Molecular electronics can be developed if we are able to program a random arrangement of
molecules or a field-programmable molecular random array. The ansatz that small …

High‐level ab initio calculations of carbon–carbon coupling constants were carried out in
tetrahedrane, prismane and cubane using the SOPPA (Second‐Order Polarization …

A comprehensive theoretical study of nine classical caged polycycloalkanes (tetrahedrane,
prismane, homoprismane, quadricyclane, cubane, pentaprismane, hexaprismane …

Nine density functional procedures, differing in their combinations of exchange and
correlation functionals and basis sets, were tested for accuracy in computing bond …

Ab initio as well as density functional computations have been carried out to test their ability
to reproduce experimental equilibrium constants. Three kinds of equilibriums in the gaseous …

We apply a quite simple approximation to compute enthalpies of formation of some aromatic
nitro compounds. The approach lies within the realm of QSPR theory and basic molecular …

METHAN UND DERIVATE (ALIPHATISCHE GESÄTTIGTE KOHLENWASSERSTOFFE);
ALKINE (ORGANISCHE CHEMIE); ASYMMETRISCHE CHEMISCHE SYNTHESE+ …