g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase

M. Stein; E. van Lenthe; E.J. Baerends; W. Lubitz

doi:10.1021/jp002455g

g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase

M. Stein
, E. van Lenthe
, E.J. Baerends
, W. Lubitz

Research output: Contribution to Journal › Article › Academic › peer-review

Original language	English
Pages (from-to)	416-425
Journal	Journal of Physical Chemistry A
Volume	105
Issue number	2
DOIs	https://doi.org/10.1021/jp002455g
Publication status	Published - 2001

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10.1021/jp002455g

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@article{1214b9d3cb10434792e4aa7968072b67,

title = "g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase",

author = "M. Stein and \{van Lenthe\}, E. and E.J. Baerends and W. Lubitz",

year = "2001",

doi = "10.1021/jp002455g",

language = "English",

volume = "105",

pages = "416--425",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "2",

}

g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase. / Stein, M.; van Lenthe, E.; Baerends, E.J. et al.
In: Journal of Physical Chemistry A, Vol. 105, No. 2, 2001, p. 416-425.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase

AU - Stein, M.

AU - van Lenthe, E.

AU - Baerends, E.J.

AU - Lubitz, W.

PY - 2001

Y1 - 2001

UR - https://www.scopus.com/pages/publications/0035135780

UR - https://www.scopus.com/pages/publications/0035135780#tab=citedBy

U2 - 10.1021/jp002455g

DO - 10.1021/jp002455g

M3 - Article

SN - 1089-5639

VL - 105

SP - 416

EP - 425

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 2

ER -

g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase

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