The cyclodextrin (CD)-based supramolecular nanomedicines have attracted growing
interest because of their superior characteristics, including desirable biocompatibility, low …

Before we start, we need a working definition for MOPAC. The following description has
been used many times to describe MOPAC: MOPAC is a general-purpose, semiempirical …

A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been
developed for the study of reactions in condensed phases. For the quantum mechanical …

An examination of quantum chemical and corrosion inhibition studies were made to see if
any clear links exist between the two. The results of quantum chemical calculations and …

Using a recently developed procedure for optimizing parameters for semiempirical methods,
1 PM3 has been extended to a total of 28 elements. Average ΔHf errors for the newly …

Structurally diverse pi-cyclopentadienyl complexes of the main group elements Universität
Bielefeld Universität Bielefeld Click a name to choose. Click to show more. PUB - Publikationen …

Most organic reactions either are one-bond processes, involving the making and/or breaking
of one bond, or take place in distinct steps, each of one-bond type. It is shown that …

The NDDO semiempirical methods MNDO, AM1, and PM3 have been extended to all the
remaining non-radioactive elements of the main group, excluding the noble gases. Most of …

The MINDO/3 method1 suffers from well-known problems' and, in the case of compounds
containing heteroatoms and its use for third period elements (Si. P, S, Cl), is further restricted …

The MNDO parameters for sulfur have been reoptimized. Calculations for a number of sulfur
compounds indicate a very significant improvement. Inclusion of d AOs failed to correct the …