(Q30665031)

26 June 2017

title

Medium effects on 51V NMR chemical shifts: a density functional study (English)

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26 June 2017

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2

Parrinello M

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26 June 2017

Bühl M

1

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26 June 2017

language of work or name

English

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publication date

1 October 2001

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Chemistry—A European Journal

26 June 2017

published in

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26 June 2017

volume

7

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26 June 2017

issue

20

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26 June 2017

page(s)

4487-4494

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Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations.

26 June 2017

cites work

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Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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

21 January 2018

1 reference

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Protonation Equilibria of Mononuclear Vanadate: Thermodynamic Evidence for the Expansion of the Coordination Number in VO(2)(+).

21 January 2018

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The nature of the hydrated excess proton in water

21 January 2018

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The chemistry of peroxovanadium species in aqueous solutions. Structure and reactivity of a neutral diperoxovanadium complex as provided by 51V-NMR data, ab initio calculations and kinetic results

21 January 2018

1 reference

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Vanadium Peroxide Complexes

21 January 2018

1 reference

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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

21 January 2018

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An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

21 January 2018

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Computational transition metal chemistry

21 January 2018

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First-principles molecular dynamics simulations of models for the myoglobin active center

21 January 2018

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Three- and four-center trans effects in triply bonded ditungsten complexes: an ab initio molecular dynamics study of compounds with stoichiometry W2Cl4(NHEt)2(PMe3)2

21 January 2018

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Efficient pseudopotentials for plane-wave calculations

21 January 2018

1 reference

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Erratum: Voltage-dependent scanning-tunneling microscopy of a crystal surface: Graphite

21 January 2018

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103Rh Chemical Shifts in Complexes Bearing Chelating Bidentate Phosphine Ligands

21 January 2018

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21 January 2018

1 reference

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Synthesis, Structure, and Biological Activity of a New Insulinomimetic Peroxovanadium Compound: Bisperoxovanadium Imidazole Monoanion

21 January 2018

1 reference

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10.1002/1521-3765(20011015)7:20<4487::AID-CHEM4487>3.0.CO;2-G

21 January 2018

Identifiers

DOI

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26 June 2017

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