Faraday Discussions: Volume 124 (2003)

Issue: 1

• Spiers Memorial LectureThe quantum chemistry of d- and f-element complexes: From an approximate existence to functional happiness (pp. 1-24) Bursten, Bruce E.; Drummond, Michael L.; Li, Jun
• Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations (pp. 25-39) Perrin, Lionel; Maron, Laurent; Eisenstein, Odile
• On the nature of the short Pt–Tl bonds in model compounds [H5Pt–TlHn]n− (pp. 41-51) Pyykkö, Pekka; Patzschke, Michael
• General Discussion (pp. 53-56)
• The ground state and electronic spectrum of CUO: a mystery (pp. 57-62) Roos, Björn O.; Widmark, Per-Olof; Gagliardi, Laura
• On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt (pp. 63-68) Gagliardi, Laura; La Manna, Gianfranco; Roos, Björn O.
• Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches (pp. 69-83) Jeffrey Hay, P.
• General Discussion (pp. 85-92)
• A theoretical study of the insertion barrier of MAO (methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species (pp. 93-109) Zurek, Eva; Ziegler, Tom
• Theoretical studies on C–heteroatom bond formation via reductive elimination from group 10 M(PH3)2(CH3)(X) species (X = CH3, NH2, OH, SH) and the determination of metal–X bond strengths using density functional theory (pp. 111-127) Macgregor, Stuart A.; Neave, Greg W.; Smith, Christopher
• Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl (pp. 129-143) Harvey, Jeremy N.; Aschi, Massimiliano
• General Discussion (pp. 145-153)
• Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques (pp. 155-170) Parker, Stephen C.; Kerisit, Sebastien; Marmier, Arnaud; Grigoleit, Sonja; Watson, Graeme W.
• Multipoles and interaction potentials in ionic materials from planewave-DFT calculations (pp. 171-184) Aguado, Andrés; Bernasconi, Leonardo; Jahn, Sandro; Madden, Paul A.
• Understanding the interface between oxides and metals (pp. 185-203) Catlow, C. Richard A.; French, Samuel A.; Sokol, Alexey A.; Alfredsson, Maria; BromleyCurrent address: Laboratory of Applied Organic Chemistry and Catalysis, DelftChemTech, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands., Stefan T.
• General Discussion (pp. 205-213)
• A theoretical study of isomerism in doped aluminum MAl12 and MAl12X12 clusters with 40 and 50 valence electronsElectronic supplementary information (ESI) available: Selected geometric parameters of clusters. See http://www.rsc.org/suppdata/fd/b2/b211114d/ (pp. 215-237) Charkin, Oleg P.; Charkin, Dmitry O.; Klimenko, Nina M.; Mebel, Alexander M.
• Towards an understanding of the bonding in polyoxometalates through bond order and bond energy analysis (pp. 239-258) Bridgeman, Adam J.; Cavigliasso, Germán
• Ligand field spectroscopy of Cu(ii) and Ag(ii) complexes in the gas phase: theory and experiment (pp. 259-273) Puškar, Ljiljana; Cox, Hazel; Goren, Alan; Aitken, Georgina D. C.; Stace, Anthony J.
• General Discussion (pp. 275-288)
• Quantum chemical studies of redox-active enzymes (pp. 289-296) Siegbahn, Per E. M.
• Theoretical investigations of Ferredoxin I: The possible role of internal water molecules on the coupled electron proton transfer reaction (pp. 297-313) Meuwly, Markus; Karplus, Martin
• The rule breaking Cr2(CO)10. A 17 electron Cr system or a CrCr double bond? (pp. 315-329) Li, Se; Richardson, Nancy A.; Xie, Yaoming; King, R. Bruce; Schaefer III, Henry F.
• Dinitrogen activation in sterically-hindered three-coordinate transition metal complexes (pp. 331-341) Christian, Gemma; Driver, Jenni; Stranger, Robert
• General Discussion (pp. 343-352)
• The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model (pp. 353-363) MalcolmCurrent address: Tripos UK Ltd., Sunningdale House, Caldecotte Lake Drive, Milton Keynes, UK MK7 8LF., Nathaniel O. J.; Popelier, Paul L. A.
• Energy decomposition analysis of the chemical bond in main group and transition metal compoundsTheoretical Studies of Inorganic Compounds. Part XXVIII. For Part XXVII see P. Spuhler, M. Lein and G. Frenking, Z. Allg. Anorg. Chem., in press. (pp. 365-378) Lein, Matthias; Szabó, Andrea; Kovács, Attila; Frenking, Gernot
• Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes (pp. 379-391) Deeth, Robert J.
• General Discussion (pp. 393-403)
• Are current DFT methods sufficiently reliable for real-world molecular systems? (pp. 405-412) Meier, Robert J.
• The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexesElectronic supplementary information (ESI) available: Atomic electronic states used for the transition metal parameterisation. See http://www.rsc.org/suppdata/fd/b2/b211791f/ (pp. 413-428) Mohr, Matthias; McNamara, Jonathan P.; Wang, Hong; Rajeev, Surendran A.; Ge, Jun; Morgado, Claudio A.; Hillier, Ian H.
• Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes (pp. 429-441) Balcells, David; Drudis-Solé, Galí; Besora, Maria; Dölker, Nicole; Ujaque, Gregori; Maseras, Feliu; Lledós, Agustí
• General Discussion (pp. 443-452)
• Concluding Remarks (pp. 453-455) Green, Jennifer C.