A dynamical density functional study of CO insertion into the metal–alkyl bond in Ti(Cp)2(CH3)2

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b009833g ◽

2001 ◽

pp. 1023-1028 ◽

Cited By ~ 6

Author(s):

Filippo De Angelis ◽

Antonio Sgamellotti ◽

Nazzareno Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion

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Density Functional Study of CO Insertion into the Metal−Alkyl Bond in Bis(cyclopentadienyl)−Zr−(CH3)2

Organometallics ◽

10.1021/om0006460 ◽

2000 ◽

Vol 19 (23) ◽

pp. 4904-4911 ◽

Cited By ~ 9

Author(s):

F. De Angelis ◽

A. Sgamellotti ◽

N. Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion

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Four- and Five-Coordinate CO Insertion in the Copolymerization of Carbon Monoxide and Olefins Catalyzed by Diphosphine Nickel(II) Complexes: A Dynamical Density Functional Study

Organometallics ◽

10.1021/om011027+ ◽

2002 ◽

Vol 21 (10) ◽

pp. 2036-2040 ◽

Cited By ~ 10

Author(s):

Filippo De Angelis ◽

Antonio Sgamellotti ◽

Nazzareno Re

Keyword(s):

Carbon Monoxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion

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Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH)

Organometallics ◽

10.1021/om0101240 ◽

2001 ◽

Vol 20 (7) ◽

pp. 1486-1486 ◽

Cited By ~ 1

Author(s):

F. De Angelis ◽

A. Sgamellotti ◽

N. Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion

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Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium−Carbon Bonds Anchored to a Calix[4]arene Moiety

Organometallics ◽

10.1021/om010509i ◽

2001 ◽

Vol 20 (19) ◽

pp. 4031-4039 ◽

Cited By ~ 8

Author(s):

S. Fantacci ◽

F. De Angelis ◽

A. Sgamellotti ◽

N. Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion ◽

Carbon Bonds

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Migratory CO Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH3)2Cl Catalyst. A Dynamical Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja954168+ ◽

1996 ◽

Vol 118 (23) ◽

pp. 5412-5419 ◽

Cited By ~ 23

Author(s):

Peter Margl ◽

Tom Ziegler ◽

Peter E. Blöchl

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion

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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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