pp 367-367 September 2005

Chemical Reactivity - Foreword

P K Chattaraj

pp 369-377 September 2005

Chemical hardness and density functional theory

Ralph G Pearson

pp 379-386 September 2005

DFT reactivity indices in confined many-electron atoms

Jorge Garza Rubicelia Vargas Norberto Aquino K D Sen

pp 387-400 September 2005

The electron-propagator approach to conceptual density-functional theory

Junia Melin Paul W Ayers J V Ortiz

pp 401-409 September 2005

A density functional theory-based chemical potential equalisation approach to molecular polarizability

Amita Wadehra Swapan K Ghosh

pp 411-418 September 2005

Relation between the Fukui function and the Coulomb hole

P Senet M Yang

pp 419-424 September 2005

Condensation of the highest occupied molecular orbital within the electron localization function domains

E Chamorro M Duque C Cárdenas J Santos W Tiznado P Fuentealba

pp 425-435 September 2005

Molecular quantum similarity using conceptual DFT descriptors

Patrick Bultinck Ramon Carbó-Dorca

pp 437-440 September 2005

Hardness and excitation energy

Á Nagy

pp 441-454 September 2005

Electron localization functions and local measures of the covariance

Paul W Ayers

pp 455-466 September 2005

Geometric interpretation of density displacements and charge sensitivities

Roman F Nalewajski

pp 467-472 September 2005

The reaction force: Three key points along an intrinsic reaction coordinate

Peter Politzer Alejandro Toro-Labbé Soledad Gutiérrez-Oliva Bárbara Herrera Pablo Jaque Monica C Concha Jane S Murray

pp 473-475 September 2005

On the significance of ELF basins

Andreas Savin

pp 477-483 September 2005

Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

Shubin Liu

pp 485-490 September 2005

Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor

Tzonka Mineva

pp 491-495 September 2005

Equalization equations in reactant resolution

Jacek Korchowiec

pp 497-505 September 2005

Separability of local reactivity descriptors

Akhilesh Tanwar Sourav Pal

pp 507-514 September 2005

Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

Paul W Ayers Mel Levy

pp 515-524 September 2005

The coordination chemistry of boron porphyrin complexes B₂OX₂ (T_pYPP) (X = OH, F; Y = Cl, CH₃) and their chemical reactivities

G I Cárdenas-Jirón F Espinoza-Leyton T L Sordo

pp 525-531 September 2005

Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint

Francisco Méndez María De L Romero José L Gazquez

pp 533-539 September 2005

Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material

Abhijit Chatterjee

pp 541-548 September 2005

A philicity based analysis of adsorption of small molecules in zeolites

Angeles Cuán Marcelo Galván Pratim Kumar Chattaraj

pp 549-554 September 2005

Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

Miquel Torrent-Sucarrat Miquel Duran Josep M Luis Miquel Solà

pp 555-560 September 2005

Performance of density functional theory methods to describe intramolecular hydrogen shifts

Nelly González-Rivas Andrés Cedillo

pp 561-571 September 2005

Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach

B Pintér F De Proft T Veszprémi P Geerlings

pp 573-582 September 2005

Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors

G Gayatri G Narahari Sastry

pp 583-589 September 2005

Investigation of the role of the C-PCM solvent effect in reactivity indices

Piotr Ordon Akitomo Tachibana

pp 591-598 September 2005

Study of atomic and condensed atomic indices for reactive sites of molecules

P Kolandaivel G Praveena P Selvarengan

pp 599-612 September 2005

A conceptual DFT approach towards analysing toxicity

U Sarkar D R Roy P K Chattaraj R Parthasarathi J Padmanabhan V Subramanian

pp 613-615 September 2005

Some late-term thoughts of a density-functional theorist

Robert G Parr