Volume 48; Issue S1

Magnetic Resonance in Chemistry

Volume 48; Issue S1

1

A theoretical NMR study of ortho and para-substituted benzenes compared with silabenzenes, pyridines and phosphabenzenes

Ibon Alkorta, José Elguero

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 137 KB

english, 2010

2

A comparison of experimental and DFT calculations of 195Pt NMR shielding trends for [PtXnY6−n]2− (X, Y = Cl, Br, F and I) anions

Marga R. Burger, J. Kramer, H. Chermette, Klaus R. Koch

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 378 KB

english, 2010

3

Trivinylphosphine and trivinylphosphine chalcogenides: stereochemical trends of 31P1H spin–spin coupling constants

Sergey V. Fedorov, Leonid B. Krivdin, Yury Yu. Rusakov, Nataliya A. Chernysheva, Valentina L. Mikhailenko

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 331 KB

english, 2010

4

NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

Douglas R. Banyai, Tatiana Murakhtina, Daniel Sebastiani

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 139 KB

english, 2010

5

Density-functional computation of 93Nb NMR chemical shifts

Michael Bühl, Bernd Wrackmeyer

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 272 KB

english, 2010

6

A computational investigation of J couplings involving 27Al, 17O, and 31P

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 305 KB

english, 2010

7

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I

Salvador Moncho, Jochen Autschbach

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 462 KB

english, 2010

8

New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions

Christian Bonhomme, Christel Gervais, Cristina Coelho, Frédérique Pourpoint, Thierry Azaïs, Laure Bonhomme-Coury, Florence Babonneau, Guy Jacob, Maude Ferrari, Daniel Canet, Jonathan R. Yates, Chris J

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 617 KB

english, 2010

9

Computation and NMR crystallography of terbutaline sulfate

Robin K. Harris, Paul Hodgkinson, Vadim Zorin, Jean-Nicolas Dumez, Bénédicte Elena-Herrmann, Lyndon Emsley, Elodie Salager, Robin S. Stein

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 516 KB

english, 2010

10

An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

Vincenzo Barone, Paola Cimino, Alfonso Pedone

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 407 KB

english, 2010

11

Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

Darren H. Brouwer, Igor L. Moudrakovski, Richard J. Darton, Russell E. Morris

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 555 KB

english, 2010

12

Prediction of NMR J-coupling in solids with the planewave pseudopotential approach

Jonathan R. Yates

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 339 KB

english, 2010

13

Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn–Sham hybrid density functional and configuration interaction methods: a comparative study

Saba M. Mattar, Jeremy Durelle

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 241 KB

english, 2010

14

First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids

Eugene S. Kadantsev, Tom Ziegler

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 220 KB

english, 2010

15

Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

Federico Rastrelli, Alessandro Bagno

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 339 KB

english, 2010

16

First-principles calculations of NMR parameters for phosphate materials

Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Lionel Montagne, Francesco Mauri, Laurent Delevoye

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 238 KB

english, 2010

17

Difference between 2JC2H3 and 2JC3H2 spin–spin couplings in heterocyclic five- and six-membered rings as a probe for studying σ-ring currents: a quantum chemical analysis

Rubén H. Contreras, Francisco P. dos Santos, Lucas C. Ducati, Cláudio F. Tormena

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 214 KB

english, 2010

18

MRC Special Edition on Quantum-Chemical Computations of Magnetic Resonance Parameters

Sharon Ashbook, Michael Bühl

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 30 KB

english, 2010

19

Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

Anne Soleilhavoup, Jean-Marc Delaye, Frédéric Angeli, Daniel Caurant, Thibault Charpentier

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 593 KB

english, 2010

20

Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates

J. Cuny, J.R. Yates, R. Gautier, E. Furet, E. Le Fur, L. Le Pollès

Journal:

Magnetic Resonance in Chemistry

Year:

2010

Language:

english

File:

PDF, 200 KB

english, 2010

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