Literature DB >> 22519307

Perspective: relativistic effects.

Jochen Autschbach1.   

Abstract

This perspective article discusses some broadly-known and some less broadly-known consequences of Einstein's special relativity in quantum chemistry, and provides a brief outline of the theoretical methods currently in use, along with a discussion of recent developments and selected applications. The treatment of the electron correlation problem in relativistic quantum chemistry methods, and expanding the reach of the available relativistic methods to calculate all kinds of energy derivative properties, in particular spectroscopic and magnetic properties, requires on-going efforts.

Year:  2012        PMID: 22519307     DOI: 10.1063/1.3702628

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

1.  Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts.

Authors:  Eve Toomsalu; Peeter Burk
Journal:  J Mol Model       Date:  2015-08-29       Impact factor: 1.810

2.  Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling.

Authors:  Herbert D Ludowieg; Monika Srebro-Hooper; Jeanne Crassous; Jochen Autschbach
Journal:  ChemistryOpen       Date:  2022-05       Impact factor: 2.630

3.  Theoretical investigation on the ground state properties of the hexaamminecobalt(iii) and nitro-nitrito linkage isomerism in pentaamminecobalt(iii) in vacuo.

Authors:  Jules Tshishimbi Muya; Hoeil Chung; Sang Uck Lee
Journal:  RSC Adv       Date:  2018-01-16       Impact factor: 4.036

4.  A Spectroscopic Validation of the Improved Lennard-Jones Model.

Authors:  Rhuiago Mendes de Oliveira; Luiz Guilherme Machado de Macedo; Thiago Ferreira da Cunha; Fernando Pirani; Ricardo Gargano
Journal:  Molecules       Date:  2021-06-26       Impact factor: 4.411

  4 in total

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