Theoretica Chimica Acta

Constanciel R and R Contreras 1984. Self-Consistent Field Theory of Solvent Effects Representation by Continuum Models - Introduction of Desolvation Contribution. Theoretica Chimica Acta 65 1-11. 

Klahn, B. and Bingel, W. A. [19 77] The Convergence of the Rayleigh-Ritz Method in Quantum Chemistry , Theoretica Chimica Acta, 44, p. 9. 

Kello, V. and Sadlej, A.J. (1996) Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (nopair) approximation 1. Groups Ib and 11b. Theoretica Chimica Acta, 94, 93-104. 

Schmiedenkamp, A. M., I. A. Topol, and C. J. Michejda. 1995. Proton Affinities of Molecules Containing Nitrogen and Oxygen—Comparing Density-Functional Results to Experiment. Theoretica Chimica Acta 92, 83. 

Harris, G. 1966. Low spin ferric hemoglobin complexes. Theoretica Chimica Acta 5 379-397. 

There have been several ab imto LCAO MO SCF calculations on tetrahedral transition-metal complexes for example, see the work of Hillier and Saunders (Molecular physics 22, 1025 (1970)), and Demuynck and Veillard (Theoretica chimica acta 28, 241 (1973)) on nickel carbonyl Ni(OO). ... 

Colle R, Salvetti O (1975) Approximate calculation of correlation energy for closed shells, Theoretica Chimica Acta, 37 329—334... 

Merrifield, R. E Simmons, H. E. 1980. "The Structures of Molecular Topological Spaces." Theoretica Chimica Acta, 55 55-75. 

Ruch E (1975) The Diagram Lattice as Structural Principle. Theoretica Chimica Acta (Berl.) 38 167-183... 

Journal of Chemical Physics Journal of Computational Chemistry Journal of Molecular Structure/Theochem Journal of Physical Chemistry Reviews in Computational Chemistry Theoretica Chimica Acta... 

Journal of Chemical Information and Computer Sciences Theoretica Chimica Acta... 

Theoretica Chimica Acta publishes papers that are concerned with the relationship between individual chemical and physical phenomena and seeks links with the deductions of electron and valence theory. Papers on the theory of processes are invited. The contributions deal mainly with new research results, but they also report on experimental work in progress. In addition to original papers and short reviews, there are also occasional surveys. 

Reprinted by permission from Theoretica chimica Acta (Berlin), 10, 316-324 (1968). t Present address Department of Chemistry, University of Arkansas, Fayetteville, Arkansas 72701. 

The hybridization principle of atomic orbitals used from the thirties up to the present days as a prelude to the formation of chemical bonds is surveyed. The expose is centered on the ab-initio procedure of overlap-matrix localization suggested by G. Del Re in 1963 (Theoretica Chimica Acta 1, pp 188-197), and its successive extensions and various applications in Quantum Chemistry are described. Some conceptual aspects of hybridization are discussed. 

Interestingly, two journals that antedated the Journal of Computational Chemistry, namely Theoretica Chimica Acta and International Journal of Quantum Chemistry, have witnessed general declines during the past 10 years in the number of original articles published. Other journals in the computational chemistry arena barely average three new original articles per month. Some of the new journals have been short-lived. For example, a journal that started only 4 years ago, Tetrahedron-Computer Methodology, folded early in 1992 due to lack of interest. Another journal. Reports in Molecular Theory, collapsed after two issues in 1990. 

The editors of Theoretica Chimica Acta therefore wish to emphasize the wide-ranging program reflected in the policy of their journal ... 

Theoretica Chimica Acta accepts manuscripts in which the relationships between individual chemical and physical phenomena are investigated. In addition, experimental research that presents new theoretical viewpoints is desired. ... 

Theoretica Chimica Acta offers experimental chemists increased space for the publication of discussion of the goals of their work, the significance of their findings, and the concepts on which their experimental work is based. Such discussions contribute significantly to mutual understanding between theoreticians and experimentalists and stimulate both new reflections and further experiments. 

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