eCite Digital Repository

Items where Subject is Field of Research, Chemical Sciences, Theoretical and Computational Chemistry, Theoretical and Computational Chemistry not elsewhere classified

Journal Article
Yates, BF, Computational Organic Chemistry, Annual Reports on the Progress of Chemistry. Section B: Organic Chemistry , 102 pp. 219-246. ISSN 0069-3030 (2006) [Non Refereed Article] 
Yates, BF, Computational Organic Chemistry, Annual Reports on the Progress of Chemistry. Section B: Organic Chemistry, 101 pp. 210-234. ISSN 0069-3030 (2005) [Non Refereed Article] 
Graham, DC and Beran, GJO and Head-Gordon, M and Christian, G and Stranger, R and Yates, BF, Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods, Journal of Physical Chemistry A, 109, (30) pp. 6762-6772. ISSN 1089-5639 (2005) [Refereed Article] 
Yates, BF, Computational Chemistry and Spectroscopy, Australian Journal of Chemistry, 57, (12) pp. 1117-1118. ISSN 0004-9425 (2004) [Non Refereed Article] 
Yates, BF, Computational Organic Chemistry, Annual Reports on the Progress of Chemistry. Section B: Organic Chemistry, 100 pp. 251-283. ISSN 0069-3030 (2004) [Non Refereed Article] 
Yates, BF, Computational Organic Chemistry, Annual Reports on the Progress of Chemistry. Section B: Organic Chemistry, 98 pp. 607-638. ISSN 0069-3030 (2002) [Refereed Article] 
Frankcombe, KE and Cavell, KJ and Yates, BF and Knott, RB, Competing reaction mechanisms for the carbonylation of neutral palladium(II) complexes containing bidentate ligands: a theoretical study, Organometallics, 16, (14) pp. 3199-3206. ISSN 0276-7333 (1997) [Refereed Article] 
Frankcombe, KE and Cavell, KJ and Knott, RB and Yates, BF, Competing mechanisms in the carbonylation of neutral palladium(II) complexes containing bidentate ligands: theoretical insights, Chemical Communications, (6) pp. 781-782. ISSN 1359-7345 (1996) [Refereed Article] 
Frankcombe, KE and Cavell, KJ and Yates, BF and Knott, RB, Ligand substitution: An assessment of the reliability of ab initio calculations, The Journal of Physical Chemistry, 100, (47) pp. 18363-18370. ISSN 0022-3654 (1996) [Refereed Article] 
Frankcombe, KE and Cavell, KJ and Knott, RB and Yates, BF, Large basis set calculations on model zerovalent palladium systems, Journal of Physical Chemistry, 99, (39) pp. 14316-14322. ISSN 0022-3654 (1995) [Refereed Article] 
Heard, GL and Yates, BF, Theoretical evaluation of alternative pathways in the Stevens rearrangement, Australian Journal of Chemistry, 48, (8) pp. 1413-1423. ISSN 0004-9425 (1995) [Refereed Article] 
Conference Publication
Frankcombe, KE and Cavell, KJ and Knott, RB and Yates, BF, Carbon monoxide migratory insertion, Abstracts, Berlin, Germany, pp. P39. (1997) [Conference Extract] 
Frankcombe, KE and Cavell, KJ and Knott, RB and Yates, BF, Carbon monoxide migratory insertion - a comparison of cationic and neutral palladium(II) complexes, Abstracts, Atlanta, USA, pp. P357. (1997) [Conference Extract] 
Griffith, R and Bremner, JB and Yates, BF, The Transannular N---C=O Interaction in Medium-sized Heterocycles, Abstracts, Athens, USA, pp. Ab.BFY. (1997) [Conference Extract] 
Frankcombe, KE and Cavell, KJ and Knott, RB and Yates, BF, Theoretical modelling of carbonylation reactions: cationic versus neutral palladium-alkyl complexes, XVIIth International Conference on Organometallic Chemistry, Brisbane, Australia, pp. 118. (1996) [Conference Extract] 
Frankcombe, KE and Cavell, KJ and Knott, R and Yates, BF, Carbonylation reactions of palladium catalysts, PacifiChem 95, Hawaii, pp. 10-763. (1995) [Conference Extract] 
Frankcombe, KE and Yates, BF and Cavell, KJ and Knott, RB, Competing reaction mechanisms involved in palladium catalysed carbonyl insertion, Molecular Quantum Mechanics Conference, Cambridge, England, pp. 88. (1995) [Conference Extract] 
Eldershaw, TPD and Clippingdale, AB and Reardon, BD and Blackman, AJ and Yates, BF and Colquhoun, EQ, Computer-aided drug design for new pharmacological targets in the treatment of obesity, Molecular Graphics and Modelling Society Conference, Cairns, Australia, pp. POS A 9. (1995) [Conference Extract] 
Heard, GL and Yates, BF, Explicit incorporation of Solvent Molecules in Polarisable Continuum Calculations, RACI Physical Chemistry Conference, Canberra, Australia, pp. V40. (1995) [Conference Extract] 
Frankcombe, KE and Yates, BF and Knott, RB, Large basis set calculations on model palladium systems, RACI Physical Chemistry Conference, Canberra, Australia, pp. 55. (1995) [Conference Extract] 
Thesis
Frankcombe, KE, Theoretical Design and Development of Catalyst Systems (1997) [PhD] 

This list was generated on Tue Jul 16 09:09:13 2019.