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Chemical Communications, ISSN 1359-7345, 5/2016, Volume 52, Issue 45, pp. 7186 - 724
.... Such calculations often play an important role in the emerging field of "NMR crystallography", where NMR spectroscopy is combined with techniques such as diffraction, to aid structure determination... 
CRYSTAL-STRUCTURE PREDICTION | RESONANCE | J COUPLINGS | STRUCTURAL DISORDER | SMALL ORGANIC-MOLECULES | POWDER CRYSTALLOGRAPHY | CHEMICAL-SHIFT | PARAMETERS | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | MAS NMR | Models, Molecular | Crystallography, X-Ray | Quantum Theory | Temperature | Magnetic Resonance Spectroscopy - methods | Molecular Conformation
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2017, Volume 139, Issue 7, pp. 2573 - 2576
We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography... 
SOLID-STATE NMR | CRYSTAL-STRUCTURE PREDICTION | SPECTROSCOPY | CHEMICAL-SHIFTS | QUANTUM | POWDER CRYSTALLOGRAPHY | COMPUTATION | POLYMORPHS | H-1 | CHEMISTRY, MULTIDISCIPLINARY | Molecular simulation | Benzoic acid | Density functionals | Usage | Chemical properties | Crystallography
Journal Article
Chemical Communications: Chem Comm, ISSN 1359-7345, 05/2016, Volume 52, Issue 45, pp. 7186 - 7204
.... Such calculations often play an important role in the emerging field of "NMR crystallography", where NMR spectroscopy is combined with techniques such as diffraction, to aid structure determination... 
State of the art | Diffraction | Dynamics | Mathematical analysis | Nuclear magnetic resonance | NMR spectroscopy | Crystallography | Optimization
Journal Article
by Johansson, Linda C and Arnlund, David and White, Thomas A and Katona, Gergely and DePonte, Daniel P and Weierstall, Uwe and Doak, R Bruce and Shoeman, Robert L and Lomb, Lukas and Malmerberg, Erik and Davidsson, Jan and Nass, Karol and Liang, Mengning and Andreasson, Jakob and Aquila, Andrew and Bajt, Saša and Barthelmess, Miriam and Barty, Anton and Bogan, Michael J and Bostedt, Christoph and Bozek, John D and Caleman, Carl and Coffee, Ryan and Coppola, Nicola and Ekeberg, Tomas and Epp, Sascha W and Erk, Benjamin and Fleckenstein, Holger and Foucar, Lutz and Graafsma, Heinz and Gumprecht, Lars and Hajdu, Janos and Hampton, Christina Y and Hartmann, Robert and Hartmann, Andreas and Hauser, Günter and Hirsemann, Helmut and Holl, Peter and Hunter, Mark S and Kassemeyer, Stephan and Kimmel, Nils and Kirian, Richard A and Maia, Filipe R N C and Marchesini, Stefano and Martin, Andrew V and Reich, Christian and Rolles, Daniel and Rudek, Benedikt and Rudenko, Artem and Schlichting, Ilme and Schulz, Joachim and Seibert, M Marvin and Sierra, Raymond G and Soltau, Heike and Starodub, Dmitri and Stellato, Francesco and Stern, Stephan and Strüder, Lothar and Timneanu, Nicusor and Ullrich, Joachim and Wahlgren, Weixiao Y and Wang, Xiaoyu and Weidenspointner, Georg and Wunderer, Cornelia and Fromme, Petra and Chapman, Henry N and Spence, John C H and Neutze, Richard and Institutionen för kemi och molekylärbiologi and Naturvetenskapliga fakulteten and Faculty of Sciences and Göteborgs universitet and Gothenburg University and Department of Chemistry and Molecular Biology
Nature methods, ISSN 1548-7105, 2012, Volume 9, Issue 3, pp. 263 - 265
Journal Article
CrystEngComm, ISSN 1466-8033, 2016, Volume 18, Issue 35, pp. 6700 - 6707
.... The limits of NMR crystallography calculations using density functional theory are tested by investigating how geometry optimisation conditions affect... 
PSEUDOPOTENTIALS | ORGANIC-SOLIDS | SOLID-STATE NMR | SPECTROSCOPY | RESOLUTION | DISORDER | CRYSTAL STRUCTURE | CRYSTALLOGRAPHY | PARAMETERS | DENSITY-FUNCTIONAL THEORY | C-13 NMR | CHEMISTRY, MULTIDISCIPLINARY | Mathematical analysis | Disorders | Density functional theory | Constants | Nuclear magnetic resonance | Crystallography | Optimization | Hydrates
Journal Article
Acta Crystallographica Section C, ISSN 2053-2296, 03/2017, Volume 73, Issue 3, pp. 191 - 201
Journal Article
Proceedings of the National Academy of Sciences, ISSN 0027-8424, 01/2014, Volume 111, Issue 4, pp. E445 - E454
Journal Article