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In this paper we investigate the connection between closed Newton-Cotes formulae, trigonometrically-fitted differential methods, symplectic integrators and efficient solution of the Schr¨odinger equation. Several one step symplectic integrators have been produced based on symplectic geometry, as...
A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations...
series of push-pull chromophores built around thiophene-based . π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis- NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to...
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