β Scribed by R. Castillo; M. Oliva; S. Marti; V. Moliner; I. Tunon; J. Andres
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract In the QM/MM method we have developed (LSCF/MM), the QM and the MM parts are held together by means of strictly localized bonding orbitals (SLBOs). Generally these SLBOs are derived from localized bond orbitals (LBOs) that undergo tails deletion, resulting in a nonpredictable change of
A strategy to introduce multipole-induced polarization effects into quantum mechanical particles is presented. The strategy takes advantage of perturbation theory, and allows one to introduce polarization effects into the Ε½ . generalized molecular interaction potential GMIP previously defined by our
## Abstract Here we improved our hybrid QM/MM methodology (Houjou et al. J Phys Chem B 2001, 105, 867) for evaluating the absorption maxima of photoreceptor proteins. The renewed method was applied to evaluation of the absorption maxima of several retinal proteins and photoactive yellow protein. Th
## Abstract We report a QM augmented QM/MM study on the coordination of the tetrahydroxouranylate ion in aqueous solution. QM/MM geometry optimizations followed by full QM singleβpoint calculations on the optimized structures show that a hexaβcoordinated structure is more stable than the heptaβcoor