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Thesis

Algorithm development in computational chemistry

Abstract:

This thesis presents algorithm development in computational chemistry, and applies new computer science concepts to voltammetric simulation. To begin, this thesis discusses why algorithm development is necessary, and inherent problems found in commercial simulation solvers. As a result of this discussion, this thesis describes the need for simulators to keep abreast of recent computational developments.

Algorithm development in this thesis is taken through stages.

Chapter 3 ...

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Research group:
Compton Group
Oxford college:
St John's College
Role:
Author

Contributors

Division:
MPLS
Department:
Chemistry
Role:
Supervisor
Publication date:
2011
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK
Language:
English
Keywords:
Subjects:
UUID:
uuid:a1cfb510-3656-4396-84b3-8e67b88d3d2f
Local pid:
ora:12164
Deposit date:
2015-08-19

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