List of works - Jürgen Gräfenstein

A computational study of the enantioselective addition of n-BuLi to benzaldehyde in the presence of a chiral lithium N,P amide

scientific article published on 29 February 2012

Analysis of long-range NMR spin-spin coupling in polyenes and the pi-mechanism

scientific article published in February 2005

Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins

article published in 2004

Analysis of the NMR through-space coupling mechanism between 19F atoms

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

scientific article published on 01 December 2007

Carbon's Three-Center, Four-Electron Tetrel Bond, Treated Experimentally

scientific article published on 07 December 2018

Counterion influence on the N-I-N halogen bond.

scientific article

Decomposition of nuclear magnetic resonance spin–spin coupling constants into active and passive orbital contributions

scientific article published on 01 June 2004

Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory

scientific article published on 01 December 2019

Efficient density-functional theory integrations by locally augmented radial grids

scientific article published in October 2007

Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule

scientific article published on 01 March 2005

Halogen Bond Asymmetry in Solution

scientific article published on 04 October 2018

Halogen Bonding: A Powerful Tool for Modulation of Peptide Conformation.

scientific article published on 5 June 2017

Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei

scientific article published on 12 August 2016

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic effects

scientific article published on 01 December 2004

Photochemically Induced Aryl Azide Rearrangement: Solution NMR Spectroscopic Identification of the Rearrangement Product

scientific article published on 9 January 2017

Substituent Effects on the [N-I-N](+) Halogen Bond

scientific article

Symmetric halogen bonding is preferred in solution

scientific article published on 16 March 2012

Symmetry of [N-X-N]+ halogen bonds in solution

scientific article published on 19 October 2011

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

scientific article published on 01 October 2004

The 15N NMR chemical shift in the characterization of weak halogen bonding in solution

scientific article published on 01 October 2017

The Structure of the "Vibration Hole" around an Isotopic Substitution-Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts

scientific article published on 24 June 2020

The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation limits

scientific article published on 01 January 2004

Unusual long-range spin-spin coupling in fluorinated polyenes: a mechanistic analysis

scientific article published on 01 November 2007

List of works by Jürgen Gräfenstein