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Quantum mechanical/molecular mechanical (QM/MM) approaches

Catlow, CRA; Buckeridge, J; Farrow, MR; Logsdail, A; Sokol, AA; (2017) Quantum mechanical/molecular mechanical (QM/MM) approaches. In: Dronskowski, R and Shinichi, K and Stein, A, (eds.) Handbook of Solid State Chemistry. (pp. 647-680). Wiley: Weinheim, Germany.

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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.

Type: Book chapter
Title: Quantum mechanical/molecular mechanical (QM/MM) approaches
ISBN: 3527325875
ISBN-13: 9783527325870
DOI: 10.1002/9783527691036.hsscvol5012
Publisher version: https://doi.org/10.1002/9783527691036.hsscvol5012
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
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
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10024631
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