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Thesis

Development of polarizable force fields and hybrid QM/MM methods for the study of reaction mechanisms

Abstract:

Computational chemists have successfully simulated many systems by applying the principles of quantum mechanics, while approximate molecular mechanical models have seen great utility in problems of biochemical interest. In recent years, a number of methods have been developed to combine the advantages of both techniques. In this study the so-called QM/MM method is developed and applied to the determination of the free energy of a simple Menshutkin SN2 chemical reaction. This is ...

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Research group:
W. Graham Richards
Oxford college:
Wolfson College
Role:
Author

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Division:
MPLS
Department:
Chemistry
Role:
Supervisor
Publication date:
2003
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
Language:
English
Keywords:
Subjects:
UUID:
uuid:5bf68dc6-0d39-464e-b145-16e255b043c4
Local pid:
ora:6121
Deposit date:
2012-03-12

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