DFT reactivity indices in confined many-electron atoms Jorge GarzaRubicelia VargasK. D. Sen OriginalPaper Pages: 379 - 386
The electron-propagator approach to conceptual density-functional theory Junia MelinPaul W. AyersJ. V. Ortiz OriginalPaper Pages: 387 - 400
A density functional theory-based chemical potential equalisation approach to molecular polarizability Amita WadehraSwapan K. Ghosh OriginalPaper Pages: 401 - 409
Relation between the Fukui function and the Coulomb hole P. SenetM. Yang OriginalPaper Pages: 411 - 418
Condensation of the highest occupied molecular orbital within the electron localization function domains E. ChamorroM. DuqueP. Fuentealba OriginalPaper Pages: 419 - 424
Molecular quantum similarity using conceptual DFT descriptors Patrick BultinckRamon Carbó-Dorca OriginalPaper Pages: 425 - 435
Electron localization functions and local measures of the covariance Paul W. Ayers OriginalPaper Pages: 441 - 454
Geometric interpretation of density displacements and charge sensitivities Roman F. Nalewajski OriginalPaper Pages: 455 - 466
The reaction force: Three key points along an intrinsic reaction coordinate Peter PolitzerAlejandro Toro-LabbéJane S. Murray OriginalPaper Pages: 467 - 472
Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study Shubin Liu OriginalPaper Pages: 477 - 483
Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor Tzonka Mineva OriginalPaper Pages: 485 - 490
Separability of local reactivity descriptors Akhilesh TanwarSourav Pal OriginalPaper Pages: 497 - 505
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. AyersMel Levy OriginalPaper Pages: 507 - 514
The coordination chemistry of boron porphyrin complexes B2OX2 (TpYPP) (X = OH, F; Y = Cl, CH3) and their chemical reactivities G. I. Cárdenas-JirónF. Espinoza-LeytonT. L. Sordo OriginalPaper Pages: 515 - 524
Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint Francisco MéndezMaría De L. RomeroJosé L. Gazquez OriginalPaper Pages: 525 - 531
Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material Abhijit Chatterjee OriginalPaper Pages: 533 - 539
A philicity based analysis of adsorption of small molecules in zeolites Angeles CuánMarcelo GalvánPratim Kumar Chattaraj OriginalPaper Pages: 541 - 548
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Miquel Torrent-SucarratMiquel DuranMiquel Solà OriginalPaper Pages: 549 - 554
Performance of density functional theory methods to describe intramolecular hydrogen shifts Nelly González-RivasAndrés Cedillo OriginalPaper Pages: 555 - 560
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. PintérF. De ProftP. Geerlings OriginalPaper Pages: 561 - 571
Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors G. GayatriG. Narahari Sastry OriginalPaper Pages: 573 - 582
Investigation of the role of the C-PCM solvent effect in reactivity indices Piotr OrdonAkitomo Tachibana OriginalPaper Pages: 583 - 589
Study of atomic and condensed atomic indices for reactive sites of molecules P. KolandaivelG. PraveenaP. Selvarengan OriginalPaper Pages: 591 - 598
A conceptual DFT approach towards analysing toxicity U. SarkarD. R. RoyV. Subramanian OriginalPaper Pages: 599 - 612
Some late-term thoughts of a density-functional theorist Robert G. Parr OriginalPaper Pages: 613 - 615
