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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications
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10.1063/1.4811113
/content/aip/journal/jcp/138/23/10.1063/1.4811113
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4811113

Figures

Image of FIG. 1.
FIG. 1.

Scheme and atom numbering of diazines: (a) pyrimidine; (b) pyrazine; and (c) pyridazine.

Image of FIG. 2.
FIG. 2.

Solvent shift on NMR chemical shifts for pyrimidine heavy atoms.

Image of FIG. 3.
FIG. 3.

Solvent shift on NMR chemical shifts for pyrimidine hydrogen atoms.

Image of FIG. 4.
FIG. 4.

Uracil-water complex optimized geometry.

Tables

Generic image for table
Table I.

Absolute chemical shifts (ppm) of pyrazine in vacuo and solvent shifts (ppm) as obtained with different solvent representations. For the cluster approaches, two explicit water molecules are included at the QM, classical MM, and FQ levels of theory, respectively, possibly including the PCM embedding (/PCM). The RMS and Max errors are reported with respect to QM/PCM.

Generic image for table
Table II.

Absolute chemical shifts (ppm) of pyridazine in vacuo and solvent shifts (ppm) as obtained with different solvent representations. For the cluster approaches, two explicit water molecules are included at the QM, classical MM, and FQ levels of theory, respectively, possibly including the PCM embedding (/PCM). The RMS and Max errors are reported with respect to QM/PCM.

Generic image for table
Table III.

Calculated and experimental nitrogen NMR chemical shifts from cyclohexane to water. Experimental data are taken from Ref. .

Generic image for table
Table IV.

Absolute chemical shifts (ppm) of pyrimidine in water as obtained with a cluster approach and as an average over an MD simulation.

Generic image for table
Table V.

Isotropic hyperfine coupling constants (MHz) of the uracil radical anion in vacuo and solvent shifts as obtained with different solvent representations. For the cluster approaches, four explicit water molecules are included at the QM, classical MM, and FQ levels of theory, respectively, possibly including the PCM embedding (/PCM). The RMS and Max errors are reported with respect to QM/PCM. The isotropic − 2 values are also reported for each model (× 10).

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/content/aip/journal/jcp/138/23/10.1063/1.4811113
2013-06-20
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4811113
10.1063/1.4811113
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