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Showing results for ISSN matching 1432-2234

Application of a dynamic method of minimisation in the study of reaction surfaces

JOURNAL ARTICLE published August 1988 in Theoretica Chimica Acta

Authors: Colin M. Smith

https://doi.org/10.1007/bf00528319 Actions

Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule

JOURNAL ARTICLE published 30 November 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: H. M�ller | R. Franke | S. Vogtner | R. Jaquet | W. Kutzelnigg

https://doi.org/10.1007/s002140050369 Actions

Exponentially generated wave functions and excited states of benzene

JOURNAL ARTICLE published April 1987 in Theoretica Chimica Acta

Authors: Hiroshi Nakatsuji

https://doi.org/10.1007/bf00526417 Actions

Grid-free DFT implementation of local and gradient-corrected XC functionals

JOURNAL ARTICLE published 21 September 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Gerd Berghold | J�rg Hutter | Michele Parrinello

https://doi.org/10.1007/s002140050344 Actions

Computation of oscillator strengths from Kohn-Sham wave functions: the example of small lithium clusters

JOURNAL ARTICLE published May 1995 in Theoretica Chimica Acta

Authors: Georges Gardet | Fran�ois Rogemond | Henry Chermette

https://doi.org/10.1007/bf01114991 Actions

A theoretical study of the electronic spectra of pyridine and phosphabenzene

JOURNAL ARTICLE published August 1995 in Theoretica Chimica Acta

Authors: J. Lorentzon | M. P. Fülscher | B. O. Roos

https://doi.org/10.1007/bf01134214 Actions

Recherches th�oriques sur la structure �lectronique de mol�cules contenant des atomes hybrid�s en sp:

JOURNAL ARTICLE published 1964 in Theoretica Chimica Acta

Authors: Andr� Julg | Alain Pell�gatti

https://doi.org/10.1007/bf00528279 Actions

The electronic structure of FeO 4 2? , RuO4, RuO 4 ? , RuO 4 2? and OsO4 by the HFS-DVM method

JOURNAL ARTICLE published 1974 in Theoretica Chimica Acta

Authors: A. Rauk | T. Ziegler | D. E. Ellis

https://doi.org/10.1007/bf00553231 Actions

On the excited states ofp-quinones and an interpretation of the photocycloaddition ofp-quinones to alkenes

JOURNAL ARTICLE published 1977 in Theoretica Chimica Acta

Authors: Nigel J. Bunce | Joan E. Ridley | Michael C. Zerner

https://doi.org/10.1007/bf00554537 Actions

A correlation-consistent basis set for Fe

JOURNAL ARTICLE published 1 September 2001 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Alessandra Ricca | Charles W. Bauschlicher Jr

https://doi.org/10.1007/s002140100279 Actions

SAC-CI general- R study of the ionization spectrum of HCl

JOURNAL ARTICLE published 16 June 1999 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: M. Ehara | P. Tomasello | J. Hasegawa | H. Nakatsuji

https://doi.org/10.1007/s002140050486 Actions

Theoretical investigations on the solvation process

JOURNAL ARTICLE published 1971 in Theoretica Chimica Acta

Authors: Rosanna Bonaccorsi | Carlo Petrongolo | Eolo Scrocco | Jacopo Tomasi

https://doi.org/10.1007/bf00527188 Actions

Solvent effects on the nπ* transition of pyrimidine in aqueous solution

JOURNAL ARTICLE published 11 August 1997 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Jiali Gao | Kyoungrim Byun

https://doi.org/10.1007/s002140050217 Actions

Theoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cells

JOURNAL ARTICLE published August 2014 in Theoretical Chemistry Accounts

Authors: Nawee Kungwan | Pipat Khongpracha | Supawadee Namuangruk | Jittima Meeprasert | Chirawat Chitpakdee | Siriporn Jungsuttiwong | Vinich Promarak

https://doi.org/10.1007/s00214-014-1523-4 Actions

The approximation of electron densities

JOURNAL ARTICLE published January 1986 in Theoretica Chimica Acta

Authors: C. M. Smith | G. G. Hall

https://doi.org/10.1007/bf00526293 Actions

Influence of solvents on the properties of chemical compounds

JOURNAL ARTICLE published 1976 in Theoretica Chimica Acta

Authors: Frieder Birnstock | Hans -J�rg Hofmann | Hans -Joachim K�hler

https://doi.org/10.1007/bf00548473 Actions

Ab initio quantum dynamical study of the vinylidene-acetylene isomerization

JOURNAL ARTICLE published 30 November 1998 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: R. Schork | H. Köppel

https://doi.org/10.1007/s002140050381 Actions

The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

JOURNAL ARTICLE published 30 April 2007 in Theoretical Chemistry Accounts

Authors: Monica Leopoldini | Tiziana Marino | Maria del Carmen Michelini | Ivan Rivalta | Nino Russo | Emilia Sicilia | Marirosa Toscano

https://doi.org/10.1007/s00214-006-0199-9 Actions

MCSCF calculation of response properties of Argon

JOURNAL ARTICLE published March 1995 in Theoretica Chimica Acta

Authors: Michał Jaszuński | Poul Jørgensen | Antonio Rizzo

https://doi.org/10.1007/bf01113537 Actions

Transferability of the -COOH...?OOC- dyad Geometry from the gas phase to crystals and proteins

JOURNAL ARTICLE published January 1995 in Theoretica Chimica Acta

Authors: Tam�s Nusser | L�szl� Turi | G�bor N�ray-Szab� | K�lm�n Simon

https://doi.org/10.1007/bf01119781 Actions
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