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1.
Structural, Electronic and Thermochemical preference for multi-PCET reactivity of Ruthenium(II)-Amine and Ruthenium(IV)-Amido Complexes.
Eur J Inorg Chem
; 2021(39): 4042, 2021 Oct 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-34776777
2.
Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on monooxo Mo(IV) and bisoxo Mo(VI) bis-dithiolenes: insights into the mechanism of oxo transfer in sulfite oxidase and its relation to the mechanism of DMSO reductase.
J Am Chem Soc
; 136(25): 9094-105, 2014 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-24884723
3.
Multiple-site concerted proton-electron transfer reactions of hydrogen-bonded phenols are nonadiabatic and well described by semiclassical Marcus theory.
J Am Chem Soc
; 134(40): 16635-45, 2012 Oct 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-22974135
4.
Substrate and metal control of barrier heights for oxo transfer to Mo and W bis-dithiolene sites.
Inorg Chem
; 51(6): 3436-42, 2012 Mar 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-22372518
5.
Sulfur K-edge X-ray absorption spectroscopy and density functional calculations on Mo(IV) and Mo(VI)=O bis-dithiolenes: insights into the mechanism of oxo transfer in DMSO reductase and related functional analogues.
J Am Chem Soc
; 132(24): 8359-71, 2010 Jun 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-20499905
6.
cclib: a library for package-independent computational chemistry algorithms.
J Comput Chem
; 29(5): 839-45, 2008 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-17849392
7.
Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study.
Inorg Chem
; 47(14): 6382-92, 2008 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-18517189
8.
Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes.
J Inorg Biochem
; 101(11-12): 1594-600, 2007 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-17720249
9.
A combined NRVS and DFT study of Fe(IV)=O model complexes: a diagnostic method for the elucidation of non-heme iron enzyme intermediates.
Angew Chem Int Ed Engl
; 47(47): 9071-4, 2008.
Artículo
en Inglés
| MEDLINE | ID: mdl-18925598
10.
Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.
J Phys Chem B
; 116(1): 571-84, 2012 Jan 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-22148459
11.
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.
J Cheminform
; 3(1): 37, 2011 Oct 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-21999342
12.
Spectroscopic determination of the binding affinity of zinc to the DNA-binding domains of nuclear hormone receptors.
Biochemistry
; 42(48): 14214-24, 2003 Dec 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-14640689
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