All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

Dimitrios A. Pantazis; Xian-Yang Chen; Clark R. Landis; Frank Neese

doi:10.1021/ct800047t

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

Journal of Chemical Theory and Computation ◽

10.1021/ct800047t ◽

2008 ◽

Vol 4 (6) ◽

pp. 908-919 ◽

Cited By ~ 707

Author(s):

Dimitrios A. Pantazis ◽

Xian-Yang Chen ◽

Clark R. Landis ◽

Frank Neese

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Relativistic Basis Sets

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The maximum overlap method: A general and efficient scheme for reducing basis sets. Application to the generation of approximate AO's for the 3d transition metal atoms and ions

Journal of Solid State Chemistry ◽

10.1016/0022-4596(86)90196-9 ◽

1986 ◽

Vol 63 (3) ◽

pp. 391-400 ◽

Cited By ~ 16

Author(s):

E. Francisco ◽

L. Seijo ◽

L. Pueyo

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Efficient Scheme ◽

Overlap Method

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New Relativistic ANO Basis Sets for Transition Metal Atoms

The Journal of Physical Chemistry A ◽

10.1021/jp0581126 ◽

2005 ◽

Vol 109 (29) ◽

pp. 6575-6579 ◽

Cited By ~ 674

Author(s):

Björn O. Roos ◽

Roland Lindh ◽

Per-Åke Malmqvist ◽

Valera Veryazov ◽

Per-Olof Widmark

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms

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Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms

The Journal of Chemical Physics ◽

10.1063/1.433731 ◽

1977 ◽

Vol 66 (10) ◽

pp. 4377-4384 ◽

Cited By ~ 1397

Author(s):

P. Jeffrey Hay

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Calculations

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The well‐tempered GTF basis sets in calculations on the s2d n, s1d n+1, and d n+2 configurations of the first‐ and second‐row transition metal atoms

The Journal of Chemical Physics ◽

10.1063/1.450141 ◽

1986 ◽

Vol 84 (1) ◽

pp. 323-325 ◽

Cited By ~ 9

Author(s):

M. Klobukowski ◽

S. Huzinaga

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms

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Valence and correlating basis sets for the second transition-metal atoms from Y to Cd

Molecular Physics ◽

10.1080/00268970210162763 ◽

2003 ◽

Vol 101 (1-2) ◽

pp. 65-71 ◽

Cited By ~ 39

Author(s):

YOU OSANAI ◽

MASAHIRO SEKIYA ◽

TAKESHI NORO ◽

TOSHIKATSU KOGA

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Metal Atoms ◽

Transition Metal Atoms

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Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms

The Journal of Chemical Physics ◽

10.1063/1.1672175 ◽

1969 ◽

Vol 51 (4) ◽

pp. 1311-1318 ◽

Cited By ~ 54

Author(s):

Harold Basch ◽

C. J. Hornback ◽

J. W. Moskowitz

Keyword(s):

Transition Metal ◽

Basis Sets ◽

Orbital Basis ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Gaussian Orbital

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[ As 3 M ( As 3 Pb 3 )] 3‐ (M= Nb, Ta): Ternary Heterometallic Clusters with Early Transition Metal Atoms and Aromatic [Pb 3 ] 2‐

Chinese Journal of Chemistry ◽

10.1002/cjoc.202100161 ◽

2021 ◽

Author(s):

Cong‐Cong Shu ◽

Lei Qiao ◽

Alvaro Muñoz‐Castro ◽

Zhong‐Ming Sun

Keyword(s):

Transition Metal ◽

Heterometallic Clusters ◽

Early Transition Metal ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Early Transition

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Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.

Chemistry - A European Journal ◽

10.1002/chem.202004660 ◽

2020 ◽

Author(s):

Xavier Deraet ◽

Jan Turek ◽

Mercedes Alonso ◽

Frederik Tielens ◽

Stefaan Cottenier ◽

...

Keyword(s):

Transition Metal ◽

Amorphous Silica ◽

Silica Surface ◽

Conceptual Dft ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Single Transition

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Laser Desorption/Ionization of Transition Metal Atoms and Oxides from Solid Argon

The Journal of Physical Chemistry A ◽

10.1021/jp001261y ◽

2000 ◽

Vol 104 (35) ◽

pp. 8173-8177 ◽

Cited By ~ 3

Author(s):

Lester Andrews ◽

Andreas Rohrbacher ◽

Christopher M. Laperle ◽

Robert E. Continetti

Keyword(s):

Transition Metal ◽

Laser Desorption ◽

Laser Desorption Ionization ◽

Desorption Ionization ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Solid Argon

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Interaction of cyclosporin A molecules with alkali and transition metal atoms on Cu(111)

Chemical Communications ◽

10.1039/d1cc00125f ◽

2021 ◽

Vol 57 (23) ◽

pp. 2923-2926

Author(s):

Yuanyuan Guo ◽

Li Jiang ◽

Ari Paavo Seitsonen ◽

Bodong Zhang ◽

Joachim Reichert ◽

...

Keyword(s):

Transition Metal ◽

Cyclosporin A ◽

Surface Complexation ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Natural Peptide

Discriminatory on-surface complexation by the natural peptide CsA: up to two K atoms within its macrocycle, Co to residue 9 and the macrocycle, Fe non-selectively.

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