An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

Yunhan Chu; Wouter Heyndrickx; Giovanni Occhipinti; Vidar R. Jensen; Bjørn K. Alsberg

doi:10.1021/ja300865u

An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

Journal of the American Chemical Society ◽

10.1021/ja300865u ◽

2012 ◽

Vol 134 (21) ◽

pp. 8885-8895 ◽

Cited By ~ 52

Author(s):

Yunhan Chu ◽

Wouter Heyndrickx ◽

Giovanni Occhipinti ◽

Vidar R. Jensen ◽

Bjørn K. Alsberg

Keyword(s):

Transition Metal ◽

Evolutionary Algorithm ◽

De Novo ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Functional Transition

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The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

Dalton Transactions ◽

10.1039/c2dt12232d ◽

2012 ◽

Vol 41 (18) ◽

pp. 5526 ◽

Cited By ~ 286

Author(s):

Yury Minenkov ◽

Åsmund Singstad ◽

Giovanni Occhipinti ◽

Vidar R. Jensen

Keyword(s):

Transition Metal ◽

Validation Study ◽

Olefin Metathesis ◽

Transition Metal Compounds ◽

Metal Compounds ◽

Homogeneous Phase ◽

Functional Transition ◽

Optimized Geometries

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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

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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

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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

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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

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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

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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

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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

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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

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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

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