Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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NMR spectroscopy in environmental chemistry: 1H and 13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two‐dimensional NMR techniques and ab initio MO and DFT/GIAO calculations

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Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

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Deprotonation of Amides and Polyfunctional Imides Probed by Heteronuclear NMR and Quantum Chemical Calculations

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(Phosphanyloxazoline)palladium Complexes, Part I: (?3-1,3-Dialkylallyl)(phosphanyloxazoline)palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Quantum-Chemical Calculations

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Investigation by 1h and 13c nmr, uv spectroscopy and ab-initio calculations.

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Experimental Gas Phase 1H NMR Spectra and Basis Set Dependence of ab initio GIAOMO Calculations of 1H and 13C NMR Absolute Shieldings and Chemical Shifts of Small Hydrocarbons

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Density functional theory/giao/csgt studies of the 13c nmr chemical shifts in 1-chlorosilatrane (1999).

Conformational analysis of the biphenyl moiety of dimer liquid crystals in the solid state by high‐resolution solid‐state 13C NMR and ab initio GIAO‐CHF calculations

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