Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

Matteo De Santis; Sergio Rampino; Harry M Quiney; Leonardo Belpassi; Loriano Storchi

Journal article

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

Matteo De Santis, Sergio Rampino, Harry M Quiney, Leonardo Belpassi, Loriano Storchi

Journal of Chemical Theory and Computation | AMER CHEMICAL SOC | Published : 2018

DOI: 10.1021/acs.jctc.7b01077

University of Melbourne Researchers

Harry Quiney Author Physics

Grants

Awarded by Italian MIUR through the FIRB-futuro-in-ricerca project

Funding Acknowledgements

This work has been supported by the Italian MIUR through the FIRB-futuro-in-ricerca project RBFR1022UQ. Consortium for Computational Molecular and Material Sciences [(CMS)<SUP>2</SUP>] c/o Department of Chemistry, Biology and Biotechnology of University of Perugia is also acknowledged. The authors are grateful to Professor Francesco Tarantelli for reading of the manuscript.