Topiol sid moskowitz jules w (3 Ergebnisse)

Paperback. Zustand: New. Print on Demand. This book reports on the implementation of the Gaussian 78 programs for ab-initio quantum mechanical calculations of molecular electronic structure on the New York University VAX/11-780 minicomputer. The author shares the results of a theoretical investigation of a model for drug receptor complexes, and explains the use of this system of programs for the study of molecular complexes that serve as models of drug receptor interactions. Insights gleaned from the investigation of these models can be extrapolated to similar systems, providing significant information about the nature and mechanisms of biological and pharmacological interactions. This book is a reproduction of an important historical work, digitally reconstructed using state-of-the-art technology to preserve the original format. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in the book. print-on-demand item.…

Zustand: New.

Paperback. Zustand: New. Print on Demand. This book presents the Coreless Hartree-Fock Effective Potential method (CHEEP) and outlines its application to atoms belonging to the first three rows of the periodic table (specifically elements Be through Zn). The CHEEP method is a way of replacing core orbitals, significantly simplifying calculations without compromising their quality. The potentials presented in this book were created by the author as functional analytic fits and were tested for use with various Gaussian basis sets. These findings are also included in this book. The CHEEP approach has a long history and builds on the work of Phillips, Kleinman, Bonifacic, and Huzinaga, with the latter represented in this book by their equation (16). This book represents a valuable resource for those engaged in quantum chemistry, providing a detailed look at the theoretical underpinnings and practical applications of the CHEEP method. This book is a reproduction of an important historical work, digitally reconstructed using state-of-the-art technology to preserve the original format. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in the book. print-on-demand item.…