Ab Initio Calculations on the Ground State Properties of Polymers
- 1 January 1982
- journal article
- Published by IOP Publishing in Physica Scripta
- Vol. T1, 79-87
- https://doi.org/10.1088/0031-8949/1982/t1/026
Abstract
No abstract availableThis publication has 87 references indexed in Scilit:
- Self-consistent field conformational energy calculations for n-alkanes and characterizations of polymethyleneMacromolecules, 1981
- A b i n i t i o studies on polymers. V. All-t r a n s-polyethyleneThe Journal of Chemical Physics, 1981
- A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetyleneThe Journal of Chemical Physics, 1981
- Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymersPhysical Review B, 1980
- Ab initio studies on polymers. IV. PolydiacetylenesJournal of Physics C: Solid State Physics, 1980
- Crystallinity of bulk polyacetyleneJournal of Polymer Science: Polymer Physics Edition, 1980
- Electronic structures of polymers using the tight-binding approximation. III. Density matrix approach to poly-L-alanine and polyglycine-water complex by the CNDO/2 methodThe Journal of Chemical Physics, 1974
- Polymol: A general program for the calculation of ground-state wave functions of polymersComputer Physics Communications, 1970
- Electronic Structures of Polymers Using the Tight-Binding Approximation. I. Polyethylene by the Extended Hückel MethodThe Journal of Chemical Physics, 1970
- Conformational Energies of n-Alkanes and the Random Configuration of Higher Homologs Including PolymethyleneJournal of the American Chemical Society, 1966