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Table of Contents << Previous Issue     |        

Australian Journal of Chemistry Australian Journal of Chemistry
Volume 57 Number 12 2004
Computational Chemistry and Spectroscopy


Table of Contents with graphics and descriptions 


pp. xliii-xlvii

PDF (519 KB)
 


Computational Chemistry and Spectroscopy 

Brian F. Yates

pp. 1117-1118

Full Text     |    PDF (235 KB)
 


Fluctuations Relations for Nonequilibrium Systems 

Debra J. Searles and Denis J. Evans

pp. 1119-1123

Abstract   
 |    PDF (207 KB) - $25.00     
 


A Quantum-Chemical Approach to Understanding Reversible Addition Fragmentation Chain-Transfer Polymerization 

Michelle L. Coote

pp. 1125-1132

Abstract   
 |    PDF (195 KB) - $25.00       | Supplementary Material (82 KB)
 


Molecular Electronics: From Basic Chemical Principles to Photosynthesis to Steady-State Through-Molecule Conductivity to Computer Architectures 

Jeffrey R. Reimers, Ante Bilić, Zheng-Li Cai, Mats Dahlbom, Nicholas A. Lambropoulos, Gemma C. Solomon, Maxwell J. Crossley and Noel S. Hush

pp. 1133-1138

Abstract   
 |    PDF (929 KB) - $25.00     
 


Fourier Transform Infrared Imaging and Unsupervised Hierarchical Clustering Applied to Cervical Biopsies 

Keith R. Bambery, Bayden R. Wood, Michael A. Quinn and Don McNaughton

pp. 1139-1143

Abstract   
 |    PDF (2.9 MB) - $25.00     
 


Infrared Spectroscopy of Solvation and Isomers in Fe+(H2O)1,2Arm Complexes 

Richard S. Walters and Michael A. Duncan

pp. 1145-1148

Abstract   
 |    PDF (250 KB) - $25.00     
 


Chiral Recognition in Jet-Cooled Complexes 

Nathalie Seurre, Katia Le Barbu-Debus, Françoise Lahmani, Nicole Borho, Martin A. Suhm and Anne Zehnacker

pp. 1149-1152

Abstract   
 |    PDF (341 KB) - $25.00     
 


Comparative Studies of H+(C6H6)(H2O)1,2 and H+(C5H5N)(H2O)1,2 by DFT Calculations and IR Spectroscopy 

Chanchal Chaudhuri, Chih-Che Wu, Jyh-Chiang Jiang and Huan-Cheng Chang

pp. 1153-1156

Abstract   
 |    PDF (277 KB) - $25.00     
 


Structures of F–-(CH4)n and Cl–-(CH4)n (n = 1,2) Anion Clusters Elucidated through Ab Initio Calculations and Infrared Spectra 

Zoë M. Loh, Rosemary L. Wilson, Duncan A. Wild, Evan J. Bieske and Mark S. Gordon

pp. 1157-1160

Abstract   
 |    PDF (217 KB) - $25.00     
 


Photodissociation Dynamics of Vinyl Chloride Investigated with a Pulsed Slit-Jet and Time-Resolved Fourier-Transform Spectroscopy 

Mohammed Bahou and Yuan-Pern Lee

pp. 1161-1164

Abstract   
 |    PDF (253 KB) - $25.00     
 


Solvation Structure of NaI on the Surface of Ethanol Solution 

Fumitaka Mafuné and Tamotsu Kondow

pp. 1165-1167

Abstract   
 |    PDF (299 KB) - $25.00     
 


Single Photon Emission from a Dendrimer Containing Eight Perylene Diimide Chromophores 

Toby D. M. Bell, Satoshi Habuchi, Sadahiro Masuo, Ingo Österling, Klaus Müllen, Phillip Tinnefeld, Markus Sauer, Mark van der Auweraer, Johan Hofkens and Frans C. De Schryver

pp. 1169-1173

Abstract   
 |    PDF (266 KB) - $25.00     
 


Mechanisms of Excimer Formation in Poly(acenaphthylene) 

Ming Chen, Kenneth P. Ghiggino, Trevor A. Smith, San H. Thang and Gerard J. Wilson

pp. 1175-1177

Abstract   
 |    PDF (185 KB) - $25.00     
 


The Native Reaction Centre of Photosystem II: A New Paradigm for P680 

Joseph L. Hughes, Barry J. Prince, Sindra Peterson Årsköld, Paul J. Smith, Ron J. Pace, Hans Riesen and Elmars Krausz

pp. 1179-1183

Abstract   
 |    PDF (259 KB) - $25.00     
 


NMR Studies of Nanoscale Organization and Dynamics in Polymer Electrolytes 

William S. Price, Yuichi Aihara and Kikuko Hayamizu

pp. 1185-1190

Abstract   
 |    PDF (481 KB) - $25.00     
 


Chemical Bonding in Octahedral XeF6 and SF6 

Matthias Lein and Gernot Frenking

pp. 1191-1195

Abstract   
 |    PDF (265 KB) - $25.00     
 


DFT Calculations on Group 5 Mixed Metal Tetramers: TaxNbyVz (x + y + z = 4) 

Magdalene A. Addicoat, Mark A. Buntine and Gregory F. Metha

pp. 1197-1203

Abstract   
 |    PDF (421 KB) - $25.00     
 


An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation 

Alison M. Magill and Brian F. Yates

pp. 1205-1210

Abstract   
 |    PDF (193 KB) - $25.00       | Supplementary Material (100 KB)
 


Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions 

Luboš Vrbka and Pavel Jungwirth

pp. 1211-1217

Abstract   
 |    PDF (999 KB) - $25.00     
 


A Density Functional Theory Study of the Iron-Binding Site of Human Serum Transferrin 

David Rinaldo and Martin J. Field

pp. 1219-1222

Abstract   
 |    PDF (237 KB) - $25.00       | Supplementary Material (156 KB)
 


Double Proton Transfer using Dissociable Force Fields 

Sven Lammers and Markus Meuwly

pp. 1223-1228

Abstract   
 |    PDF (752 KB) - $25.00     
 


Quantum Monte Carlo Study of Water Molecule: A Preliminary Investigation 

Nicole A. Benedek, Irene Yarovsky, Kay Latham and Ian K. Snook

pp. 1229-1232

Abstract   
 |    PDF (152 KB) - $25.00     
 


Feasibility Study of Direct Measurement of Two-Photon Absorption Cross-Sections 

Craig Richmond

pp. 1233-1233

PDF (151 KB) - $25.00     
 


Maths for Chemists, Vols. 1 (Numbers, Functions and Calculus) and 2 (Power Series, Complex Numbers and Linear Algebra) by M. C. R. Cockett and G. Doggett  

William S. Price

pp. 1234-1235

Abstract     | Book Review (129 KB)
 


Rotational Spectroscopy of Diatomic Molecules by John Brown and Alan Carrington  

Warren Lawrance

pp. 1235-1235

Abstract     | Book Review (96 KB)
 


Annual Referee Index 


pp. 1236-1237

PDF (47 KB)
 


Annual Author Index 


pp. 1238-1240

PDF (67 KB)
 


  
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