Towards an accurate and computationally-efficient modelling of Fe(ii)-based spin crossover materials-Reference-Cited by-同舟云学术

Towards an accurate and computationally-efficient modelling of Fe(ii)-based spin crossover materials

Published:2015 Issue:25 Volume:17 Page:16306-16314
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Vela Sergi¹²³⁴⁵,Fumanal Maria⁵⁶⁷⁸,Ribas-Arino Jordi⁵⁶⁷⁸,Robert Vincent¹²³⁴

Affiliation:

1. Laboratoire de Chimie Quantique

2. Université de Strasbourg

3. F-67000 Strasbourg

4. France

5. Departament de Química Física and IQTCUB

6. Universitat de Barcelona

7. Barcelona

8. Spain

Abstract

A theoretical approach is proposed to accurately calculate the LS–HS energy gap of SCO complexes in the solid state.

Funder

Ministerio de Ciencia e Innovación

Labex

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02502H

Reference53 articles.

1. M. A. Halcrow , Spin-Crossover Materials: Properties and Applications, Wiley, 2013

2. P. Gütlich , H. A.Goodwin, J.-F.Létard, P.Guionneau and L.Goux-Capes, Spin Crossover in Transition Metal Compounds Vol. I-III, Springer, Berlin/Heidelberg, 2004, vol. 235, pp. 1–19

3. Molecular spin crossover phenomenon: recent achievements and prospects

4. Thermal and Optical Switching of Iron(II) Complexes

5. Spin-Transition Polymers: From Molecular Materials Toward Memory Devices

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