Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …

We present the theoretical and technical foundations of the Amsterdam Density Functional
(ADF) program with a survey of the characteristics of the code (numerical integration, density …

We present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …

Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

The direct (recomputation of two‐electron integrals) implementation of the gauge‐including
atomic orbital (GIAO) and the CSGT (continuous set of gauge transformations) methods for …

We report the use of solution and solid-state 31P Nuclear Magnetic Resonance (NMR)
spectroscopy combined with Density Functional Theory calculations to benchmark the …

The electronic nature of the interaction of NHCs with metal centres is of interest when
exploring their properties, how these properties influence those of metal complexes, and …

A method for calculating the various components of the magnetically induced current-density
tensor using gauge-including atomic orbitals is described. The method is formulated in the …

We present a new relativistic formulation for the calculation of nuclear magnetic resonance
(NMR) shielding tensors. The formulation makes use of gauge-including atomic orbitals and …