Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

John Buckeridge

doi:10.1002/9783527691036.hsscvol5012

Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

John Buckeridge

Electrical and Electronic Engineering

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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.

Original language	English
Title of host publication	Handbook of Solid State Chemistry
Publisher	Wiley
Edition	1
DOIs	https://doi.org/10.1002/9783527691036.hsscvol5012
Publication status	Published - Aug 2017

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

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10.1002/9783527691036.hsscvol5012

Cite this

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title = "Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches",

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.",

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AB - 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.

KW - ChemShell; defect chemistry; electron work functions; electronic structure; molecular mechanical approach; quantum mechanical approach; redox activity; solid state chemistry; surface ionization; total energy expression

U2 - 10.1002/9783527691036.hsscvol5012

DO - 10.1002/9783527691036.hsscvol5012

M3 - Chapter

BT - Handbook of Solid State Chemistry

PB - Wiley

ER -

Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

Abstract

Keywords

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