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Ochsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method. Angewandte Chemie International Edition, 43 (34). 4485-4489 doi:10.1002/anie.200460336

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method
JournalAngewandte Chemie International Edition
AuthorsOchsenfeld, ChristianAuthor
Kussmann, JörgAuthor
Koziol, FelixAuthor
Year2004 (August 27)Volume43
Issue34
PublisherWiley
DOIdoi:10.1002/anie.200460336Search in ResearchGate
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Mindat Ref. ID8570503Long-form Identifiermindat:1:5:8570503:6
GUID0
Full ReferenceOchsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method. Angewandte Chemie International Edition, 43 (34). 4485-4489 doi:10.1002/anie.200460336
Plain TextOchsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method. Angewandte Chemie International Edition, 43 (34). 4485-4489 doi:10.1002/anie.200460336
In(2004, August) Angewandte Chemie International Edition Vol. 43 (34) Wiley

See Also

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Ochsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method. Angewandte Chemie, 116 (34). 4585-4589 doi:10.1002/ange.200460336
Ochsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Cover Picture: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. Int. Ed. 34/2004). Angewandte Chemie International Edition, 43 (34). 4379 doi:10.1002/anie.200490114
Ochsenfeld, Christian, Kussmann, Jörg, Koziol, Felix (2004) Titelbild: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. 34/2004). Angewandte Chemie, 116 (34). 4479 doi:10.1002/ange.200490113
Zienau, Jan, Kussmann, Jörg, Koziol, Felix, Ochsenfeld, Christian (2007) Molecular recognition in molecular tweezers systems: quantum-chemical calculation of NMR chemical shifts. Physical Chemistry Chemical Physics, 9 (32). 4552pp. doi:10.1039/b706045a
Beer, Matthias, Kussmann, Jörg, Ochsenfeld, Christian (2011) Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method. The Journal of Chemical Physics, 134 (7). 74102pp. doi:10.1063/1.3526315
Schweizer, Sabine, Kussmann, Jörg, Doser, Bernd, Ochsenfeld, Christian (2008) Linear-scaling Cholesky decomposition. Journal of Computational Chemistry, 29 (6). 1004-1010 doi:10.1002/jcc.20862
Zienau, Jan, Kussmann, Jörg, Ochsenfeld, Christian (2010) Quantum-chemical simulation of solid-state NMR spectra: the example of a molecular tweezer host–guest complex. Molecular Physics, 108. 333-342 doi:10.1080/00268970903476647
Kussmann, Jörg, Ochsenfeld, Christian (2013) Pre-selective screening for matrix elements in linear-scaling exact exchange calculations. The Journal of Chemical Physics, 138 (13). 134114pp. doi:10.1063/1.4796441
Kussmann, Jörg, Ochsenfeld, Christian (2007) Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory. The Journal of Chemical Physics, 127 (5). 54103pp. doi:10.1063/1.2749509
Beuerle, Matthias, Kussmann, Jörg, Ochsenfeld, Christian (2017) Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. The Journal of Chemical Physics, 146 (14). 144108pp. doi:10.1063/1.4978476
Brown, Steven P., Schaller, Torsten, Seelbach, Uta P., Koziol, Felix, Ochsenfeld, Christian, Klärner, Frank-Gerrit, Spiess, Hans Wolfgang (2001) Structure and Dynamics of the Host-Guest Complex of a Molecular Tweezer: Coupling Synthesis, Solid-State NMR, and Quantum-Chemical Calculations. Angewandte Chemie International Edition, 40 (4). 717-720 doi:10.1002/1521-3773(20010216)40:4<717::aid-anie7170>3.0.co;2-x
 
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