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Showing results for ISSN matching 1432-2234

Approximate wave functions for excited states: Energies and dipole moments of the 2p? state of HeH+2

JOURNAL ARTICLE published 1968 in Theoretica Chimica Acta

Authors: M. Cohen | Brenda H. Dorrell | R. P. Mceachran

https://doi.org/10.1007/bf00526398 Actions

Some analysis of the ?-Technique

JOURNAL ARTICLE published 1974 in Theoretica Chimica Acta

Authors: Jerry Goodisman

https://doi.org/10.1007/bf00554343 Actions

Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides

JOURNAL ARTICLE published November 2021 in Theoretical Chemistry Accounts

Research funded by national council for tertiary education (TALIF KNUSTR/3/008/2005)

Authors: Wisdom Kwaku Samba | Anthony Amoah | Richard Tia | Evans Adei

https://doi.org/10.1007/s00214-021-02847-5 Actions

A note on the implementation of variational procedures involving Green's operators

JOURNAL ARTICLE published 1976 in Theoretica Chimica Acta

Authors: Michael Blakemore | Gwynne A. Evans | John Hyslop

https://doi.org/10.1007/bf00547070 Actions

The numerical integration of a molecular integral using two different techniques

JOURNAL ARTICLE published 1973 in Theoretica Chimica Acta

Authors: D. Rees | Deborah J. Moore | P. R. Taylor

https://doi.org/10.1007/bf00526506 Actions

Spin-filtering effects in carbene-containing molecules

JOURNAL ARTICLE published September 2014 in Theoretical Chemistry Accounts

Authors: Y. Matsuura

https://doi.org/10.1007/s00214-014-1546-x Actions

Exchange interactions between dimers of chromium(III). A cluster approach

JOURNAL ARTICLE published 1983 in Theoretica Chimica Acta

Authors: Urs Hauser | Hans U. G�del

https://doi.org/10.1007/bf00547890 Actions

Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective

JOURNAL ARTICLE published August 2016 in Theoretical Chemistry Accounts

Research funded by the National Natural Science Foundation of China (21403037)

Authors: Lisheng Zhang | Huifang Li | Xun Li | Xiaolin Fan

https://doi.org/10.1007/s00214-016-1947-0 Actions

Internal rotation in molecular complexes: some problems concerning the evaluation of equilibrium and rate constants

JOURNAL ARTICLE published March 1986 in Theoretica Chimica Acta

Authors: Zden?k Slanina

https://doi.org/10.1007/bf00527685 Actions

Complete-active-space self-consistent-field/Amber parameterization of the Lys296?retinal?Glu113 rhodopsin chromophore-counterion system

JOURNAL ARTICLE published 30 July 2004 in Theoretical Chemistry Accounts

Authors: Nicolas Ferr� | Alessandro Cembran | Marco Garavelli | Massimo Olivucci

https://doi.org/10.1007/s00214-0593-0 Actions

Book reviews

JOURNAL ARTICLE published 1976 in Theoretica Chimica Acta

Authors: Ralph G. Pearson | F Becker

https://doi.org/10.1007/bf01151962 Actions

Joseph O. Hirschfelder

JOURNAL ARTICLE published 1992 in Theoretica Chimica Acta

Authors: Phillip R. Certain

https://doi.org/10.1007/bf01113126 Actions

On the Dirac equation in the algebraic approximation

JOURNAL ARTICLE published November 1986 in Theoretica Chimica Acta

Authors: D. Hegarty

https://doi.org/10.1007/bf00540028 Actions

Relativistic treatments for bound-state atomic energies

JOURNAL ARTICLE published 1974 in Theoretica Chimica Acta

Authors: Serafin Fraga | Jacek Karwowski

https://doi.org/10.1007/bf00546903 Actions

Parameters for multiple constraints

JOURNAL ARTICLE published 1968 in Theoretica Chimica Acta

Authors: D. P. Chong | Margaret Lowe Benston

https://doi.org/10.1007/bf00539389 Actions

Interaction energy anisotropy of the pyrrole dimer: ab initio theoretical study

JOURNAL ARTICLE published 23 April 1999 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Vladimír Lukeš | Martin Breza | Stanislav Biskupič

https://doi.org/10.1007/s002140050447 Actions

Perspective on "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme"

JOURNAL ARTICLE published 9 February 2000 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Jiali Gao

https://doi.org/10.1007/s002149900077 Actions

Modelization of the $$hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation

JOURNAL ARTICLE published August 2017 in Theoretical Chemistry Accounts

Authors: N. Faginas-Lago | Md Bin Yeamin | J. Sánchez-Marín | I. G. Cuesta | M. Albertí | Alfredo Sánchez de Merás

https://doi.org/10.1007/s00214-017-2110-2 Actions

From clusters to liquid: what are the preferred ways for benzene and pyrrole to interact?

JOURNAL ARTICLE published April 2013 in Theoretical Chemistry Accounts

Authors: Wei Gao | Jiqing Jiao | Huajie Feng | Xiaopeng Xuan | Liuping Chen

https://doi.org/10.1007/s00214-013-1340-1 Actions

Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes

JOURNAL ARTICLE published 1 April 2004 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Ujwala N. Patil | Nilesh R. Dhumal | Shridhar P. Gejji

https://doi.org/10.1007/s00214-004-0551-2 Actions
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