20140904 One Coin College CMSを使いこなすスキル

Molecules-in-Molecule Estimation of the Extent of Localization of Kekulean Substructures in Polycyclic Aromatic Hydrocarbons.

Enumeration of Kekulé structures in polyradical polyhexes

Construction of the positive-definite-matrix-conjugate vector and constrained variation

The symmetric deorthogonalization and the constrained variation method for atoms and molecules

Parameter representation of first-and second-order variations preserving orthonormality

Molecular electric conductance and long-bond structure counting for conjugated-carbon nano-structures

Balancing the Pauling bond orders in Kekuléan benzenoid hydrocarbons

Local confinement of unpaired electrons in non-Kekuléan benzenoid hydrocarbons

Phase of essential single and essential double bonds in HOMO/LUMO of benzenoid hydrocarbons

Operator formalism for forming ket vectors under some constraints

Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation

Metric-constrained variation method for atoms and molecules

SCF MO INDO calculation of anisotropie hyperfine coupling tensors for σ-type radicals

Determination of essential single bonds in hexagon-shaped polyhex subgraphs

Graph-theoretical rules for predicting bond lengths in hexagon-shaped benzenoid hydrocarbons