A Toy Model of Chemical Reaction Networks - TBI - UniversitÃ¤t Wien

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meinen Eltern nicht nur dafür, dass sie diese Arbeit ermöglicht haben
i Dank an alle, die zum Gelingen dieser Arbeit beigetragen haben: Peter Stadler, Christoph Flamm, Ivo H<strong>of</strong>acker, Peter Schuster, Othmar Steinhauser. Ingrid Abfalter, Stephan Bernhart,Petra Gleiss, Kurt Grünberger, Ulli Mückstein, Stefan Müller, Johannes Soellner, Bärbel Stadler, Roman Stocsits, Andreas Svrcek-Seiler, Caroline Thurner, Andreas Wernitznig, Stefanie Widder, Christina Witwer, Michael Wolfinger, Judith Ivansits, Judith Jakubetz. Alex, David, Dan, Irene, Marina, Martina, Monika, Patricija, Philipp, Roland, Stephanie, Sonne, Thomas, Waltraud. Elisheva, Piter, Arad, Petra, Maria, Genia, Imre, Imre. insbesondere an die Uni <strong>Wien</strong> für einen Reisezuschuß, Delores Grunwald (Computer Science Corp., Duluth MN) für den SMILES uniquetizer, Chemistry Development Project (http://cdk.sourceforge.net) für den SDG Algorithmus, Rob Tougher für die Socketklasse und Petra Gleiss für die Graphen-klasse.
Page 1: A Toy Model of Chemical Reaction Ne
Page 7: v Zusammenfassung Chemische Reaktio
Page 10 and 11: viii CONTENTS B GRW 61 C Organic re
Page 12 and 13: 2 CHAPTER 1. INTRODUCTION ▽ △
Page 14 and 15: 4 CHAPTER 1. INTRODUCTION ¡ ¡ ¡
Page 16 and 17: 6 CHAPTER 1. INTRODUCTION and symme
Page 18 and 19: 8 CHAPTER 2. ARTIFICIAL CHEMISTRIES
Page 20 and 21: 10 CHAPTER 2. ARTIFICIAL CHEMISTRIE
Page 22: 12 CHAPTER 2. ARTIFICIAL CHEMISTRIE
Page 25 and 26: 3.1. EXTENDED HÜCKEL THEORY 15 is
Page 27 and 28: 3.2. FURTHER APPROXIMATIONS 17 K. F
Page 29 and 30: 3.2. FURTHER APPROXIMATIONS 19 Figu
Page 31 and 32: 3.2. FURTHER APPROXIMATIONS 21 are
Page 33 and 34: 3.3. CHEMICAL STRUCTURE REPRESENTAT
Page 35 and 36: 3.3. CHEMICAL STRUCTURE REPRESENTAT
Page 37 and 38: 3.4. WAVE FUNCTION ANALYSIS 27 Derw
Page 39 and 40: Table 3.6: Overlap matrix for prope
Page 41 and 42: 3.5. PERFORMANCE 31 3.5 Performance
Page 43 and 44: 3.6. FRONTIER MOLECULAR ORBITAL THE
Page 45 and 46: Chapter 4 Chemical reactions A mole
Page 47 and 48: 4.1. GRAPH REWRITING 37 Graphical t
Page 49 and 50: 4.1. GRAPH REWRITING 39 C C C C C C
Page 51 and 52: 4.2. GRAPH REWRITE ENGINE 41 O O O
Page 53 and 54:
Chapter 5 Reaction networks 5.1 Net
Page 55 and 56:
5.3. NETWORK PROPERTIES 45 O 3 NO 3
Page 57 and 58:
5.3. NETWORK PROPERTIES 47 (see ch.
Page 59 and 60:
Chapter 6 Computational results Whe
Page 61 and 62:
O O O O O O O O O O O O O O O O O O
Page 63 and 64:
6.3. GRAPH-THEORETIC PROPERTIES 53
Page 65 and 66:
Chapter 7 Conclusion and Outlook Th
Page 67 and 68:
Using the rules of mass action kine
Page 69 and 70:
Appendix A Parameters The energy ca
Page 71 and 72:
Appendix B GRW GRW is implemented i
Page 73 and 74:
Appendix C Organic reactions Fromht
Page 75 and 76:
Bibliography [1] R. Albert and A.-L
Page 77 and 78:
BIBLIOGRAPHY 67 [25] O. Diels and K
Page 79 and 80:
BIBLIOGRAPHY 69 [50] J. Gasteiger a
Page 81 and 82:
BIBLIOGRAPHY 71 [76] W. Langenbeck.
Page 83 and 84:
BIBLIOGRAPHY 73 [102] S. Schuster,
Page 85:
BIBLIOGRAPHY 75 [126] R. Woodward a
Page 89 and 90:
The Wooing of Archibald Modern tren
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A Toy Model of Chemical Reaction Networks - TBI - UniversitÃ¤t Wien

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