(Q51928074)

17 April 2018

title

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding. (English)

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author

Christoph R. Jacob

series ordinal

1

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Lucas Visscher

series ordinal

2

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language of work or name

English

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publication date

1 November 2006

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Journal of Chemical Physics

published in

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volume

125

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issue

19

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page(s)

194104

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Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

cites work

1 reference

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

21 January 2018

1 reference

Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on n → π* Absorption Spectra and N Nuclear Shieldings of Diazines in Solution

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

21 January 2018

1 reference

Density-functional theory in strong magnetic fields

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

21 January 2018

1 reference

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.

21 January 2018

1 reference

The Induced Magnetic Field in Cyclic Molecules

21 January 2018

1 reference

Different models for the calculation of solvent effects on 17O nuclear magnetic shielding

21 January 2018

1 reference

The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization

21 January 2018

1 reference

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2370947

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17 April 2018

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17 April 2018