Literature DB >> 32414273

Essentials of relativistic quantum chemistry.

Wenjian Liu1.   

Abstract

Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming an integrated part of mainstream chemistry. Yet, given the much-involved physics and mathematics (as compared with nonrelativistic quantum chemistry), it is still necessary to clean up the essentials underlying the relativistic electronic structure theories and methodologies (such that uninitiated readers can pick up quickly the right ideas and tools for further development or application) and meanwhile pinpoint future directions of the field. To this end, the three aspects of electronic structure calculations, i.e., relativity, correlation, and QED, will be highlighted.

Year:  2020        PMID: 32414273     DOI: 10.1063/5.0008432

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


  3 in total

1.  Machine Learning for Electronically Excited States of Molecules.

Authors:  Julia Westermayr; Philipp Marquetand
Journal:  Chem Rev       Date:  2020-11-19       Impact factor: 60.622

Review 2.  Uranium: The Nuclear Fuel Cycle and Beyond.

Authors:  Bárbara Maria Teixeira Costa Peluzo; Elfi Kraka
Journal:  Int J Mol Sci       Date:  2022-04-22       Impact factor: 6.208

3.  Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations.

Authors:  Johann V Pototschnig; Kenneth G Dyall; Lucas Visscher; André Severo Pereira Gomes
Journal:  Phys Chem Chem Phys       Date:  2021-10-13       Impact factor: 3.945

  3 in total

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