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- W1556495457 abstract "This chapter summarizes the results of the recent work aiming at the accurate determination of Hartree-Fock (HF) energy derivatives in stereoregular polymers. It describes recent developments aiming at computing with one-shot calculations the physical and chemical properties of stereroregular polymers. The chapter also deals with the response of stereoregular polymers to uniform static and dynamic electric fields at the Hartree-Fock level of approximation. In the last few years, several contributions have appeared in this crystal-orbital field and it is now possible to determine theoretically, in an almost routine fashion, properties like band structures, density of states, groundstate geometries, vibrational frequencies, elastic moduli, infra-red intensities, static and dynamic polarizabilities and hyperpolarizabilities, this demonstrates that ab intio quantum chemistry can be regarded as a valuable initial step in the framework of multidisciplinary integrative investigation of macromolecules." @default.
- W1556495457 created "2016-06-24" @default.
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- W1556495457 date "2006-01-01" @default.
- W1556495457 modified "2023-10-18" @default.
- W1556495457 title "Calculation of Hartree-Fock Energy Derivatives in Polymers" @default.
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- W1556495457 doi "https://doi.org/10.1016/s1570-7946(06)80003-9" @default.
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