Academic literature on the topic 'Hirshfeld Atom Refinement'
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Journal articles on the topic "Hirshfeld Atom Refinement":
Grabowsky, Simon, Magdalena Woinska, and Dylan Jayatilaka. "Hirshfeld Atom Refinement." Nihon Kessho Gakkaishi 58, Supplement (2016): s18. http://dx.doi.org/10.5940/jcrsj.58.s18.
Capelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky, and Dylan Jayatilaka. "Hirshfeld atom refinement." IUCrJ 1, no. 5 (August 29, 2014): 361–79. http://dx.doi.org/10.1107/s2052252514014845.
Midgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, Simon Grabowsky, Florian Kleemiss, Horst Puschmann, and 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 (October 29, 2021): 519–33. http://dx.doi.org/10.1107/s2053273321009086.
Chodkiewicz, Michał Leszek, Magdalena Woińska, and Krzysztof Woźniak. "Hirshfeld atom like refinement with alternative electron density partitions." IUCrJ 7, no. 6 (October 29, 2020): 1199–215. http://dx.doi.org/10.1107/s2052252520013603.
Orben, Claudia M., and Birger Dittrich. "Hydrogen ADPs with CuKα data? Invariom and Hirshfeld atom modelling of fluconazole." Acta Crystallographica Section C Structural Chemistry 70, no. 6 (May 17, 2014): 580–83. http://dx.doi.org/10.1107/s2053229614010195.
Malaspina, 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.
Chodkiewicz, Michał, Sylwia Pawlędzio, Magdalena Woińska, and Krzysztof Woźniak. "Fragmentation and transferability in Hirshfeld atom refinement." IUCrJ 9, no. 2 (February 26, 2022): 298–315. http://dx.doi.org/10.1107/s2052252522000690.
Woińska, Magdalena, Dylan Jayatilaka, Mark A. Spackman, Alison J. Edwards, Paulina M. Dominiak, Krzysztof Woźniak, Eiji Nishibori, Kunihisa Sugimoto, and Simon Grabowsky. "Hirshfeld atom refinement for modelling strong hydrogen bonds." Acta Crystallographica Section A Foundations and Advances 70, no. 5 (August 30, 2014): 483–98. http://dx.doi.org/10.1107/s2053273314012443.
Ruth, Paul Niklas, Regine Herbst-Irmer, and Dietmar Stalke. "Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions." IUCrJ 9, no. 2 (February 26, 2022): 286–97. http://dx.doi.org/10.1107/s2052252522001385.
SATO, Hiroyasu, and Akihito YAMANO. "An Overview and Examples for Hirshfeld Atom Refinement." Nihon Kessho Gakkaishi 61, no. 2 (May 31, 2019): 130–35. http://dx.doi.org/10.5940/jcrsj.61.130.
Dissertations / Theses on the topic "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.
In 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.
Book chapters on the topic "Hirshfeld Atom Refinement":
Coppens, Philip. "Space Partitioning and Topological Analysis of the Total Charge Density." In X-Ray Charge Densities and Chemical Bonding. Oxford University Press, 1997. http://dx.doi.org/10.1093/oso/9780195098235.003.0008.