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El ion molecular exótico h3+ 4 en un campo magnético intensoEl ion molecular exótico h3+ 4 en un campo magnético intenso
(Revista Mexicana de Física, 2009)
Modeling the interaction of a neutral polymer with small ions in solution. A theoretical study of ion binding to a neutral polymer
(Kluwer Academic Publishers, 1992)
The interaction between NaCl and 1,2-dimethoxyethylene is used to model ion binding to a neutral polymer. The relative binding energies involving different ion-polymer structures were calculated using minimal basis STO-3G ...
Free energy perturbation simulations of cation binding to valinomycin
(Kluwer Academic Publishers, 1992)
Experimental values of the free energies of cation binding to the cyclic depsipeptide molecule, valinomycin, obtained from Pedersen-type salt extraction measurements, provide data against which it is possible to test the ...
Structure and function of channels and channelogs as studied by computational chemistry
(Springer-Verlag, 1991)
The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion
(Wiley-Blackwell, 2016-04-05)
The electronic energy and the polarizability of a confined hydrogen molecular ion in the ground state and the first excited state, for cavities of different volumes, are calculated using the variational method. In the ...
Sobre el estado excitado 20g del ion molecular h++2 en un campo magnético intenso
(Revista Mexicana de Física, 2009)
Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion
(Elsevier B.V., 2003-08-22)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ...
Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion
(Elsevier B.V., 2003-08-22)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ...
The improvement of thin polymer film properties through plasma immersion ion implantation and deposition technique
(2001-12-01)
Thin polymer films were deposited from acetylene and argon mixtures by plasma immersion ion implantation and deposition. The effect of the pulse frequency, v, on molecular structure, optical gap, contact angle and hardness ...