Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

Wenjing Zhang; Donald G. Truhlar; Mingsheng Tang

doi:10.1021/ct400418u

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

Journal of Chemical Theory and Computation ◽

10.1021/ct400418u ◽

2013 ◽

Vol 9 (9) ◽

pp. 3965-3977 ◽

Cited By ~ 78

Author(s):

Wenjing Zhang ◽

Donald G. Truhlar ◽

Mingsheng Tang

Keyword(s):

Experimental Data ◽

Transition Metal ◽

Transition Metal Compounds ◽

Bond Energies ◽

Metal Compounds ◽

Exchange Correlation ◽

Average Bond

Download Full-text

The correlation factor model for the exchange-correlation energy and its application to transition metal compounds

The Journal of Chemical Physics ◽

10.1063/1.5083840 ◽

2019 ◽

Vol 150 (8) ◽

pp. 084107 ◽

Cited By ~ 1

Author(s):

Rodrigo Wang ◽

Yongxi Zhou ◽

Matthias Ernzerhof

Keyword(s):

Transition Metal ◽

Correlation Energy ◽

Factor Model ◽

Correlation Factor ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Exchange Correlation

Download Full-text

ChemInform Abstract: REACTIONS OF YLIDES WITH TRANSITION METAL COMPOUNDS. IV. PENTACARBONYL-YLIDE-CHROMIUM(0) COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.197828255 ◽

1978 ◽

Vol 9 (28) ◽

Author(s):

L. KNOLL

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds

Download Full-text

ChemInform Abstract: SEQUENTIAL TWO PHOTON PHOTOREDOX CHEMISTRY OF TRANSITION METAL COMPOUNDS. NONLINEAR INTENSITY EFFECTS IN PHOTOCHEMISTRY OF THE REINECKATE ION

Chemischer Informationsdienst ◽

10.1002/chin.197741336 ◽

1977 ◽

Vol 8 (41) ◽

Author(s):

R. SRIRAM ◽

J. F. ENDICOTT ◽

S. C. PYKE

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Two Photon

Download Full-text

Application of non-linear properties of transition metal compounds as optical limiters

Proceedings 11th International Symposium on Electrets ISE-02 ◽

10.1109/ise.2002.1043000 ◽

2003 ◽

Author(s):

A.V. Ilinskii ◽

V.A. Klimov ◽

A.I. Sidorov ◽

I.O. Timofeeva ◽

S.D. Khanin ◽

...

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Optical Limiters ◽

Non Linear

Download Full-text

ChemInform Abstract: Trapping and Manipulating Excited Spin States of Transition Metal Compounds

ChemInform ◽

10.1002/chin.200818231 ◽

2008 ◽

Vol 39 (18) ◽

Author(s):

Malcolm A. Halcrow

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Spin States ◽

Metal Compounds

Download Full-text

On the Structural and Magnetic Properties of R2Fe17?x(A,T)x (R = Rare Earth; A = Al, Si, Ga; T = Transition Metal) Compounds

phys stat sol (a) ◽

10.1002/1521-396x(200202)189:2<373::aid-pssa373>3.0.co;2-g ◽

2002 ◽

Vol 189 (2) ◽

pp. 373-388 ◽

Cited By ~ 14

Author(s):

K.V.S. Rama Rao ◽

H. Ehrenberg ◽

G. Markandeyulu ◽

U.V. Varadaraju ◽

M. Venkatesan ◽

...

Keyword(s):

Magnetic Properties ◽

Rare Earth ◽

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Structural And Magnetic Properties

Download Full-text

Superconductivity of some transition metal compounds

Journal of Solid State Chemistry ◽

10.1016/0022-4596(80)90401-6 ◽

1980 ◽

Vol 34 (1) ◽

pp. 45-50 ◽

Cited By ~ 12

Author(s):

A.Nørlund Christensen ◽

S.E. Rasmussen ◽

G. Thirup

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds

Download Full-text

Theoretical Study of Transition Metal Compounds with Molybdenum− and Tungsten−Phosphorus Triple Bonds

Inorganic Chemistry ◽

10.1021/ic981203f ◽

1998 ◽

Vol 37 (24) ◽

pp. 6402-6402 ◽

Cited By ~ 2

Author(s):

Thomas Wegener ◽

Gernot Frenking

Keyword(s):

Transition Metal ◽

Theoretical Study ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Triple Bonds ◽

And Tungsten

Download Full-text

Topologically close-packed phases in binary transition-metal compounds: matching high-throughputab initiocalculations to an empirical structure map

New Journal of Physics ◽

10.1088/1367-2630/15/11/115016 ◽

2013 ◽

Vol 15 (11) ◽

pp. 115016 ◽

Cited By ~ 26

Author(s):

T Hammerschmidt ◽

A F Bialon ◽

D G Pettifor ◽

R Drautz

Keyword(s):

Transition Metal ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Topologically Close Packed

Download Full-text

Erratum: Improved calculation of electronic excitation energies of transition‐metal compounds by a correlation energy correction: Application to CrF63− and NiF64− [J. Chem. Phys. 67, 3577 (1977)]

The Journal of Chemical Physics ◽

10.1063/1.441768 ◽

1981 ◽

Vol 74 (3) ◽

pp. 2081-2081

Author(s):

L. Pueyo ◽

J. W. Richardson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Correlation Energy ◽

Chem Phys ◽

Transition Metal Compounds ◽

Excitation Energies ◽

Metal Compounds ◽

Energy Correction

Download Full-text