The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

Transient absorption and coherent two-dimensional spectroscopy are widely established
methods for the investigation of ultrafast dynamics in quantum systems. Conventionally, they …

Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

The subject of this book—intermolecular interactions—is as important in physics as in
chemistry and molecular biology. Intermolecular interactions are responsible for the …

A proposal for extrapolation of correlated electronic structure calculations based on
correlation-consistent polarized double-and triple-zeta basis sets is evaluated. Optimum …

The diverse barrier height database DBH24 is updated by using W4 and W3. 2 data (Karton,
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …

More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …

We combine the diffuse basis functions from the 6-31+ G basis set of Pople and co-workers
with the correlation-consistent basis sets of Dunning and co-workers. In both wave function …

We propose an approach to the electronic structure problem based on noninteracting
electron pairs that has similar computational cost to conventional methods based on …

A review of the Gaussian‐n (Gn) methods for accurate calculations of molecular energies is
presented. The review includes an overview of the test sets that have been developed for …