Bøger i Mathematical and Computational Chemistry serien

Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D.

Covers topics in quantum similarity approaches and electron density shape analysis methods. This work provides a theoretical understanding of molecular similarity. It also covers quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological effects of molecules in the context of quantum QSAR (QQSAR).

This text presents the developments that are giving new importance to reduced density matrices. The volume stresses not only their applications, but also the relevance of many-electron densities.

The book offers new concepts and ideas that broaden reader's perception of modern science. Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas.

The book offers new concepts and ideas that broaden reader's perception of modern science. Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas.

Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem- istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara- tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin- ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex- tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe- cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.