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AM1* parameters for copper and zinc

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AM1* parameters for copper and zinc. / Kayi, H.; Clark, Tim.

In: Journal of Molecular Modeling, Vol. 13, No. 9, 2007, p. 965-979.

Research output: Contribution to journalArticlepeer-review

Harvard

Kayi, H & Clark, T 2007, 'AM1* parameters for copper and zinc', Journal of Molecular Modeling, vol. 13, no. 9, pp. 965-979. https://doi.org/10.1007/s00894-007-0214-7

APA

Kayi, H., & Clark, T. (2007). AM1* parameters for copper and zinc. Journal of Molecular Modeling, 13(9), 965-979. https://doi.org/10.1007/s00894-007-0214-7

Vancouver

Kayi H, Clark T. AM1* parameters for copper and zinc. Journal of Molecular Modeling. 2007;13(9):965-979. https://doi.org/10.1007/s00894-007-0214-7

Author

Kayi, H. ; Clark, Tim. / AM1* parameters for copper and zinc. In: Journal of Molecular Modeling. 2007 ; Vol. 13, No. 9. pp. 965-979.

Bibtex

@article{873060b8a4c04418944a55b084199834,
title = "AM1* parameters for copper and zinc",
abstract = "Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.",
author = "H. Kayi and Tim Clark",
year = "2007",
doi = "10.1007/s00894-007-0214-7",
language = "English",
volume = "13",
pages = "965--979",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer Verlag",
number = "9",

}

RIS

TY - JOUR

T1 - AM1* parameters for copper and zinc

AU - Kayi, H.

AU - Clark, Tim

PY - 2007

Y1 - 2007

N2 - Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.

AB - Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.

U2 - 10.1007/s00894-007-0214-7

DO - 10.1007/s00894-007-0214-7

M3 - Article

VL - 13

SP - 965

EP - 979

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 9

ER -

ID: 161948