Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches
Book chapter
Catlow, C.R.A., Buckeridge, J., Farrow, M.R., Logsdail, A.J. and Sokol, A.A. (2017). Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. in: Dronskowski, R., Kikkawa, S. and Stein, A. (ed.) Handbook of Solid State Chemistry Wiley. pp. 647-680
Authors | Catlow, C.R.A., Buckeridge, J., Farrow, M.R., Logsdail, A.J. and Sokol, A.A. |
---|---|
Editors | Dronskowski, R., Kikkawa, S. and Stein, A. |
Abstract | Computational modeling techniques are now standard tools in solid‐state science. They are used routinely to model and predict structures, to investigate defect, transport, and spectroscopic properties of solids, to simulate sorption and diffusion, to develop models for nucleation and growth of solids, and increasingly to model and predict reaction mechanisms. They are applied to bulk solids, surfaces, and nanostructures, and successful applications are reported for all major classes of solid: metals, semiconductors, inorganic and ceramic materials, and molecular crystals. Modeling methods are now indeed tools that are used to guide, interpret, and predict experiment. |
Keywords | ChemShell; defect chemistry; electron work functions; electronic structure; molecular mechanical approach; quantum mechanical approach; redox activity; solid state chemistry; surface ionization; total energy expression |
Page range | 647-680 |
Year | 2017 |
Book title | Handbook of Solid State Chemistry |
Publisher | Wiley |
File | File Access Level Open |
Edition | 1 |
ISBN | 9783527325870 |
Publication dates | |
Aug 2017 | |
Publication process dates | |
Deposited | 22 Nov 2019 |
Digital Object Identifier (DOI) | https://doi.org/10.1002/9783527691036.hsscvol5012 |
Web address (URL) | https://onlinelibrary.wiley.com/doi/abs/10.1002/9783527691036.hsscvol5012 |
Permalink -
https://openresearch.lsbu.ac.uk/item/88488
Download files
273
total views616
total downloads2
views this month5
downloads this month