Density-functional study of two Fe4-based single-molecule magnets

Jordi Ribas-Arino; Tunna Baruah; Mark R. Pederson

doi:10.1063/1.1961367

Density-functional study of two Fe4-based single-molecule magnets

The Journal of Chemical Physics ◽

10.1063/1.1961367 ◽

2005 ◽

Vol 123 (4) ◽

pp. 044303 ◽

Cited By ~ 29

Author(s):

Jordi Ribas-Arino ◽

Tunna Baruah ◽

Mark R. Pederson

Keyword(s):

Single Molecule ◽

Density Functional ◽

Functional Study ◽

Single Molecule Magnets ◽

Density Functional Study

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Density Functional Study of Exchange Coupling Constants in Single-Molecule Magnets: The Fe8 Complex

Chemistry - A European Journal ◽

10.1002/chem.200500041 ◽

2005 ◽

Vol 11 (16) ◽

pp. 4767-4771 ◽

Cited By ~ 29

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez

Keyword(s):

Single Molecule ◽

Exchange Coupling ◽

Density Functional ◽

Coupling Constants ◽

Functional Study ◽

Single Molecule Magnets ◽

Density Functional Study

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Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives: A density functional study

Physical Review B ◽

10.1103/physrevb.78.035315 ◽

2008 ◽

Vol 78 (3) ◽

Cited By ~ 97

Author(s):

F. Pauly ◽

J. K. Viljas ◽

J. C. Cuevas

Keyword(s):

Single Molecule ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Single Molecule Junctions

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Density-functional study of tilt-angle and temperature-dependent conductance in biphenyl dithiol single-molecule junctions

Physical Review B ◽

10.1103/physrevb.77.155312 ◽

2008 ◽

Vol 77 (15) ◽

Cited By ~ 78

Author(s):

F. Pauly ◽

J. K. Viljas ◽

J. C. Cuevas ◽

Gerd Schön

Keyword(s):

Single Molecule ◽

Tilt Angle ◽

Density Functional ◽

Functional Study ◽

Temperature Dependent ◽

Density Functional Study ◽

Single Molecule Junctions

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Density functional study of the conformers of Co4-based single-molecule magnet

International Journal of Quantum Chemistry ◽

10.1002/qua.10491 ◽

2003 ◽

Vol 93 (5) ◽

pp. 324-331 ◽

Cited By ~ 19

Author(s):

Tunna Baruah ◽

Mark R. Pederson

Keyword(s):

Single Molecule ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Single Molecule Magnet

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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