Localized orbital corrections for density functional calculations on transition metal containing systems

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2017.02.014 ◽

2017 ◽

Vol 344 ◽

pp. 205-213 ◽

Cited By ~ 2

Author(s):

Richard A. Friesner ◽

Steven V. Jerome

Keyword(s):

Transition Metal ◽

Density Functional Calculations ◽

Density Functional ◽

Localized Orbital

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Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Indian Journal Of Applied Research ◽

10.15373/2249555x/nov2012/52 ◽

2011 ◽

Vol 2 (2) ◽

pp. 139-141

Author(s):

Vinita Prajapati ◽

◽

P.L.Verma P.L.Verma ◽

Dhirendra Prajapati ◽

B.K.Gupta B.K.Gupta

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional

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Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20

Acta Physica Sinica ◽

10.7498/aps.58.4567 ◽

2009 ◽

Vol 58 (7) ◽

pp. 4567

Author(s):

Tang Chun-Mei ◽

Zhu Wei-Hua ◽

Deng Kai-Ming

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Metal Atom ◽

Density Functional Calculations ◽

Density Functional ◽

Transition Metal Atom ◽

Endohedral Fullerene

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Relativistic Density Functional Calculations on Transition-Metal and Lanthanide Compounds

Selective Reactions of Metal-Activated Molecules ◽

10.1007/978-3-662-00975-8_46 ◽

1998 ◽

pp. 297-300

Author(s):

Christoph van Wüllen

Keyword(s):

Transition Metal ◽

Density Functional Calculations ◽

Density Functional

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'Perfect Match'—Combining Density Functional Calculations with Spectroscopic Characterization of Transition Metal Clusters

Australian Journal of Chemistry ◽

10.1071/ch05048 ◽

2005 ◽

Vol 58 (7) ◽

pp. 564 ◽

Cited By ~ 1

Author(s):

Magdalene A. Addicoat

Keyword(s):

Transition Metal ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Clusters ◽

Perfect Match ◽

Spectroscopic Characterization ◽

Transition Metal Clusters

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A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP

Chemical Physics ◽

10.1016/j.chemphys.2019.04.007 ◽

2019 ◽

Vol 523 ◽

pp. 57-62 ◽

Cited By ~ 1

Author(s):

W. Sukkabot

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Spin Density ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Doped

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Correlated electronic structures of group-V transition metal dichalcogenide monolayers from hybrid density-functional calculations

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.10.063 ◽

2016 ◽

Vol 100 ◽

pp. 997-1005 ◽

Cited By ~ 4

Author(s):

Peng-Ru Huang ◽

Qing-Yuan Chen ◽

Hridis K. Pal ◽

Markus Kindermann ◽

Chao Cao ◽

...

Keyword(s):

Transition Metal ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Transition Metal Dichalcogenide ◽

Group V ◽

Hybrid Density Functional

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Reactions of Group 3 Transition Metal Atoms with CS2and OCS: Matrix Isolation Infrared Spectra and Density-Functional Calculations of SMCS, SM-(η2-CS), SMCO, and SM-(η2-CO) in Solid Argon

The Journal of Physical Chemistry A ◽

10.1021/jp063090o ◽

2006 ◽

Vol 110 (35) ◽

pp. 10419-10426 ◽

Cited By ~ 4

Author(s):

Alexander B. Baker ◽

Lester Andrews

Keyword(s):

Transition Metal ◽

Infrared Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Matrix Isolation ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Group 3 ◽

Solid Argon

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Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations

Journal of Magnetism and Magnetic Materials ◽

10.1016/s0304-8853(97)00147-9 ◽

1997 ◽

Vol 174 (3) ◽

pp. 219-235 ◽

Cited By ~ 12

Author(s):

S.F. Matar ◽

V. Eyert ◽

A. Mavromaras ◽

S. Najm ◽

B. Chevalier ◽

...

Keyword(s):

Transition Metal ◽

Spin Density ◽

Chemical Bonding ◽

Density Functional Calculations ◽

Density Functional ◽

Local Spin

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Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes

Inorganic Chemistry ◽

10.1021/ic020580w ◽

2003 ◽

Vol 42 (9) ◽

pp. 2867-2877 ◽

Cited By ~ 61

Author(s):

Jochen Autschbach ◽

Francisco E. Jorge ◽

Tom Ziegler

Keyword(s):

Circular Dichroism ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional ◽

Circular Dichroism Spectra ◽

Electronic Circular Dichroism ◽

Chiral Transition ◽

Circular Dichroïsm

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Combined use of structural databases, density functional calculations and continuous shape measures: application to four-coordinate transition metal compounds

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767307098455 ◽

2007 ◽

Vol 63 (a1) ◽

pp. s72-s72

Author(s):

S. Alvarez ◽

J. Cirera ◽

E. Ruiz

Keyword(s):

Transition Metal ◽

Density Functional Calculations ◽

Density Functional ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Combined Use ◽

Structural Databases

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