Concepedia

Calculation of the infrared spectra of organophosphorus compounds and prediction of new types of nerve agents

Hong-Hyun Kim, Ung Hwi Yoon, Tae In Ryu, Hey Jin Jeong, Sung Il Kim, Jinseon Park, Young Sik Kye, Seung-Ryul Hwang, Dong-Wook Kim, Yoonjae Cho,

New Journal of Chemistry · 2022 · 10 citations · 27 references

DOI

Concepts

Abstract

IR prediction of Novichok candidates is performed by establishing an accurate DFT calculation method on organophosphorus compounds.

References

27

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Ultrastructural Characterization of the Lower Motor System in a Mouse Model of Krabbe Disease

Valentina Cappello, Laura Marchetti, Paola Parlanti et al. · Scientific Reports · 2016 · 13.3K citations · Full text

, , +17

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +10

The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules

Peter R. Griffiths · Vibrational Spectroscopy · 1992 · 895 citations

, , +17