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Full Description
Paul von Ragué Schleyer Five years ago, we published the papers submitted to mulating their solutions has formed an entire gene- the Journal of Molecular Modeling Festschrift for Paul tion of computational chemists. I am not sure that he th Schleyer's 70 Birthday as Highlights in Computational himself appreciates that this is also true for areas such Chemistry. [1] The positive response to this volume has as life-science modeling that have never featured in his th prompted us to repeat the exercise for Paul's 75 birth- own research. day, which was celebrated by a small symposium in Perhaps this is the real mark of a real scientific per- Athens, Georgia in February 2005. sonality. It is comparatively easy to influence a field in The similarities and differences between the two which you have worked for thirty years. It is far more volumes are fascinating and provide some insight into difficult to shape a generation of scientists who have Paul's continuing impact on computational chemistry. spread from Paul's own areas into very different scien- Once again, the response to invitations to contribute to tific subjects and disciplines. This Festschrift provides a Festschrift honoring Paul was overwhelming. Howev- the evidence that Paul has done exactly that.
Contents
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 in non-enzymatic cytosine deamination: 3-isocyanatoacrylonitrile.- The formation of endo-complexes between calixarenes and amines—a reinvestigation.
