Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

Magnetic Resonance in Chemistry ◽

10.1002/1097-458x(200012)38:12<987::aid-mrc767>3.0.co;2-1 ◽

2000 ◽

Vol 38 (12) ◽

pp. 987-993 ◽

Author(s):

Jussi Eloranta ◽

Jiwei Hu ◽

Reijo Suontamo ◽

Erkki Kolehmainen ◽

Juha Knuutinen

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Ab Initio Study ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction ◽

Diphenyl Ethers

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An ab initio study of the effect on the 29Si NMR chemical shift of dihydroxysilane of geometry changes expected on approach to a surface

Chemical Physics Letters ◽

10.1016/0009-2614(95)01290-7 ◽

1996 ◽

Vol 248 (3-4) ◽

pp. 173-178 ◽

Author(s):

N.J. Clayden ◽

E.A. Moore ◽

W.L. Selina ◽

D.R. Roberts

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

29Si Nmr ◽

Ab Initio Study ◽

Nmr Chemical Shift

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Faculty Opinions recommendation of Reliable resonance assignments of selected residues of proteins with known structure based on empirical NMR chemical shift prediction.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.725424250.793505650 ◽

2015 ◽

Author(s):

H Jane Dyson ◽

Bryn Fenwick

Keyword(s):

Chemical Shift ◽

Resonance Assignments ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction

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Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

10.1063/1.3108368 ◽

2009 ◽

Author(s):

Satoshi Yokojima ◽

Qi Gao ◽

Shinichiro Nakamura ◽

Dong-Qing Wei ◽

Xi-Jun Wang

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbitals ◽

Nmr Chemical Shift ◽

Chemical Shift Calculations

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How Does the 31P NMR Chemical Shift Change with Phosphorus Bond Length? an Ab Initio NMR Study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509908546329 ◽

1999 ◽

Vol 144 (1) ◽

pp. 653-654 ◽

Author(s):

Alk Dransfeld ◽

D. B. Chesnut

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Bond Length ◽

31P Nmr ◽

Chemical Shift Change ◽

Nmr Chemical Shift ◽

Nmr Study ◽

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NMR Chemical-Shift Anomaly and Bonding in Piano-Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT Study

Chemistry - A European Journal ◽

10.1002/chem.19960020317 ◽

1996 ◽

Vol 2 (3) ◽

pp. 348-358 ◽

Author(s):

Martin Kaupp

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Dft Study ◽

Nmr Chemical Shift

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Chemical shift anisotropies in silicon containing three-membered rings. An ab initio study

Chemical Physics Letters ◽

10.1016/0009-2614(95)00604-3 ◽

1995 ◽

Vol 241 (4) ◽

pp. 393-398 ◽

Author(s):

Gábor Magyarfalvi ◽

Peter Pulay

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Ab Initio Study

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NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

BMC Bioinformatics ◽

10.1186/1471-2105-14-98 ◽

2013 ◽

Vol 14 (1) ◽

pp. 98 ◽

Author(s):

Anna Dehof ◽

Simon Loew ◽

Hans-Peter Lenhof ◽

Andreas Hildebrandt

Keyword(s):

Chemical Shift ◽

Hybrid Model ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction ◽

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Ab initio/GIAO-MP2-calculated structures and 11B-13C NMR chemical shift relationship in hypercoordinate onium-carbonium dications and isoelectronic onium-boronium cations

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.142294599 ◽

2002 ◽

Vol 99 (15) ◽

pp. 9635-9638 ◽

Author(s):

G. Rasul ◽

G. K. S. Prakash ◽

G. A. Olah

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

13C Nmr ◽

Nmr Chemical Shift

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Validation of Structural Proposals by Substructure Analysis and13C NMR Chemical Shift Prediction

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci010294n ◽

2002 ◽

Vol 42 (2) ◽

pp. 241-248 ◽

Author(s):

Jens Meiler ◽

Erdogan Sanli ◽

Jochen Junker ◽

Reinhard Meusinger ◽

Thomas Lindel ◽

...

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction ◽

Substructure Analysis

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CAST/CNMR: highly accurate 13C NMR chemical shift prediction system considering stereochemistry

Tetrahedron ◽

10.1016/s0040-4020(03)00662-8 ◽

2003 ◽

Vol 59 (25) ◽

pp. 4539-4547 ◽

Author(s):

Hiroko Satoh ◽

Hiroyuki Koshino ◽

Jun Uzawa ◽

Tadashi Nakata

Keyword(s):

Chemical Shift ◽

13C Nmr ◽

Prediction System ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction

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