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Ab initio calculations on large molecules using molecular fragments characterization of anthracene and phenanthrene

✍ Scribed by Ralph E. Christoffersen

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 490 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070722

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📜 SIMILAR VOLUMES

Ab initio calculations on large molecule

Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

✍ Ralph E. Christoffersen; Gerald M. Maggiora 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 475 KB

Ab initio calculations on large molecule

Ab initio calculations on large molecules using molecular fragments. Initial P-matrices for scf calculations

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Ab initio calculations on large molecules using molecular fragments. Initial studies on open shell systems

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An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular frag ments, is extended to open shell systems u,sing the unresticted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state.

Ab initio calculations on large molecule

Ab initio calculations on large molecules using molecular fragments. Preliminary investigation of ethyl chlorophyllide a and related molecules

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Ab initio calculations on large molecule

Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules

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Ab initiocalculations on large molecules

Ab initiocalculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine

✍ Lester L. Shipman; Ralph E. Christoffersen 📂 Article 📅 1973 🏛 Springer 🌐 English ⚖ 449 KB