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Directional Control and Supramolecular Protection Allowing the Chemo- and Regioselective Transformation of a Triamine.
- Published in:
- Chemistry - A European Journal, 2009, v. 15, n. 44, p. 11912, doi. 10.1002/chem.200901020
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- Article
Theoretical Exploration of the Oxidative Properties of a [(tren<sup>Me1</sup>)CuO<sub>2</sub>]<sup>+</sup> Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways.
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- Chemistry - A European Journal, 2008, v. 14, n. 21, p. 6465, doi. 10.1002/chem.200701595
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- Article
Understanding Lead Chemistry from Topological Insights: The Transition between Holo- and Hemidirected Structures within the [Pb(CO)<sub> n</sub>]<sup>2+</sup> Model Series.
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- Chemistry - A European Journal, 2008, v. 14, n. 9, p. 2730, doi. 10.1002/chem.200701265
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- Article
First-Principles Molecular Dynamics Evaluation of Thermal Effects on the NMR <sup>1</sup> J<sub>Li,C</sub> Spin-Spin Coupling.
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- Chemistry - A European Journal, 2007, v. 13, n. 12, p. 3459, doi. 10.1002/chem.200601108
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- Article
Exploring the Hydration of Pb2+: Ab Initio Studies and First-Principles Molecular Dynamics.
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- Chemistry - A European Journal, 2006, v. 12, n. 19, p. 5024
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- Article
Is an Electronic Shield at the Molecular Origin of Lead Poisoning? A Computational Modeling Experiment.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 4, p. 553, doi. 10.1002/anie.200603037
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- Article
Application of the topological analysis of the electronic localization function to archetypical [Pb(II)L<sub>n</sub>]<sup>p</sup> complexes: The bonding of Pb<sup>2+</sup> revisited.
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- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 185, doi. 10.1002/jcc.21309
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- Article
Revisiting the geometry of nd<sup>10</sup> (n+1)s<sup>0</sup> [M(H<sub>2</sub>O)]<sup>p+</sup> complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M<sup>p+</sup> = Cu<sup>+</sup>, Zn<sup>2+</sup>, Ag<sup>+</sup>, Cd<sup>2+</sup>, Au<sup>+</sup>, Hg<sup>2+</sup>)
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- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 142, doi. 10.1002/jcc.20329
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- Article
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution.
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- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1052, doi. 10.1002/jcc.20242
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- Article
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations.
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- Chemistry - A European Journal, 2013, v. 19, n. 51, p. 17328, doi. 10.1002/chem.201301000
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- Article
Unraveling Low-Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion.
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- Chemistry - A European Journal, 2011, v. 17, n. 10, p. 2833, doi. 10.1002/chem.201002978
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- Article
Theoretical modelling of tripodal CuN<sub>3</sub> and CuN<sub>4</sub> cuprous complexes interacting with O<sub>2</sub>, CO or CH<sub>3</sub>CN.
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- Journal of Biological Inorganic Chemistry (JBIC), 2006, v. 11, n. 5, p. 593, doi. 10.1007/s00775-006-0107-8
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- Article
Obituary.
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- 2011
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- Obituary
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2949, doi. 10.1002/jcc.21865
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- Article
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1178, doi. 10.1002/jcc.21698
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- Article