Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability

Journal of Chemical Theory and Computation
Benjamin MeyerAlessandro Genoni

Abstract

Due to both technical and methodological difficulties, determining and analyzing charge densities of very large molecular systems represents a serious challenge that, in the crystallographers community, has been mainly tackled by observing that the so-called pseudoatoms of the electron density multipole expansions are reliably transferable from molecule to molecule. This has led to the construction of pseudoatoms databanks that have allowed successful refinements of crystallographic structures of macromolecules, while taking into account their corresponding reconstructed electron distributions. A recent alternative/complement to the previous approach is represented by techniques based on extremely localized molecular orbitals (ELMOs) that, due to their strict localization on small molecular fragments (e.g., atoms, bonds, and functional groups), are also in principle exportable from system to system. The ELMOs transferability has been already tested in detail, and, in this work, it has been compared to the one of the pseudoatoms. To accomplish this task, electron distributions obtained both through the transfer of pseudoatoms and through the transfer of extremely localized molecular orbitals have been analyzed, especially taking...Continue Reading

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Jan 23, 2016·Journal of Chemical Theory and Computation·Benjamin MeyerAlessandro Genoni

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Citations

Jan 23, 2016·Journal of Chemical Theory and Computation·Benjamin MeyerAlessandro Genoni
Sep 8, 2017·Chemical Science·Simon GrabowskyHans-Beat Bürgi
Mar 1, 2018·Chemistry : a European Journal·Alessandro GenoniSimon Grabowsky
Aug 11, 2018·Chemistry : a European Journal·Alessandro GenoniMaurizio Sironi
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Mar 4, 2020·Acta Crystallographica. Section A, Foundations and Advances·Alessandro Genoni
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Feb 15, 2020·Chemical Science·Alberto FabrizioClemence Corminboeuf
Mar 6, 2021·The Journal of Physical Chemistry. a·Giovanni MacettiAlessandro Genoni
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jul 1, 2021·The Journal of Physical Chemistry. a·Giovanni Macetti, Alessandro Genoni
Jul 2, 2021·Journal of Chemical Theory and Computation·Giovanni Macetti, Alessandro Genoni
May 6, 2020·Journal of Chemical Theory and Computation·Giovanni MacettiAlessandro Genoni
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Oct 22, 2019·The Journal of Physical Chemistry Letters·Lorraine A MalaspinaAlessandro Genoni
Sep 21, 2019·The Journal of Physical Chemistry. a·Giovanni Macetti, Alessandro Genoni
Oct 20, 2018·The Journal of Physical Chemistry. a·Benjamin Meyer, Alessandro Genoni
Jul 12, 2019·The Journal of Physical Chemistry. a·Théo LeducBenoît Guillot

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