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Items: 1 to 20 of 252

1.

Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.

Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.

Phys Chem Chem Phys. 2011 Apr 21;13(15):6970-80. doi: 10.1039/c0cp02809f. Epub 2011 Mar 10.

PMID:
21394333
2.

Spin-orbit contributions in high-spin nitrenes/carbenes: a hybrid CASSCF/MRMP2 study of zero-field splitting tensors.

Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.

Chemphyschem. 2010 Oct 4;11(14):3146-51. doi: 10.1002/cphc.201000492.

PMID:
20715279
4.

Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.

Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F.

J Phys Chem A. 2010 Oct 7;114(39):10750-8. doi: 10.1021/jp107823s.

PMID:
20828179
5.

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected.

Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.

Phys Chem Chem Phys. 2014 May 21;16(19):9171-81. doi: 10.1039/c4cp00822g.

PMID:
24710019
6.

Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.

Maganas D, Sottini S, Kyritsis P, Groenen EJ, Neese F.

Inorg Chem. 2011 Sep 19;50(18):8741-54. doi: 10.1021/ic200299y. Epub 2011 Aug 17.

PMID:
21848258
7.

A density functional theory study of the zero-field splitting in high-spin nitrenes.

Misochko EY, Korchagin DV, Bozhenko KV, Chapyshev SV, Aldoshin SM.

J Chem Phys. 2010 Aug 14;133(6):064101. doi: 10.1063/1.3474574.

PMID:
20707555
8.
9.

A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds.

Zein S, Duboc C, Lubitz W, Neese F.

Inorg Chem. 2008 Jan 7;47(1):134-42. Epub 2007 Dec 12.

PMID:
18072763
10.

Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.

Arbuznikov AV, Vaara J, Kaupp M.

J Chem Phys. 2004 Feb 1;120(5):2127-39.

PMID:
15268351
11.

A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes.

Liakos DG, Ganyushin D, Neese F.

Inorg Chem. 2009 Nov 16;48(22):10572-80. doi: 10.1021/ic901063y.

PMID:
19845329
13.

Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions.

Tatchen J, Kleinschmidt M, Marian CM.

J Chem Phys. 2009 Apr 21;130(15):154106. doi: 10.1063/1.3115965.

PMID:
19388735
14.

Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes.

Zein S, Neese F.

J Phys Chem A. 2008 Aug 28;112(34):7976-83. doi: 10.1021/jp804062a. Epub 2008 Aug 6.

PMID:
18681414
15.

Matrix isolation ESR spectroscopy and quantum chemical calculations on 5-methylhexa-1,2,4-triene-1,3-diyl, a highly delocalized triplet "hybrid" carbene.

Misochko EY, Akimov AV, Korchagin DV, Masitov AA, Shavrin KN.

Phys Chem Chem Phys. 2012 Feb 14;14(6):2032-9. doi: 10.1039/c2cp22853j. Epub 2012 Jan 10.

PMID:
22234556
16.

Quasi-Restricted Orbital Treatment for the Density Functional Theory Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors.

Sugisaki K, Toyota K, Sato K, Shiomi D, Takui T.

J Phys Chem A. 2016 Dec 15;120(49):9857-9866. Epub 2016 Dec 2.

PMID:
27973798
17.

(129)Xe chemical shift by the perturbational relativistic method: xenon fluorides.

Lantto P, Vaara J.

J Chem Phys. 2007 Aug 28;127(8):084312.

PMID:
17764253
18.

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach.

Reviakine R, Arbuznikov AV, Tremblay JC, Remenyi C, Malkina OL, Malkin VG, Kaupp M.

J Chem Phys. 2006 Aug 7;125(5):054110.

PMID:
16942206
19.

Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.

Pietrzyk P, Srebro M, Radoń M, Sojka Z, Michalak A.

J Phys Chem A. 2011 Mar 24;115(11):2316-24. doi: 10.1021/jp109524t. Epub 2011 Feb 25.

PMID:
21351791

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