Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

In this Letter, we show that with the use of matrix notation to express the time-independent
Schroedinger equation, it is possible to model perturbed electronic wavefunctions. Such a …

Quantum mechanical double perturbation theory offers a route to access a large variety of
important chemical and physical molecular properties. The properties that are considered …

We report the results of ab initio density functional theory calculations of the NMR chemical
shift of liquid water and hexagonal ice. Depending on the structural model used, the …

Conventional nuclear magnetic resonance spectroscopy is unable to distinguish between
the two mirror-image forms (enantiomers) of a chiral molecule. This is because the NMR …

Experimentally and theoretically (ab initio) determined CC spin− spin coupling tensors and
1H and 13C nuclear shielding tensors are reported for ethane (13C2H6), ethene (13C2H4) …

We present a new implementation of a recent open‐ended response theory formulation for
time‐and perturbation‐dependent basis sets (Thorvaldsen et al., J. Chem. Phys. 2008, 129 …

Previous work has suggested that the chirality of the amino acids could be established in the
magnetic field of a nascent neutron star from a core-collapse supernova or massive …

The quantitative calculation of the magnetizability tensor of fluorine-containing molecules
has been a longstanding challenge for quantum chemistry. We report a benchmark study on …