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Iucrj|March 10, 2020
fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteinsJustin Bergmann, Max Davidson, Esko Oksanen, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|April 12, 2022
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysisRumpa Pal, Christian Jelsch, Koichi Momma, et al.
Acta Crystallographica. Section B, Structural Science|May 21, 2008
Experimental electron density study of ethylene oxide at 100 KSimon Grabowsky, Manuela Weber, Jürgen Buschmann, et al.
Acta Crystallographica. Section C, Structural Chemistry|October 4, 2014
Glycyl-L-alanine: a multi-temperature neutron studySilvia C Capelli, Hans-Beat Bürgi, Sax A Mason, et al.
Plos Computational Biology|October 3, 2012
Structural investigation of MscL gating using experimental data and coarse grained MD simulationsEvelyne Deplazes, Martti Louhivuori, Dylan Jayatilaka, et al.
Chemical Science|June 24, 2021
Accurate crystal structures and chemical properties from NoSpherA2Florian Kleemiss, Oleg V Dolomanov, Michael Bodensteiner, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|August 16, 2012
Hapticity uncovered: real-space bonding indicators for zincocene chemistryStefan Mebs, Maren A Chilleck, Simon Grabowsky, et al.
The Journal of Chemical Physics|August 17, 2013
Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinementDaniel D Hickstein, Jacqueline M Cole, Michael J Turner, et al.
Journal of Chemical Theory and Computation|February 7, 2018
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal StructuresSajesh P Thomas, Peter R Spackman, Dylan Jayatilaka, et al.
Iucrj|September 22, 2017
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systemsCampbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, et al.
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