As early as 2001, the need for the 'functional motif theory'was pointed out, to assist the
rational design of functional materials. The properties of materials are determined by their …

The X-ray constrained wavefunction (XCW) procedure for obtaining an experimentally
reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center …

There is currently no combination of quantum hardware and algorithms that can provide an
advantage over conventional calculations of molecules or materials. However, if or when …

The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …

When calculating derivatives of structure factors, there is one particular term (the derivatives
of the atomic form factors) that will always be zero in the case of tabulated spherical atomic …

In X-ray constrained wavefunction (XCW) fitting, external information, such as electron
correlation and polarization, is included into a single-determinantal isolated-molecule …

The QM/ELMO (quantum mechanics/extremely localized molecular orbital) method is a
recently developed embedding technique in which the most important region of the system …

The x-ray restrained wave function (XRW) method is a quantum crystallographic technique
to extract wave functions compatible with experimental x-ray diffraction data. The approach …

In this work, the effect of mixing different amounts of Hartree–Fock (HF) exchange with
hybrid density functionals applied to the Hirshfeld atom refinement (HAR) of urea and oxalic …

Quantum chemistry offers a large variety of methods to treat excited states. Many of them are
based on a multireference wave function ansatz and are therefore characterized by an …