Highlights in Computational Chemistry II

Paul von Ragué Schleyer 75th birthday Festschrift.- Valence isomerization of 2-phospha-4-silabicyclo[1.1.0]butane:a high-level ab initio study.- Boron nitride cages from B12N12 to B36N36: square-hexagon alternants vs boron nitride tubes.- Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride.- Structure and stability of neutral polyoxometalate cages:(Mo2O6)m ( m=1-13).- Theoretical study of AlH 2+ n ( n=1-7) dications.- Structure and bonding of methyl alkali metal molecules.- Theoretical study of hydrogenation of the doubly aromatic B 7 ? cluster.- Computational approaches for modeling human intestinal absorption and permeability.- Umpolung catalysts: comparative assessments on reactivities.- Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates.- A QCAR-approach to materials modeling.- The ethylene/metal(0) and ethylene/metal(I) redox system:model ab initio calculations.- The first intermediates in the bromination of bicyclo[3.3.1]nonylidenebicyclo[3.3.1]nonane, combination of experiments and theoretical results.- Numerical simulation and graphical analysis of in vitro benign tumor growth: application of single-particle state bosonic matter equation with length scaling.- The design of organic catalysis for epoxidation by hydrogen peroxide.- Rearrangements in icosahedral boranes and carboranes revisited.- Probing the nature of hydrogen bonds in DNA base pairs.- Ion pair aggregates and reactions; experiment and theory.- An experimental and theoretical study of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amides.- Does the donor-acceptor concept work for designing synthetic metals?.- Bioactiveprinciples in the bark of Pilidiostigma tropicum.- Bond torsion affects the product distribution in the photoreaction of retinal model chromophores.- Theoretical 49Ti NMR chemical shifts.- Chemical carcinogens