Discussion summary and research papers, in physical chemistry, chemical physics and biophysical chemistry.
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Contents list for Faraday Discussions, volume 135, 2007
CHEMICAL CONCEPTS FROM QUANTUM MECHANICS
Front cover
Faraday Discuss., 2007, 135, 1
DOI: 10.1039/b617415a
Editorial
Preface
Paul L. A. Popelier,
Faraday Discuss., 2007, 135, 3
DOI: 10.1039/b616419f
Contents
Faraday Discuss., 2007, 135, 7
DOI: 10.1039/b617578n
Papers
Spiers Memorial Lecture
Quantum chemistry: The first seventy years
Roy McWeeny,
Faraday Discuss., 2007, 135, 13
DOI: 10.1039/b615518a
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes
Robert Ponec and David L. Cooper,
Faraday Discuss., 2007, 135, 31
DOI: 10.1039/b605313k
Bonding indicators from electron pair density functionals
Miroslav Kohout,
Faraday Discuss., 2007, 135, 43
DOI: 10.1039/b605951c
Source function description of metal–metal bonding in d-block organometallic compounds
Carlo Gatti and Davide Lasi,
Faraday Discuss., 2007, 135, 55
DOI: 10.1039/b605404h
Forces in molecules
Jesús Hernández-Trujillo, Fernando Cortés-Guzmán, De-Chai Fang and Richard F. W. Bader,
Faraday Discuss., 2007, 135, 79
DOI: 10.1039/b604996f
On the definition of local spin in relativistic and nonrelativistic quantum chemistry
Markus Reiher,
Faraday Discuss., 2007, 135, 97
DOI: 10.1039/b605229k
Discussion
General Discussion
Faraday Discuss., 2007, 135, 125
DOI: 10.1039/b615642h
Papers
Calculation of negative electron affinity and aqueous anion hardness using Kohn–Sham HOMO and LUMO energies
Frank De Proft, Nick Sablon, David J. Tozer and Paul Geerlings,
Faraday Discuss., 2007, 135, 151
DOI: 10.1039/b605302p
The physical basis of the hard/soft acid/base principle
Paul W. Ayers,
Faraday Discuss., 2007, 135, 161
DOI: 10.1039/b606877d
Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties
Asit K. Chandra and Minh Tho Nguyen,
Faraday Discuss., 2007, 135, 191
DOI: 10.1039/b605667a
Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions
I. V. Glukhov, K. A. Lyssenko, A. A. Korlyukov and M. Yu. Antipin,
Faraday Discuss., 2007, 135, 203
DOI: 10.1039/b605811f
On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Pilar García, Slimane Dahaoui, Claudine Katan, Mohamed Souhassou and Claude Lecomte,
Faraday Discuss., 2007, 135, 217
DOI: 10.1039/b606642a
Discussion
General Discussion
Faraday Discuss., 2007, 135, 237
DOI: 10.1039/b615643f
Papers
The physical origin of large covalent–ionic resonance energies in some two-electron bonds
Philippe C. Hiberty, Romain Ramozzi, Lingchun Song, Wei Wu and Sason Shaik,
Faraday Discuss., 2007, 135, 261
DOI: 10.1039/b605161h
Quantifying resonance through a Lewis Valence Bond approach: application to haloallyl and carbonyl cations
Mathieu Linares, Stéphane Humbel and Benoît Braïda,
Faraday Discuss., 2007, 135, 273
DOI: 10.1039/b605325d
The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory
Peter B. Karadakov, J. Grant Hill and David L. Cooper,
Faraday Discuss., 2007, 135, 285
DOI: 10.1039/b605100f
On the interpretation of valence bond wavefunctions
Remco W. A. Havenith, Joop H. van Lenthe, Leonardus W. Jenneskens and Jeroen J. Engelberts,
Faraday Discuss., 2007, 135, 299
DOI: 10.1039/b604721a
Current-density maps as probes of aromaticity: Global and Clar 
ring currents in totally resonant polycyclic aromatic hydrocarbons
Erich Steiner, Patrick W. Fowler, Alessandro Soncini and Leonardus W. Jenneskens,
Faraday Discuss., 2007, 135, 309
DOI: 10.1039/b604769f
Electron sharing indexes at the correlated level. Application to aromaticity calculations
Eduard Matito, Miquel Solà, Pedro Salvador and Miquel Duran,
Faraday Discuss., 2007, 135, 325
DOI: 10.1039/b605086g
Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons
Patrick Bultinck,
Faraday Discuss., 2007, 135, 347
DOI: 10.1039/b609640a
Discussion
General Discussion
Faraday Discuss., 2007, 135, 367
DOI: 10.1039/b615644b
Papers
Direct estimate of conjugation and aromaticity in cyclic compounds with the EDA method
Israel Fernández and Gernot Frenking,
Faraday Discuss., 2007, 135, 403
DOI: 10.1039/b606835a
Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology
A. Martín Pendás, E. Francisco and M. A. Blanco,
Faraday Discuss., 2007, 135, 423
DOI: 10.1039/b604983d
Energy partitioning schemes: a dilemma
I. Mayer,
Faraday Discuss., 2007, 135, 439
DOI: 10.1039/b609463e
Highly polar bonds and the meaning of covalency and ionicity—structure and bonding of alkali metal hydride oligomers
F. Matthias Bickelhaupt, Miquel Solà and Célia Fonseca Guerra,
Faraday Discuss., 2007, 135, 451
DOI: 10.1039/b606093e
The dithiolene ligand—
innocent
or non-innocent? A theoretical and experimental study of some cobalt–dithiolene complexes
Ganga Periyasamy, Neil A. Burton, Ian H. Hillier, Mark A. Vincent, Helen Disley, Jonathan McMaster and C. David Garner,
Faraday Discuss., 2007, 135, 469
DOI: 10.1039/b607144a
Discussion
General Discussion
Faraday Discuss., 2007, 135, 489
DOI: 10.1039/b615645m
Papers
Concluding remarks
Brian T. Sutcliffe,
Faraday Discuss., 2007, 135, 503
DOI: 10.1039/b613462a
Back matter
Faraday Discuss., 2007, 135, 507
DOI: 10.1039/b613797k
Back matter
Faraday Discuss., 2007, 135, 511
DOI: 10.1039/b615393n
Back matter
Faraday Discuss., 2007, 135, 513
DOI: 10.1039/b616659h
Back cover
Faraday Discuss., 2007, 135, 515
DOI: 10.1039/b617416g
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