Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+-Reference-Cited by-同舟云学术

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+

Published:2016-08-23 Issue:9 Volume:12 Page:4233-4241
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fumanal Maria¹²,Wagner Lucas K.³,Sanvito Stefano⁴,Droghetti Andrea⁴⁵

Affiliation:

1. Institut de Chimie UMR7177 CNRS-Université de Strasbourg, 1 Rue Blaise Pascal BP 296/R8, F-67007 Strasbourg, France

2. Departament de Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, 08028 Barcelona, Spain

3. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States

4. School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland

5. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del Pais Vasco CFM CSIC-UPV/EHU-MPC and DIPC, Av.Tolosa 72, 20018 San Sebastian, Spain

Funder

European Research Council

Ministerio de Economía y Competitividad

Seventh Framework Programme

Division of Materials Research

Fundacio Universitaria Agusti Pedro i Pons

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00332

Reference90 articles.

1. Spin crossover phenomena in Fe(ii) complexes

2. Understanding the reactivity of transition metal complexes involving multiple spin states

3. Towards molecular spintronics

4. Molecular spintronics

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