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AM1* parameters for cobalt and nickel

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AM1* parameters for cobalt and nickel. / Kayi, H.; Clark, Tim.

In: Journal of Molecular Modeling, Vol. 16, 2009, p. 29-47.

Research output: Contribution to journalArticlepeer-review

Harvard

Kayi, H & Clark, T 2009, 'AM1* parameters for cobalt and nickel', Journal of Molecular Modeling, vol. 16, pp. 29-47. https://doi.org/10.1007/s00894-009-0503-4

APA

Kayi, H., & Clark, T. (2009). AM1* parameters for cobalt and nickel. Journal of Molecular Modeling, 16, 29-47. https://doi.org/10.1007/s00894-009-0503-4

Vancouver

Kayi H, Clark T. AM1* parameters for cobalt and nickel. Journal of Molecular Modeling. 2009;16:29-47. https://doi.org/10.1007/s00894-009-0503-4

Author

Kayi, H. ; Clark, Tim. / AM1* parameters for cobalt and nickel. In: Journal of Molecular Modeling. 2009 ; Vol. 16. pp. 29-47.

Bibtex

@article{e99724dca43f4a37ae836707aacb03b1,
title = "AM1* parameters for cobalt and nickel",
abstract = "We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.",
author = "H. Kayi and Tim Clark",
year = "2009",
doi = "10.1007/s00894-009-0503-4",
language = "English",
volume = "16",
pages = "29--47",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer Verlag",

}

RIS

TY - JOUR

T1 - AM1* parameters for cobalt and nickel

AU - Kayi, H.

AU - Clark, Tim

PY - 2009

Y1 - 2009

N2 - We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.

AB - We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.

U2 - 10.1007/s00894-009-0503-4

DO - 10.1007/s00894-009-0503-4

M3 - Article

VL - 16

SP - 29

EP - 47

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

ER -

ID: 37850