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
AuthorsCatlow, C.R.A., Buckeridge, J., Farrow, M.R., Logsdail, A.J. and Sokol, A.A.
EditorsDronskowski, 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.

KeywordsChemShell; defect chemistry; electron work functions; electronic structure; molecular mechanical approach; quantum mechanical approach; redox activity; solid state chemistry; surface ionization; total energy expression
Page range647-680
Year2017
Book titleHandbook of Solid State Chemistry
PublisherWiley
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Open
Edition1
ISBN9783527325870
Publication dates
PrintAug 2017
Publication process dates
Deposited22 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
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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