๐”– Bobbio Scriptorium
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Ab Initio Quantum Simulation in Solid State Chemistry

โœ Scribed by Roberto Dovesi; Bartolomeo Civalleri; Roberto Orlando; Carla Roetti; Victor R. Saunders


Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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๐Ÿ“œ SIMILAR VOLUMES


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โœ Douglas L. Wilhite; Robert N. Euwema ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 326 KB

Two charge-conserving integral approximations are presented, one for nqlecting and another for approximating the less important integrals that arise in quantum chemicsl calculations on molecular systems. Results are presented for test calculations on ethylene and glycine.

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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^โˆ’^ complexes obtained from quantum chemistry revealed a preference fo