Littérature scientifique sur le sujet « Hirshfeld Atom Refinement »
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Articles de revues sur le sujet "Hirshfeld Atom Refinement"
Grabowsky, Simon, Magdalena Woinska et Dylan Jayatilaka. « Hirshfeld Atom Refinement ». Nihon Kessho Gakkaishi 58, Supplement (2016) : s18. http://dx.doi.org/10.5940/jcrsj.58.s18.
Texte intégralCapelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky et Dylan Jayatilaka. « Hirshfeld atom refinement ». IUCrJ 1, no 5 (29 août 2014) : 361–79. http://dx.doi.org/10.1107/s2052252514014845.
Texte intégralMidgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, Simon Grabowsky, Florian Kleemiss, Horst Puschmann et Norbert Peyerimhoff. « Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement ». Acta Crystallographica Section A Foundations and Advances 77, no 6 (29 octobre 2021) : 519–33. http://dx.doi.org/10.1107/s2053273321009086.
Texte intégralChodkiewicz, Michał Leszek, Magdalena Woińska et Krzysztof Woźniak. « Hirshfeld atom like refinement with alternative electron density partitions ». IUCrJ 7, no 6 (29 octobre 2020) : 1199–215. http://dx.doi.org/10.1107/s2052252520013603.
Texte intégralOrben, Claudia M., et Birger Dittrich. « Hydrogen ADPs with CuKα data ? Invariom and Hirshfeld atom modelling of fluconazole ». Acta Crystallographica Section C Structural Chemistry 70, no 6 (17 mai 2014) : 580–83. http://dx.doi.org/10.1107/s2053229614010195.
Texte intégralMalaspina, Lorraine A., Anna A. Hoser, Alison J. Edwards, Magdalena Woińska, Michael J. Turner, Jason R. Price, Kunihisa Sugimoto et al. « Hydrogen atoms in bridging positions from quantum crystallographic refinements : influence of hydrogen atom displacement parameters on geometry and electron density ». CrystEngComm 22, no 28 (2020) : 4778–89. http://dx.doi.org/10.1039/d0ce00378f.
Texte intégralChodkiewicz, Michał, Sylwia Pawlędzio, Magdalena Woińska et Krzysztof Woźniak. « Fragmentation and transferability in Hirshfeld atom refinement ». IUCrJ 9, no 2 (26 février 2022) : 298–315. http://dx.doi.org/10.1107/s2052252522000690.
Texte intégralWoińska, Magdalena, Dylan Jayatilaka, Mark A. Spackman, Alison J. Edwards, Paulina M. Dominiak, Krzysztof Woźniak, Eiji Nishibori, Kunihisa Sugimoto et Simon Grabowsky. « Hirshfeld atom refinement for modelling strong hydrogen bonds ». Acta Crystallographica Section A Foundations and Advances 70, no 5 (30 août 2014) : 483–98. http://dx.doi.org/10.1107/s2053273314012443.
Texte intégralRuth, Paul Niklas, Regine Herbst-Irmer et Dietmar Stalke. « Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions ». IUCrJ 9, no 2 (26 février 2022) : 286–97. http://dx.doi.org/10.1107/s2052252522001385.
Texte intégralSATO, Hiroyasu, et Akihito YAMANO. « An Overview and Examples for Hirshfeld Atom Refinement ». Nihon Kessho Gakkaishi 61, no 2 (31 mai 2019) : 130–35. http://dx.doi.org/10.5940/jcrsj.61.130.
Texte intégralThèses sur le sujet "Hirshfeld Atom Refinement"
Wieduwilt, Erna K. « Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions ». Electronic Thesis or Diss., Université de Lorraine, 2021. http://www.theses.fr/2021LORR0167.
Texte intégralIn the work presented in this thesis, extremely localized molecular orbitals (ELMOs) were used as electronic LEGO building blocks to accomplish mainly two goals: (i) obtaining more accurate X-ray crystal structures for small and large systems, and (ii) analyzing non-covalent interactions in biomolecules. In fact, ELMOs are molecular orbitals that are strictly localized on small molecular fragments. Due to this strict localization, they may be computed on small molecules, stored in databases and then transferred to larger systems to reconstruct their wavefunctions and electron densities. To this end, we exploited the ELMO libraries, which contain the ELMOs for all the elementary fragments (atoms, bonds and functional groups) of the twenty natural amino acids. In situations where a higher accuracy was needed, we used the QM/ELMO embedding technique, in which the crucial part of the system under exam is treated at a higher quantum mechanical level, while the rest is described using frozen ELMOs. Concerning the first of the goals mentioned above, it is important to note that standard crystallographic refinements are based on the so-called independent atom model (IAM), which approximates the electron density as a sum of spherically averaged atomic densities. However, the element-hydrogen bond lengths resulting from IAM refinements are systematically too short. A method that solves this problem is the Hirshfeld atom refinement (HAR), a technique based on directly computing the electron density for the molecule under exam using quantum mechanical calculations. For small molecules, HAR has been proven to give element-hydrogen bond lengths that are in very good agreement with neutron reference values. However, for large systems, the applicability of the traditional HAR method is limited because the underlying fully QM calculations become computationally too expensive. Therefore, in the work presented in this thesis, the ELMO libraries and the QM/ELMO techniques have been coupled with the HAR method to refine large systems and also to obtain more accurate structures of small molecules. Furthermore, the necessity of using post-HF methods for HAR has been also evaluated. Concerning the second goal addressed in this dissertation, a similar problem as the one met in X-ray crystallography also arises in the analysis of non-covalent interactions. In fact, also the non-covalent interaction (NCI) and independent gradient model (IGM) techniques, which are commonly applied in analyses of non-covalent interactions, crucially depend on the computation of the electron density. Therefore, to analyze non-covalent interactions in large systems, both techniques had to resort to promolecular electron densities, which are the same densities used in the IAM. However, also in the cases of NCI and IGM analyses, these densities provide biased results. To overcome this drawback, we have coupled both methods with the ELMO libraries, giving rise to the NCI-ELMO and IGM-ELMO techniques, which were then applied to identify, classify and approximately quantify non-covalent interactions in polypeptides and proteins
Woińska, Magdalena. « Hirshfeld Atom Refinement of Crystal Structure and Experimental Wavefunction Fitting - Applying New Approaches in Modern Crystallography to Refinement of Diffraction Data ». Doctoral thesis, 2017.
Trouver le texte intégralChapitres de livres sur le sujet "Hirshfeld Atom Refinement"
Coppens, Philip. « Space Partitioning and Topological Analysis of the Total Charge Density ». Dans X-Ray Charge Densities and Chemical Bonding. Oxford University Press, 1997. http://dx.doi.org/10.1093/oso/9780195098235.003.0008.
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