Density-Functional Theory of Spin Polarization and Spin Coupling in Iron—Sulfur Clusters

Spin Polarization ◽

Density Functional ◽

Spin Coupling ◽

Functional Theory ◽

Iron Sulfur Clusters ◽

Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron-Sulfur Clusters - A Broken Symmetry Density Functional Theory Perspective

Spin States in Biochemistry and Inorganic Chemistry ◽

10.1002/9781118898277.ch13 ◽

2015 ◽

pp. 297-325 ◽

Cited By ~ 1

Author(s):

Kathrin H. Hopmann ◽

Vladimir Pelmenschikov ◽

Wen-Ge Han Du ◽

Louis Noodleman

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Spin Coupling ◽

Broken Symmetry ◽

Functional Theory ◽

Iron Sulfur Clusters ◽

On the accuracy of density functional theory for iron—sulfur clusters

Journal of Computational Chemistry ◽

10.1002/jcc.20449 ◽

2006 ◽

Vol 27 (12) ◽

pp. 1385-1397 ◽

Cited By ~ 71

Author(s):

Robert K. Szilagyi ◽

Mark A. Winslow

Keyword(s):

Density Functional ◽

Functional Theory ◽

Iron Sulfur Clusters ◽

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.4937572 ◽

2015 ◽

Vol 143 (24) ◽

pp. 244107 ◽

Cited By ~ 1

Author(s):

M. Natalia C. Zarycz ◽

Patricio F. Provasi ◽

Stephan P. A. Sauer

Keyword(s):

Excited States ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Spin Polarization of Electrons in Metallohedral B24N24 Nanocage: A Density Functional Theory Investigation

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.3160 ◽

2013 ◽

Vol 10 (9) ◽

pp. 1984-1989

Author(s):

Masoud Darvish Ganji ◽

A. Boshra ◽

A. Bakhshandeh

Keyword(s):

Spin Polarization ◽

Density Functional ◽

Functional Theory

Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1569846 ◽

2003 ◽

Vol 118 (21) ◽

pp. 9572-9581 ◽

Cited By ~ 110

Author(s):

Torgeir A. Ruden ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

Kenneth Ruud

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60

Molecular Physics ◽

10.1080/0026897031000109301 ◽

2003 ◽

Vol 101 (13) ◽

pp. 1997-2002 ◽

Cited By ~ 10

Author(s):

MICHAŁ JASZUNSKI ◽

KENNETH RUUD ◽

TRYGVE HELGAKER

Keyword(s):

Nuclear Magnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Theory Calculation

Indirect Nuclear 77Se?77Se Spin?Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations

Structural Chemistry ◽

10.1007/s11224-005-1087-y ◽

2005 ◽

Vol 16 (1) ◽

pp. 67-71 ◽

Cited By ~ 8

Author(s):

Bernd Wrackmeyer

Keyword(s):

Dft Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

Local density functional theory applied to spin coupling in Fe6S65+ supercluster

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1999)72:1<39::aid-qua4>3.0.co;2-j ◽

1999 ◽

Vol 72 (1) ◽

pp. 39-51 ◽

Cited By ~ 5

Author(s):

Marian Czerwi?ski

Keyword(s):

Density Functional ◽

Local Density ◽

Spin Coupling ◽

Functional Theory ◽

Local Density Functional Theory ◽

Local Density Functional

Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

The Journal of Chemical Physics ◽

10.1063/5.0059128 ◽

2021 ◽

Vol 155 (8) ◽

pp. 084102

Author(s):

Erik Rosendahl Kjellgren ◽

Hans Jørgen Aagaard Jensen

Keyword(s):

Transition Metal Complexes ◽

Short Range ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Range Density

Photoelectron Spectroscopy and Density Functional Theory Studies of Iron Sulfur (FeS)m–(m= 2–8) Cluster Anions: Coexisting Multiple Spin States

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b07676 ◽

2017 ◽

Vol 121 (39) ◽

pp. 7362-7373 ◽

Cited By ~ 6

Author(s):

Shi Yin ◽

Elliot R. Bernstein

Keyword(s):

Photoelectron Spectroscopy ◽

Density Functional ◽

Spin States ◽

Cluster Anions ◽

Functional Theory ◽