Search Results - "Matxain, J.M."

Assessment of the second-order perturbative corrections to PNOF5 by Piris, M., Ruipérez, F., Matxain, J.M.

“…In a recent paper (J. Chem. Phys. 139, 064111, 2013), an antisymmetrised product of strongly orthogonal geminals with the expansion coefficients explicitly…”
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Computational Study on the Attack of .OH Radicals on Aromatic Amino Acids by Mujika, J. I., Uranga, J., Matxain, J. M.

“…The attack of hydroxyl radicals on aromatic amino acid side chains, namely phenylalanine, tyrosine, and tryptophan, have been studied by using density…”
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Complete basis set limit extrapolation calculations with PNOF3 by Matxain, J.M., Piris, M., Lopez, X., Ugalde, J.M.

“…Complete basis set (CBS) extrapolated total energies are calculated for the ground state and lowest-lying excited state with different spin for Li to Ne using…”
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Theoretical methods that help understanding the structure and reactivity of gas phase ions by Mercero, J.M., Matxain, J.M., Lopez, X., York, D.M., Largo, A., Eriksson, L.A., Ugalde, J.M.

“…The methods of the quantum electronic structure theory are reviewed and their implementation for the gas phase chemistry emphasized. Ab initio molecular…”
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