Volume 42; Issue S1

Magnetic Resonance in Chemistry

Volume 42; Issue S1

1

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products

Paola Cimino, Luigi Gomez-Paloma, Dario Duca, Raffaele Riccio, Giuseppe Bifulco

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 177 KB

english, 2004

2

Bonding and 33S NMR chemical shielding in the thiophosphoryl group

Donald B. Chesnut, Louis D. Quin, Pamela J. Seaton

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 122 KB

english, 2004

3

Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants

Alessandro Bagno, Marcella Bonchio

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

4

Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations

Magdalena Pecul, Kenneth Ruud

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 213 KB

english, 2004

5

Non-empirical calculations of NMR indirect carbon–carbon coupling constants. Part 9—Bicyclobutane-containing polycycloalkanes

Leonid B. Krivdin

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

6

Calculated magnetic properties for the characterization of zeolite active sites

Annick Goursot, Dorothée Berthomieu

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

7

Modeling solid-state effects on NMR chemical shifts using electrostatic models

Nicolas Di Fiori, Anita M. Orendt, M. C. Caputo, M. B. Ferraro, J. C. Facelli

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 156 KB

english, 2004

8

Calculation of 19F and 27Al NMR parameters for rosenbergite, AlF[F0.5(H2O)0.5]4·H2O, a possible model for Al hydroxyfluorides in solution

J. A. Tossell, Yun Liu

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 180 KB

english, 2004

9

Density functional theory as a tool for the structure determination of radiation-induced bioradicals

F. De Proft, E. Pauwels, P. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 454 KB

english, 2004

10

Current density, chemical shifts and aromaticity

P. W. Fowler, E. Steiner, R. W. A. Havenith, L. W. Jenneskens

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 695 KB

english, 2004

11

NMR quantum computing: applying theoretical methods to designing enhanced systems

Robert C. Mawhinney, Georg Schreckenbach

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 187 KB

english, 2004

12

Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

Caterina Benzi, Orlando Crescenzi, Michele Pavone, Vincenzo Barone

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 257 KB

english, 2004

13

Theoretical investigation of the conformational behaviour of N-phenylbenzohydroxamic acid in solution

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 202 KB

english, 2004

14

NMR properties of platinumthallium bonded complexes: analysis of relativistic density functional theory results

Boris Le Guennic, Kazuko Matsumoto, Jochen Autschbach

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 1.23 MB

english, 2004

15

13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene

Thomas Heine, Knut Vietze, Gotthard Seifert

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 161 KB

english, 2004

16

Systematic strategy for decoding the NMR spin–spin coupling mechanism: the J-OC-PSP method

Jürgen Gräfenstein, Dieter Cremer

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 388 KB

english, 2004

17

A relativistic DFT study of one-bond fluorine-X indirect spin–spin coupling tensors

Kirk W. Feindel, Roderick E. Wasylishen

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 188 KB

english, 2004

18

Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 232 KB

english, 2004

19

The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

Ola B. Lutnæs, Torgeir A. Ruden, Trygve Helgaker

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 164 KB

english, 2004

20

Guest Editor's Foreword

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 29 KB

english, 2004

21

Influence of σ-hyperconjugative interactions on 13C substituent chemical shifts: experimental and theoretical study in 1-X,3-CH3-bicyclo[1.1.1]pentanes

Rubén H. Contreras, Angel L. Esteban, Ernesto Díez, Ernest W. Della, Ian J. Lochert

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 115 KB

english, 2004

22

Editorial

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 28 KB

english, 2004