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Results: 1 to 20 of 131

1.

The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes.

Siegbahn PE.

J Biol Inorg Chem. 2006 Sep;11(6):695-701. Epub 2006 Jul 8.

PMID:
16830147
[PubMed - indexed for MEDLINE]
3.
4.

Quantum chemical studies of redox-active enzymes.

Siegbahn PE.

Faraday Discuss. 2003;124:289-96; discussion 343-52, 453-5.

PMID:
14527221
[PubMed - indexed for MEDLINE]
5.

Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors.

Tangen E, Svadberg A, Ghosh A.

Inorg Chem. 2005 Oct 31;44(22):7802-5.

PMID:
16241129
[PubMed - indexed for MEDLINE]
6.

Density functionals with broad applicability in chemistry.

Zhao Y, Truhlar DG.

Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.

PMID:
18186612
[PubMed]
7.

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

Schwabe T, Grimme S.

Acc Chem Res. 2008 Apr;41(4):569-79. doi: 10.1021/ar700208h. Epub 2008 Mar 7.

PMID:
18324790
[PubMed]
9.
10.

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional.

Conradie J, Ghosh A.

J Phys Chem B. 2007 Nov 8;111(44):12621-4. Epub 2007 Oct 13.

PMID:
17935317
[PubMed - indexed for MEDLINE]
11.

Optimized spin crossings and transition states for short-range electron transfer in transition metal dimers.

Lundberg M, Siegbahn PE.

J Phys Chem B. 2005 May 26;109(20):10513-20.

PMID:
16852273
[PubMed - indexed for MEDLINE]
12.

Modeling enzymatic reactions involving transition metals.

Siegbahn PE, Borowski T.

Acc Chem Res. 2006 Oct;39(10):729-38.

PMID:
17042473
[PubMed - indexed for MEDLINE]
13.

Theoretical studies of enzyme mechanisms involving high-valent iron intermediates.

Bassan A, Blomberg MR, Borowski T, Siegbahn PE.

J Inorg Biochem. 2006 Apr;100(4):727-43. Epub 2006 Mar 2. Review.

PMID:
16513176
[PubMed - indexed for MEDLINE]
15.

Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?

Lundberg M, Siegbahn PE.

J Chem Phys. 2005 Jun 8;122(22):224103.

PMID:
15974647
[PubMed]
16.

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena.

Ghosh A.

J Biol Inorg Chem. 2006 Sep;11(6):712-24. Epub 2006 Jul 14.

PMID:
16841211
[PubMed - indexed for MEDLINE]
17.

Linear relationship between activation energies and reaction energies for coverage-dependent dissociation reactions on rhodium surfaces.

Inderwildi OR, Lebiedz D, Warnatz J.

Phys Chem Chem Phys. 2005 Jul 7;7(13):2552-3. Epub 2005 Jun 1.

PMID:
16189563
[PubMed - indexed for MEDLINE]
18.

Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals.

Riley KE, Merz KM Jr.

J Phys Chem A. 2007 Jul 12;111(27):6044-53. Epub 2007 Jun 16.

PMID:
17571862
[PubMed - indexed for MEDLINE]
19.

Quantum Monte Carlo study of porphyrin transition metal complexes.

Koseki J, Maezono R, Tachikawa M, Towler MD, Needs RJ.

J Chem Phys. 2008 Aug 28;129(8):085103. doi: 10.1063/1.2966003.

PMID:
19044853
[PubMed - indexed for MEDLINE]
20.

A comparison of the reaction mechanisms of iron- and manganese-containing 2,3-HPCD: an important spin transition for manganese.

Georgiev V, Borowski T, Blomberg MR, Siegbahn PE.

J Biol Inorg Chem. 2008 Aug;13(6):929-40. doi: 10.1007/s00775-008-0380-9. Epub 2008 May 6.

PMID:
18458966
[PubMed - indexed for MEDLINE]
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