1989

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7 articles in this issue

Self-consistent-field variational approach to the interaction between a polymer and a small molecule
Yuriko Aoki
Akira Imamura
Keiji Morokuma
OriginalPaper Pages: 247 - 260
Oxygen-induced next-nearest neighbour effects on the C_1s-levels in polymer XPS-spectra
Robert J. Meier
A. P. Pijpers
OriginalPaper Pages: 261 - 270
Molecular geometries from spin Hamiltonian calculations through simultaneous optimization of geometry and wave function
Jerzy Cioslowski
OriginalPaper Pages: 271 - 278
Stability and reactivities based on moment analysis
Y. Jiang
H. Zhang
OriginalPaper Pages: 279 - 297
Theoretical study of the calcium dication hydrates
R. E. Cachau
H. O. Villar
E. A. Castro
OriginalPaper Pages: 299 - 306
Normal mode calculation and IR band assignments of A-type zeolite
Kyoung Tai No
Byung Hee Seo
Mu Shik Jhon
OriginalPaper Pages: 307 - 319
A CASSCF and CCI study of the formation of the Ni₂(C₂H₄) complex
Per -Olof Widmark
Björn O. Roos
Erratum Pages: 321 - 321