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Artículo
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) of Cf" in aqueous solutions have been combined to determine the ligand distance and coordination ...
Artículo
Tandem ATRP/Diels-Alder Synthesis of PolyHEMA-based Hydrogels
(Royal Society of Chemistry, 2014)
The efficient, controlled polymerization of a batch of new poly(hydroxyethyl methacrylate-co-furfuryl methacrylate)s, [poly(HEMA-co-FMA)], of various compositions was achieved using atom transfer radical polymerization ...
Artículo
Synthetic Polymers from Sugar-Based Monomers
(American Chemical Society, 2016)
Artículo
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+
(American Institute of Physics Publising LLC, 2014)
This work proposes a new methodology to build interaction potentials between a highly charged metal cation and water molecules. These potentials, which can be used in classical computer simu- lations, have been fitted to ...
Artículo
Molecular solids of actinide hexacyanoferrate: Structure and bonding
(IOP Publishing, 2010)
The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization along the metal-cyano-metal bond can be tuned in order to design systems that undergo a reversible ...
Artículo
Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules
(American Institute of Physics Publising LLC, 2013)
The potential energy curves of the X, A, and B states of alkali-rare gas diatomic molecules, MKr and MXe, are investigated for M = Li, Na, K. The molecular spin-orbit coefficients a(R) = 〈2Π 1/2|ĤSO|2Π1/2〉 and b(R) = ...
Artículo
A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complex
(American Institute of Physics Publising LLC, 2013)
We present a matrix functional form to fit the nearly degenerated potential energy surface of the H2O-OH molecular complex. The functional form is based on second order perturbation theory, which allows us to define two ...
Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent lanthanoid and actinoid aquaions has been used to identify the most probable coordination geometry of ...