Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems

Autor: Giovanni Macetti, Alessandro Genoni

Publikováno v: Molecules, Vol 28, Iss 1, p 136 (2022)

Despite great advances in X-ray absorption spectroscopy for the investigation of small molecule electronic structure, the application to biosystems of experimental techniques developed within this research field remains a challenge. To partially circ

Externí odkaz: https://doaj.org/article/fea39f6dcd52481baeda8da995b7512e

Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.

Autor: Macetti G; Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France.; Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy., Genoni A; Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2022 Dec 24; Vol. 28 (1). Date of Electronic Publication: 2022 Dec 24.