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Rovira, Carme, Kunc, Karel, Hutter, Jürg, Parrinello, Michele (2001) Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin. Inorganic Chemistry, 40 (1) 11-17 doi:10.1021/ic000143m

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Reference TypeJournal (article/letter/editorial)
TitleStructural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin
JournalInorganic Chemistry
AuthorsRovira, CarmeAuthor
Kunc, KarelAuthor
Hutter, JürgAuthor
Parrinello, MicheleAuthor
Year2001 (January)Volume40
Issue1
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ic000143mSearch in ResearchGate
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Mindat Ref. ID1489651Long-form Identifiermindat:1:5:1489651:4
GUID0
Full ReferenceRovira, Carme, Kunc, Karel, Hutter, Jürg, Parrinello, Michele (2001) Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin. Inorganic Chemistry, 40 (1) 11-17 doi:10.1021/ic000143m
Plain TextRovira, Carme, Kunc, Karel, Hutter, Jürg, Parrinello, Michele (2001) Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin. Inorganic Chemistry, 40 (1) 11-17 doi:10.1021/ic000143m
In(2001, January) Inorganic Chemistry Vol. 40 (1) American Chemical Society (ACS)

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Rovira, Carme, Kunc, Karel, Hutter, Jürg, Ballone, Pietro, Parrinello, Michele (1997) Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes:  A Density Functional Study. The Journal of Physical Chemistry A, 101 (47). 8914-8925 doi:10.1021/jp9722115
Rovira, Carme, Kunc, Karel, Parrinello, Michele (2002) Protonation State of the Equatorial Ligands and Dynamics of the OH···O Units in a Cobaloxime Biomimetic. Inorganic Chemistry, 41 (18) 4810-4814 doi:10.1021/ic025583n
Rovira, Carme, Biarnés, Xevi, Kunc, Karel (2004) Structure−Energy Relations in Methylcobalamin with and without Bound Axial Base. Inorganic Chemistry, 43 (21) 6628-6632 doi:10.1021/ic049810s
Rovira, Carme, Parrinello, Michele (1999) Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes. Chemistry - A European Journal, 5 (1). 250-262 doi:10.1002/(sici)1521-3765(19990104)5:1<250::aid-chem250>3.0.co;2-c
Rovira, Carme, Ballone, Pietro, Parrinello, Michele (1997) A density functional study of iron-porphyrin complexes. Chemical Physics Letters, 271. 247-250 doi:10.1016/s0009-2614(97)00492-2
Rovira, Carme, Carloni, Paolo, Parrinello, Michele (1999) The Iron−Sulfur Bond in Cytochromec. The Journal of Physical Chemistry B, 103 (33). 7031-7035 doi:10.1021/jp990832n
Häp, Stefan, Szarvas, Laszlo, Nieger, Martin, Gudat, Dietrich (2001) Structural and Electronic Properties of Neutral Phosphoniobenzo[c]phospholides. European Journal of Inorganic Chemistry, 2001 (11) 2763 doi:10.1002/1099-0682(200111)2001:11<2763::aid-ejic2763>3.0.co;2-v
Lippert, Gerald, Hutter, Jürg, Ballone, Pietro, Parrinello, Michele (1996) Response Function Basis Sets:  Application to Density Functional Calculations. The Journal of Physical Chemistry, 100 (15). 6231-6235 doi:10.1021/jp9527766
Mundy, Christopher J., Hutter, Jürg, Parrinello, Michele (2000) Microsolvation and Chemical Reactivity of Sodium and Water Clusters. Journal Of The American Chemical Society, 122 (19) 4837-4838 doi:10.1021/ja994507p
Kaupp, Martin, Rovira, Carme, Parrinello, Michele (2000) Density Functional Study of17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes. The Journal of Physical Chemistry B, 104 (21). 5200-5208 doi:10.1021/jp994234k
Hutter, Jürg, Carloni, Paolo, Parrinello, Michele (1996) Nonempirical Calculations of a Hydrated RNA Duplex. Journal Of The American Chemical Society, 118 (36) 8710-8712 doi:10.1021/ja9612209
 
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