Discussion summary and research papers, in physical chemistry, chemical physics and biophysical chemistry.
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Contents list for Faraday Discussions, volume 124, 2003
Front Cover
Papers
QUANTUM INORGANIC CHEMISTRY
Spiers Memorial Lecture
The quantum chemistry of d- and f-element complexes: From an approximate existence to functional happiness
Bruce E. Bursten, Michael L. Drummond and Jun Li,
Faraday Discuss., 2003, 124, 1
DOI: 10.1039/b305317m
Some structural and electronic properties of MX3(M
=Ln, Sc, Y, Ti+, Zr+, Hf+; X=H, Me, Hal, NH2) from DFT calculations
Lionel Perrin, Laurent Maron and Odile Eisenstein,
Faraday Discuss., 2003, 124, 25
DOI: 10.1039/b212276f
On the nature of the short Pt–Tl bonds in model compounds [H5Pt–TlHn]n–
Pekka Pyykkö and Michael Patzschke,
Faraday Discuss., 2003, 124, 41
DOI: 10.1039/b211364c
Discussion
General Discussion
Faraday Discuss., 2003, 124, 53
DOI: 10.1039/b306448b
Papers
The ground state and electronic spectrum of CUO: a mystery
Björn O. Roos, Per-Olof Widmark and Laura Gagliardi,
Faraday Discuss., 2003, 124, 57
DOI: 10.1039/b211646b
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
Laura Gagliardi, Gianfranco La Manna and Björn O. Roos,
Faraday Discuss., 2003, 124, 63
DOI: 10.1039/b211224h
Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches
P. Jeffrey Hay,
Faraday Discuss., 2003, 124, 69
DOI: 10.1039/b211442a
Discussion
General Discussion
Faraday Discuss., 2003, 124, 85
DOI: 10.1039/b306454a
Papers
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
Eva Zurek and Tom Ziegler,
Faraday Discuss., 2003, 124, 93
DOI: 10.1039/b209455j
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
Stuart A. Macgregor, Greg W. Neave and Christopher Smith,
Faraday Discuss., 2003, 124, 111
DOI: 10.1039/b212309f
Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
Jeremy N. Harvey and Massimiliano Aschi,
Faraday Discuss., 2003, 124, 129
DOI: 10.1039/b211871h
Discussion
General Discussion
Faraday Discuss., 2003, 124, 145
DOI: 10.1039/b306456p
Papers
Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques
Stephen C. Parker, Sebastien Kerisit, Arnaud Marmier, Sonja Grigoleit and Graeme W. Watson,
Faraday Discuss., 2003, 124, 155
DOI: 10.1039/b211988a
Multipoles and interaction potentials in ionic materials from planewave-DFT calculations
Andrés Aguado, Leonardo Bernasconi, Sandro Jahn and Paul A. Madden,
Faraday Discuss., 2003, 124, 171
DOI: 10.1039/b300319c
Understanding the interface between oxides and metals
C. Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Maria Alfredsson and Stefan T. Bromley,
Faraday Discuss., 2003, 124, 185
DOI: 10.1039/b211661h
Discussion
General Discussion
Faraday Discuss., 2003, 124, 205
DOI: 10.1039/b306457n
Papers
A theoretical study of isomerism in doped aluminum MAl12 and MAl12X12 clusters with 40 and 50 valence electrons
Oleg P. Charkin, Dmitry O. Charkin, Nina M. Klimenko and Alexander M. Mebel,
Faraday Discuss., 2003, 124, 215
DOI: 10.1039/b211114d
Towards an understanding of the bonding in polyoxometalates through bond order and bond energy analysis
Adam J. Bridgeman and Germán Cavigliasso,
Faraday Discuss., 2003, 124, 239
DOI: 10.1039/b210795n
Ligand field spectroscopy of Cu(II) and Ag(II) complexes in the gas phase: theory and experiment
Ljiljana Pu
kar, Hazel Cox, Alan Goren, Georgina D. C. Aitken and Anthony J. Stace,
Faraday Discuss., 2003, 124, 259
DOI: 10.1039/b212602h
Discussion
General Discussion
Faraday Discuss., 2003, 124, 275
DOI: 10.1039/b306465b
Papers
Quantum chemical studies of redox-active enzymes
Per E. M. Siegbahn,
Faraday Discuss., 2003, 124, 289
DOI: 10.1039/b211811b
Theoretical investigations of Ferredoxin I: The possible role of internal water molecules on the coupled electron proton transfer reaction
Markus Meuwly and Martin Karplus,
Faraday Discuss., 2003, 124, 297
DOI: 10.1039/b211407k
The rule breaking Cr2(CO)10. A 17 electron Cr system or a Cr
Cr double bond?
Se Li, Nancy A. Richardson, Yaoming Xie, R. Bruce King and Henry F. Schaefer III,
Faraday Discuss., 2003, 124, 315
DOI: 10.1039/b210975c
Dinitrogen activation in sterically-hindered three-coordinate transition metal complexes
Gemma Christian, Jenni Driver and Robert Stranger,
Faraday Discuss., 2003, 124, 331
DOI: 10.1039/b211335j
Discussion
General Discussion
Faraday Discuss., 2003, 124, 343
DOI: 10.1039/b306466m
Papers
The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model
Nathaniel O. J. Malcolm and Paul L. A. Popelier,
Faraday Discuss., 2003, 124, 353
DOI: 10.1039/b211650m
Energy decomposition analysis of the chemical bond in main group and transition metal compounds
Matthias Lein, Andrea Szabó, Attila Kovács and Gernot Frenking,
Faraday Discuss., 2003, 124, 365
DOI: 10.1039/b300066b
Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes
Robert J. Deeth,
Faraday Discuss., 2003, 124, 379
DOI: 10.1039/b211341d
Discussion
General Discussion
Faraday Discuss., 2003, 124, 393
DOI: 10.1039/b306467k
Papers
Are current DFT methods sufficiently reliable for real-world molecular systems?
Robert J. Meier,
Faraday Discuss., 2003, 124, 405
DOI: 10.1039/b211190j
The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes
Matthias Mohr, Jonathan P. McNamara, Hong Wang, Surendran A. Rajeev, Jun Ge, Claudio A. Morgado and Ian H. Hillier,
Faraday Discuss., 2003, 124, 413
DOI: 10.1039/b211791f
Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes
David Balcells, Galí Drudis-Solé, Maria Besora, Nicole Dölker, Gregori Ujaque, Feliu Maseras and Agustí Lledós,
Faraday Discuss., 2003, 124, 429
DOI: 10.1039/b211473a
Discussion
General Discussion
Faraday Discuss., 2003, 124, 443
DOI: 10.1039/b306472g
Papers
Concluding Remarks
Jennifer C. Green,
Faraday Discuss., 2003, 124, 453
DOI: 10.1039/b305126a
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