|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM199213925 |
| 003 |
DE-627 |
| 005 |
20231223214208.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2010 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/mrc.2635
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0664.xml
|
| 035 |
|
|
|a (DE-627)NLM199213925
|
| 035 |
|
|
|a (NLM)20589728
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Bonhomme, Christian
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a New perspectives in the PAW/GIPAW approach
|b J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions
|
| 264 |
|
1 |
|c 2010
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 22.03.2011
|
| 500 |
|
|
|a Date Revised 24.11.2010
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a Copyright © 2010 John Wiley & Sons, Ltd.
|
| 520 |
|
|
|a In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of (14)N and (35)Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
7 |
|a Calcium Phosphates
|2 NLM
|
| 650 |
|
7 |
|a Organic Chemicals
|2 NLM
|
| 650 |
|
7 |
|a Silicon Compounds
|2 NLM
|
| 700 |
1 |
|
|a Gervais, Christel
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Coelho, Cristina
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Pourpoint, Frédérique
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Azaïs, Thierry
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Bonhomme-Coury, Laure
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Babonneau, Florence
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Jacob, Guy
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Ferrari, Maude
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Canet, Daniel
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Yates, Jonathan R
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Pickard, Chris J
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Joyce, Siân A
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Mauri, Francesco
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Massiot, Dominique
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 48 Suppl 1(2010) vom: 01. Dez., Seite S86-102
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:48 Suppl 1
|g year:2010
|g day:01
|g month:12
|g pages:S86-102
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/mrc.2635
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 48 Suppl 1
|j 2010
|b 01
|c 12
|h S86-102
|