Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Prelimi...
Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation
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MDPI
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English
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MDPI
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Libraries of extremely localized molecular orbitals (ELMOs) have been recently assembled to reconstruct approximate wavefunctions of very large biological systems, such as polypeptides and proteins. In this paper, we investigate for the first time the possibility of using ELMO transferability to also quickly obtain wavefunctions, electron densities...
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Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation
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TN_cdi_doaj_primary_oai_doaj_org_article_3dd59347c3644d239b889de471e61af8
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_3dd59347c3644d239b889de471e61af8
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ISSN
2073-4352
E-ISSN
2073-4352
DOI
10.3390/cryst11020207
