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Showing results for ISSN matching 1432-2234

Approximate energy expression in the calculation of photoelectron transition energies

JOURNAL ARTICLE published 1980 in Theoretica Chimica Acta

Authors: B. T. Pickup | D. W. Sabo

https://doi.org/10.1007/bf00635718 Actions

Extended charge decomposition analysis and its application for the investigation of electronic relaxation

JOURNAL ARTICLE published January 2008 in Theoretical Chemistry Accounts

Authors: Serge I. Gorelsky | Edward I. Solomon

https://doi.org/10.1007/s00214-007-0289-3 Actions

The method of non-paired spatial orbitals

JOURNAL ARTICLE published 1972 in Theoretica Chimica Acta

Authors: D. M. Hirst | Mary E. Linington

https://doi.org/10.1007/bf00526546 Actions

? Parameters for non-nearest neighbors

JOURNAL ARTICLE published 1971 in Theoretica Chimica Acta

Authors: Karl Jug

https://doi.org/10.1007/bf00530203 Actions

Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method

JOURNAL ARTICLE published 1975 in Theoretica Chimica Acta

Authors: Pavel N. Dyachkov | Alexandr A. Levin

https://doi.org/10.1007/bf00668341 Actions

Acceleration of convergence by density matrix extrapolation in CNDO/2 calculations

JOURNAL ARTICLE published 1972 in Theoretica Chimica Acta

Authors: J. C. Rowland | R. L. Flurry

https://doi.org/10.1007/bf00526543 Actions

Intensity distribution in the vibronic side bands of the ?7(2 T 2g ) ? ?8(4 A 2g ) origin of ReX 6 2- doped K2PtCl6-type crystals

JOURNAL ARTICLE published 1979 in Theoretica Chimica Acta

Authors: Hans Kupka | Rainer Wernicke | Walther En�lin | Hans -Herbert Schmidtke

https://doi.org/10.1007/bf00548938 Actions

Mixing of generalized parity in molecular orbitals

JOURNAL ARTICLE published March 1976 in Theoretica Chimica Acta

Authors: Josip Hendeković

https://doi.org/10.1007/bf00558026 Actions

The electronic structures of aminopyridines and their mono- and di-protonated cations

JOURNAL ARTICLE published 1970 in Theoretica Chimica Acta

Authors: Hideyuki Konishi | Hiroshi Kato | Teijiro Yonezawa

https://doi.org/10.1007/bf00527379 Actions

Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms

JOURNAL ARTICLE published May 1981 in Theoretica Chimica Acta

Authors: Jozef Noga | Miroslav Urban | Vladimír Kellö | Ivan Hubač

https://doi.org/10.1007/bf00551358 Actions

An ab initio CI study of the ground and excited states of p-quinodimethane

JOURNAL ARTICLE published 1984 in Theoretica Chimica Acta

Authors: Tae -Kyu Ha

https://doi.org/10.1007/bf00551112 Actions

General Hartree-Fock solutions for a one dimensional ?-function gas

JOURNAL ARTICLE published 1983 in Theoretica Chimica Acta

Authors: Besnik Sykja | Jean-Louis Calais

https://doi.org/10.1007/bf00554313 Actions

An Extended Group Function Model for Intermolecular Interactions

JOURNAL ARTICLE published September 2006 in Theoretical Chemistry Accounts

Authors: I. Røeggen

https://doi.org/10.1007/s00214-006-0114-4 Actions

A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model

JOURNAL ARTICLE published 15 December 2000 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Baldomero Oliva | Xavier Daura | Enrique Querol | Francesc X. Avilés | O. Tapia

https://doi.org/10.1007/s002140000183 Actions

Theoretical research on the photophysical properties of two series of iridium(III) complexes with β-ketoiminate and N,N′-diisopropylbenzamidinate ancillary ligands

JOURNAL ARTICLE published March 2020 in Theoretical Chemistry Accounts

Research funded by Science and Technology Research Project for the Thirteenth Five-year Plan of Education Department of Jilin Province of China (JJKH20181021KJ, 2016319,JJKH20170604KJ) | National Natural Science Foundation of China (21503022)

Authors: Jing Gao | Xin Li | Deming Han | Jiawei Li | Xiaohong Shang

https://doi.org/10.1007/s00214-020-2572-5 Actions

A configuration interaction study of phosphine using bonded functions

JOURNAL ARTICLE published 1976 in Theoretica Chimica Acta

Authors: James M. Scott | Brian T. Sutcliffe

https://doi.org/10.1007/bf01178074 Actions

Trihalide cations MF3 +, MCl3 + and MBr 3 + , M = B, Al, Ga: pseudo Jahn–Teller coupling, electronic spectra and ionization potentials of MX3

JOURNAL ARTICLE published June 2014 in Theoretical Chemistry Accounts

Authors: Friedrich Grein

https://doi.org/10.1007/s00214-014-1482-9 Actions

An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases

JOURNAL ARTICLE published January 2015 in Theoretical Chemistry Accounts

Authors: Tuo Xue | Shanshan Cui | Yan Wang | Bo Yang | Guangju Chen

https://doi.org/10.1007/s00214-014-1603-5 Actions

Scientific outline of Claudio Zicovich-Wilson

JOURNAL ARTICLE published August 2018 in Theoretical Chemistry Accounts

Authors: Alejandro Ramírez-Solís | Roberto Dovesi

https://doi.org/10.1007/s00214-018-2263-7 Actions

Recensio

JOURNAL ARTICLE published February 1962 in Theoretica Chimica Acta

Authors: H. Hirschhausen

https://doi.org/10.1007/bf01151141 Actions
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