scholarly journals Fast generation of broken-symmetry states in a large system including multiple iron-sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations

2010 ◽  
pp. n/a-n/a ◽  
Author(s):  
Claudio Greco ◽  
Piercarlo Fantucci ◽  
Ulf Ryde ◽  
Luca de Gioia
Keyword(s):  
Large System ◽  
Broken Symmetry ◽  
Iron Sulfur ◽  
Spin Populations

Spin-symmetrised structures and vibrational frequencies of iron–sulfur clusters

2020 ◽  
Vol 22 (29) ◽  
pp. 16655-16664
Author(s):  
Francesco Cappelluti ◽  
Luigi Bencivenni ◽  
Leonardo Guidoni
Keyword(s):  
Vibrational Frequencies ◽  
Broken Symmetry ◽  
Vibrational Properties ◽  
Iron Sulfur Cluster ◽  
Iron Sulfur Clusters ◽  
Sulfur Cluster ◽  
Iron Sulfur

The recently developed Extended Broken Symmetry technique is employed for studying a bi- and tetra-nuclear iron–sulfur cluster with respect to magnetic, structural and, most importantly, vibrational properties.

Broken symmetry analysis of spin coupling in iron-sulfur clusters

1988 ◽  
Vol 110 (4) ◽  
pp. 1001-1005 ◽  
Author(s):  
Louis. Noodleman ◽  
David A. Case ◽  
Arie. Aizman
Keyword(s):  
Symmetry Analysis ◽  
Spin Coupling ◽  
Broken Symmetry ◽  
Iron Sulfur Clusters ◽  
Iron Sulfur

Pair-delocalization in trigonal mixed-valence clusters: new insight into the vibronic origin of broken-symmetry ground states

2019 ◽  
Vol 21 (21) ◽  
pp. 11122-11131
Author(s):  
Andrew Palii ◽  
Boris Tsukerblat
Keyword(s):  
Mixed Valence ◽  
Ground States ◽  
Electronic States ◽  
Broken Symmetry ◽  
Iron Sulfur ◽  
Insight Into

A new vibronic mechanism for the stabilization of pair-delocalized electronic states in trigonal trimeric mixed valence complexes (such as iron–sulfur [Fe3S4]0 proteins) is proposed.

scholarly journals Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria

2015 ◽  
Vol 54 (13) ◽  
pp. 6439-6461 ◽  
Author(s):  
Patrick G. Blachly ◽  
Gregory M. Sandala ◽  
Debra Ann Giammona ◽  
Donald Bashford ◽  
J. Andrew McCammon ◽  
...  
Keyword(s):  
Pathogenic Bacteria ◽  
Reaction Pathway ◽  
Broken Symmetry ◽  
Dft Computations ◽  
Iron Sulfur

Broken symmetry and magnetoacoustic effects in ferroand antiferromagnetics

1983 ◽  
Vol 140 (7) ◽  
pp. 429 ◽  
Author(s):  
Evgenii A. Turov ◽  
Vladimir G. Shavrov
Keyword(s):  
Broken Symmetry
Sign in / Sign up

Export Citation Format

Share Document