Chemical modelling. Volume 12 / Alexey I. Baranov [and twenty-five others] ; editors, J.-O. Joswig, M. Springborg.

Format:

Book

Author/Creator:

Michael Springborg

Baranov, Alexey I., author.

Contributor:

Joswig, J.-O., editor.

Springborg, M., editor.

Series:

Specialist periodical report ; Volume 12.

Specialist Periodical Report, 0584-8555 ; Volume 12

Language:

English

Subjects (All):

Molecules--Models.

Molecules.

Physical Description:

1 online resource (363 p.)

Place of Publication:

Cambridge, England : Royal Society of Chemistry, 2016.

Language Note:

English

Summary:

Chemical Modelling covers a wide range of disciplines and is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments and current opinion in the applications and theory of chemical modelling.

Contents:

Cover; Contents; Preface; Toward accurate coarse-graining approaches for protein and membrane simulations; 1 Introduction; 2 Coarse-grained modelling: basic ideas; 3 Protein representations; 4 Lipids and membranes; 5 Final remarks; Acknowledgments; References; Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures; 1 Introduction; 2 On interpretation of the hole part of the pair density; 3 Analytical model of chemical bonding in solids; 4 Chemical bonding analysis from DFT calculations; 5 Conclusion; References

Vibrational quantum dynamics at metallic surfaces1 Introduction; 2 Dynamics in the condensed phase; 3 Non-adiabatic vibrational dynamics through selected applications; 4 Conclusion; References; Theoretical studies of supercapacitors; 1 Introduction; 2 Methods; 3 Results; 4 Conclusion and perspectives; References; Nanotubes with well-defined structure: imogolites; 1 Introduction; 2 Synthesis and formation mechanism; 3 Computational aspects of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method; 4 Structures and stability; 5 Electronic and mechanical properties

6 Final remarksAcknowledgments; References; Application of DFT modeling in Fischer-Tropsch synthesis over Co-based catalysts; 1 Introduction; 2 Surface chemistry of Co; 3 FTS mechanisms; 4 Catalyst deactivation; 5 Conclusions and perspectives; References; Structure prediction and its applications in computational materials design; 1 Introduction; 2 Methodology; 3 Recent developments; 4 Applications; 5 Outlook; Acknowledgments; References; Ab initio global optimization of clusters; 1 Introduction; 2 Genetic algorithm; 3 Basin hopping; 4 Other methods; 5 Summary and perspective; Acknowledgments

ReferencesNitrogen- and phosphine-binding ligands in interaction with gold atoms, clusters, nanoparticles and surfaces; 1 Introduction; 2 Computational approaches; 3 Ligand binding in gold complexes; 4 Bonding in small gold clusters; 5 Bonding to larger nanoparticles and surfaces; 6 Bonding at different scales; 7 Conclusions; References

Notes:

Description based upon print version of record.

Includes bibliographical references at the end of each chapters.

Description based on online resource; title from PDF title page (ebrary, viewed December 11, 2015).

ISBN:

9781782622703

1782622705