Molecular Modeling And Simulation

Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 9780387224640
Size: 20.95 MB
Format: PDF, ePub
View: 63

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Molecular Modeling And Simulation An Interdisciplinary Guide

Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 1441963510
Size: 12.48 MB
Format: PDF, ePub, Docs
View: 64

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Foundations Of Molecular Modeling And Simulation

Author: Randall Q Snurr
Publisher: Springer
ISBN: 9789811011283
Size: 14.65 MB
Format: PDF
View: 90

This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Molecular Modelling

Author: Andrew R. Leach
Publisher: Pearson Education
ISBN: 0582382106
Size: 12.31 MB
Format: PDF, ePub, Mobi
View: 41

Useful concepts in molecular modelling. An introduction to computational quantum mechanics. Advanced ab initio methods, density functional theory and solid-state quantum mechanics. Empirical force field models: molecular mechanics. Energy minimisation and related methods for exploring the energy surface. Computer simulation methods. Molecular dynamics simulation methods. Monte Carlo simulation methods. Conformational Analysis. Protein structure prediction, sequence analysis and protein folding. Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects. The use of molecular modelling and chemoinformatics to discover and design new molecules.

Modeling And Simulation Of Heterogeneous Catalytic Reactions

Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 9783527639885
Size: 14.12 MB
Format: PDF, Kindle
View: 90

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.