Theoretical and Computational Research in the 21st Century

This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives.

The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Huckel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions. "

Aceasta carte se concentreaza in principal pe evolutiile recente ale tuturor tipurilor de conceptii teoretice, matematice si de calcul, precum si pe modelarea si simularea temelor specifice de cercetare care acopera toate disciplinele stiintifice si tehnice, de la chimie, fizica si inginerie la biologie si medicina. Cartea contine recenzii si cercetari in timp util care acopera aspecte fundamentale si aplicate ale cercetarii in toate disciplinele stiintelor naturii, inclusiv reprezentarile lor istorice si perspectivele filozofice. la regiunile de moliciune si duritate ale moleculelor precum porfirine.