Listing 1 - 4 of 4 |
Sort by
|
Choose an application
Quantum theory --- Molecular structure. --- Solid state physics. --- Quantum mechanics. Quantumfield theory --- Solid state physics --- Chemical structure --- Acqui 2006
Choose an application
Quantum mechanics. Quantumfield theory --- Solid state physics --- Chemical structure
Choose an application
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities – to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology. .
Chemistry, Physical and theoretical. --- Mathematical physics. --- Chemistry --- Chemometrics. --- Mathematics. --- Statistics. --- Theoretical Chemistry. --- Theoretical, Mathematical and Computational Physics. --- Computational Chemistry. --- Mathematical Applications in Chemistry. --- Applications of Mathematics. --- Statistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences. --- Data processing.
Choose an application
Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
Crystallography. --- Quantum chemistry. --- Cristallographie. --- Chimie quantique.
Listing 1 - 4 of 4 |
Sort by
|