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2 articles related to "Casscf"

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Articles

Original Research

Published on 04 May 2021

Thionitroxyl Radical (H2NS) Isomers: Structures, Vibrational Spectroscopy, Electronic States and Photochemistry

in Astrochemistry

Mahmoud Jarraya
Saida Ben Yaghlane
Raimund Feifel
Roberto Linguerri
Majdi Hochlaf

Frontiers in Astronomy and Space Sciences

doi 10.3389/fspas.2021.641067

3,232 views

Original Research

Published on 08 Nov 2018

A Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier

in Inorganic Chemistry

Ismael F. Díaz-Ortega
Juan Manuel Herrera
Álvaro Reyes Carmona
José Ramón Galán-Mascarós
Sourav Dey
Hiroyuki Nojiri
Gopalan Rajaraman
Enrique Colacio

Frontiers in Chemistry

doi 10.3389/fchem.2018.00537

5,163 views
26 citations