An original derivation of the real space grid representation of momentum and kinetic energy operators allows to derive a closed, all-order, analytic formula for the central finite differences. We show that the convergence from below of the eigenvalues toward the continuum limit with respect to both the grid spacing and the derivative approximation order M is an intrinsic feature of the method. The figure reports the bulk silicon total energy with respect to the grid spacing for several values of M .

The dopant positions and bonding types of nitrogen-doped graphene nanoflakes have been investigated by DFT calculations, and it turned out that graphitic-type dopant on zigzag edge (position B) is preferable. The UV–vis spectra of these model species showed dependence on dopant sites and types as well as flake sizes.

A series of azobenzene-bridged double radicalized nucleobases, a novel kind of diradical Janus-type nucleobases, were computationally designed. Exploration of their spin coupling characteristics proves that such diradical Janus-bases not only normally match with their complementary bases, but also exhibit well-defined diradical character with photo-convertible intramolecular magnetic couplings (antiferromagnetic vs. ferromagnetic).

This title is also sold in the various packages listed below. Before purchasing one of these packages, speak with your professor about which one will help you be successful in your course.

An original derivation of the real space grid representation of momentum and kinetic energy operators allows to derive a closed, all-order, analytic formula for the central finite differences. We show that the convergence from below of the eigenvalues toward the continuum limit with respect to both the grid spacing and the derivative approximation order M is an intrinsic feature of the method. The figure reports the bulk silicon total energy with respect to the grid spacing for several values of M .

The dopant positions and bonding types of nitrogen-doped graphene nanoflakes have been investigated by DFT calculations, and it turned out that graphitic-type dopant on zigzag edge (position B) is preferable. The UV–vis spectra of these model species showed dependence on dopant sites and types as well as flake sizes.

A series of azobenzene-bridged double radicalized nucleobases, a novel kind of diradical Janus-type nucleobases, were computationally designed. Exploration of their spin coupling characteristics proves that such diradical Janus-bases not only normally match with their complementary bases, but also exhibit well-defined diradical character with photo-convertible intramolecular magnetic couplings (antiferromagnetic vs. ferromagnetic).

This title is also sold in the various packages listed below. Before purchasing one of these packages, speak with your professor about which one will help you be successful in your course.

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The online version of Reference Module in Chemistry, Molecular Sciences and Chemical Engineering by on ScienceDirect.com, the world's leading platform for high ...

An original derivation of the real space grid representation of momentum and kinetic energy operators allows to derive a closed, all-order, analytic formula for the central finite differences. We show that the convergence from below of the eigenvalues toward the continuum limit with respect to both the grid spacing and the derivative approximation order M is an intrinsic feature of the method. The figure reports the bulk silicon total energy with respect to the grid spacing for several values of M .

The dopant positions and bonding types of nitrogen-doped graphene nanoflakes have been investigated by DFT calculations, and it turned out that graphitic-type dopant on zigzag edge (position B) is preferable. The UV–vis spectra of these model species showed dependence on dopant sites and types as well as flake sizes.

A series of azobenzene-bridged double radicalized nucleobases, a novel kind of diradical Janus-type nucleobases, were computationally designed. Exploration of their spin coupling characteristics proves that such diradical Janus-bases not only normally match with their complementary bases, but also exhibit well-defined diradical character with photo-convertible intramolecular magnetic couplings (antiferromagnetic vs. ferromagnetic).

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