A cooperative calculation of geometries, energetics and electric properties of water trimers and tetramers

JOURNAL ARTICLE published 1982 in Theoretica Chimica Acta

Authors: Edwin S. Campbell | David Belford

Sternheimer antishielding factors of F?, Cl?, Br? and I?

JOURNAL ARTICLE published 1979 in Theoretica Chimica Acta

Authors: Kalidas Sen | Alarich Weiss

Theoretical study of hydrogen abstraction reactions CH4 + R ? CH3 + HR, geometrical, energetical and kinetical aspects

JOURNAL ARTICLE published 1984 in Theoretica Chimica Acta

Authors: Michel Sana | Georges Leroy | Jos� Luis Villaveces

Theoretical study of the electronic properties of the purine and pyrimidine components of the nucleic acids

JOURNAL ARTICLE published 1966 in Theoretica Chimica Acta

Authors: H�l�ne Berthod | Claude Giessner-Prettre | Alberte Pullman

Theoretical studies on the conformation of saccharides

JOURNAL ARTICLE published August 1986 in Theoretica Chimica Acta

Authors: Igor Tvaroška | Tibor Kožár

Approximate relativistic Hartree-Fock equations and their solution within a minimum basis set of slater-type functions

JOURNAL ARTICLE published December 1979 in Theoretica Chimica Acta

Authors: Franz Rosicky | Franz Mark

R�le de la polarisation dans les moments dipolaires des complexes dits ? de transfert de charge ?

JOURNAL ARTICLE published April 1968 in Theoretica Chimica Acta

Authors: Marie-Jos� Mantione

The properties of the metal complex hydrides

JOURNAL ARTICLE published 1979 in Theoretica Chimica Acta

Authors: Rosanna Bonaccorsi | Eolo Scrocco | Jacopo Tomasi

On the electronic structure of N2H2. A possible triplet ground state in diazines

JOURNAL ARTICLE published 1973 in Theoretica Chimica Acta

Authors: G. Wagni�re

Electronic states of NiFe. Anab initio HF-CI study

JOURNAL ARTICLE published July 1981 in Theoretica Chimica Acta

Authors: Irene Shim

The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory

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

Authors: Charles W. Bauschlicher Jr | G. L. Gutsev

A theoreticalab initio study of the reaction of formation of 2-fluoroethanol from oxirane and HF

JOURNAL ARTICLE published February 1979 in Theoretica Chimica Acta

Authors: Giuliano Alagona | Eolo Scrocco | Jacopo Tomasi

MNDO calculations on hydrogen bonds. Modified function for core-core repulsion

JOURNAL ARTICLE published 1984 in Theoretica Chimica Acta

Authors: Konstantin Ya. Burstein | Alexander N. Isaev

The influence of solvation on the calculated activation energy for the reaction CH3F+F?

JOURNAL ARTICLE published 1972 in Theoretica Chimica Acta

Authors: P. Cremaschi | A. Gamba | M. Simonetta

The effect of ? and ? singly-excited configurations in the calculation of excited states by the CNDO and INDO approximations

JOURNAL ARTICLE published 1969 in Theoretica Chimica Acta

Authors: Claude Giessner-Prettre | Alberte Pullman

Potential energy profiles along the doubly degenerate vibrational modes in conjugated molecules

JOURNAL ARTICLE published 1984 in Theoretica Chimica Acta

Authors: Takeshi Nakajima | Masahiro Kataoka

Model studies of the chemisorption of hydrogen and oxygen on nickel surfaces

JOURNAL ARTICLE published September 1988 in Theoretica Chimica Acta

Authors: Itai Panas | Per Siegbahn | Ulf Wahlgren

A CNDO/2 calculation on stilbene

JOURNAL ARTICLE published 1970 in Theoretica Chimica Acta

Authors: Stig Ljunggren | Gunnar Wettermark

Molecular electronic virial theorem

JOURNAL ARTICLE published April 1985 in Theoretica Chimica Acta

Authors: C. Ravimohan | M. S. Gopinathan

The electronic spectrum of VCr

JOURNAL ARTICLE published 1 October 2003 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: K. Andersson