X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems

Autor: Phillip Miguel Kofoed, Anna A. Hoser, Frederik Diness, Silvia C. Capelli, Anders Østergaard Madsen

Publikováno v: IUCrJ, Vol 6, Iss 4, Pp 558-571 (2019)

In this contribution we attempt to answer a general question: can X-ray diffraction data combined with theoretical computations be a source of information about the thermodynamic properties of a given system? Newly collected sets of high-quality mult

Externí odkaz: https://doaj.org/article/fcc901f172ff4d0e94ffb45b9b645264

Hirshfeld atom refinement

Autor: Silvia C. Capelli, Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky, Dylan Jayatilaka

Publikováno v: IUCrJ, Vol 1, Iss 5, Pp 361-379 (2014)

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without an

Externí odkaz: https://doaj.org/article/b43dab385fac490c9f1d89b028401ca9

Structural behaviour of OP-ROY at extreme conditions

Autor: Silvia C. Capelli, Craig L. Bull, Nicholas P. Funnell, Christopher J. Ridley

Publikováno v: CrystEngComm. 21:4473-4483

The effects of high pressure and low temperature have been explored on the ‘orange-plate’ (OP) form of the highly-polymorphic 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile molecular crystal structures. Neutron powder and single-crysta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::46b5015ea6b388a6295e8221f945d7ff
https://doi.org/10.1039/c8ce01946k

Thermal neutron cross sections of amino acids from average contributions of functional groups

Autor: Stephanie Cancelli, Carla Andreani, Andrea Muraro, Giuseppe Gorini, Pierfrancesco Ulpiani, Gabriele Croci, Marco Tardocchi, Dalila Onorati, E. Perelli-Cippo, Jose Ignacio Marquez Damian, Giovanni Romanelli, Roberto Senesi, Silvia C. Capelli

Publikováno v: Journal of physics. Condensed matter
33 (2021): 285901-1–285901-12. doi:10.1088/1361-648X/abfc13
info:cnr-pdr/source/autori:Romanelli G.; Onorati D.; Ulpiani P.; Cancelli S.; Perelli-Cippo E.; Marquez Damian J.I.; Capelli S.C.; Croci G.; Muraro A.; Tardocchi M.; Gorini G.; Andreani C.; Senesi R./titolo:Thermal neutron cross sections of amino acids from average contributions of functional groups/doi:10.1088%2F1361-648X%2Fabfc13/rivista:Journal of physics. Condensed matter (Print)/anno:2021/pagina_da:285901-1/pagina_a:285901-12/intervallo_pagine:285901-1–285901-12/volume:33

The experimental thermal neutron cross sections of the 20 proteinogenic amino acids have been measured over the incident-neutron energy range spanning from 1 meV to 10 keV and data have been interpreted using the multi-phonon expansion based on first

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b509f898deda33fdda0db22457d13fd
https://doi.org/10.1088/1361-648x/abfc13

X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems

Autor: Anna A. Hoser, Frederik Diness, Phillip Miguel Kofoed, Anders Ø. Madsen, Silvia C. Capelli

Publikováno v: IUCrJ
Kofoed, P M, Hoser, A A, Diness, F, Capelli, S C & Madsen, A Ø 2019, ' X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems ', IUCrJ, vol. 6, no. 4, pp. 558-571 . https://doi.org/10.1107/S2052252519003014
IUCrJ, Vol 6, Iss 4, Pp 558-571 (2019)

Combinations of ab initio calculations and modelling against X-ray diffraction data are used to derive the free energy of polymorphic crystals. The results are discussed in relation to the relative stability and phase transitions of the enantiotropic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ee09c5d37b4514cd0a4bf1ce82d6e46
https://pubmed.ncbi.nlm.nih.gov/31316801