Beschreibung
This book presents 25 outstanding papers from leading experts in the field that inspire, provoke, and educate present and future generations of computational chemists and prepares them for the challenges of the 21st century. This special edition of selected papers from the Journal of Molecular Modeling - the first electronic online journal in the history of science - is devoted to the event of Paul von Ragué Schleyer's 75th birthday.
Autorenporträt
InhaltsangabeEditorial: Clark, T.: Paul von Ragué Schleyer 75th birthday Festschrift.- Original Papers: Slootweg, J.C.; Ehlers, A.W., Lammertsma, K: Valence isomerization of 2-phospha-4-silabicyclo[1.1.0] butane.-.: a high-level ab initio study.- Wu, H.-S.; Cui, X.-Y.; Qin, X.-F.: Boron nitride cages from B12N12 to B36N36: square-hexagon.- Strout, D. L.; Jiao, H.: alternants vs boron nitride tubes.- Calvete, M.J.F.; Dini, D. Hanack, M.; Sancho-García, J.C.; Chen, W.; Ji W.: Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride.- Zhang, F.-Q.; Wu, H.-S.; Xu, Y.-Y.; Li, Y.-W.; Jiao, H.: Structure and stability of neutral polyoxometalate cages (Mo2O6)m (m=1-13).- Rasul, G.; Prakash, G.K.S.; Olah, G.A.: Theoretical study of AIH2+n (n=1-7) dications.- Bickelhaupt, F.M.; Solà, M.; Fonseca Guerra, C.: Structure and bonding of methyl alkali metal molecules.- Alexandrova, A.N.; Koyle, E.; Boldyrev, A.I.: Theoretical study of hydrogenation of the doubly aromatic B7¯ cluster.- Subramanian, G.; Kitchen, D.B.: Computational approaches for modeling human intestinal absorption and permeability.- Goldfuss, B.; Schumacher, M.: Umpolung catalysts: comparative assessments on reactivities.- Kiani, F.A.; Hofmann, M.: Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates.- Sieg, S.; Stutz, B.; Schmidt, T.; Hamprecht, F.; Maier, W.F.: A QCAR-approach to materials modeling.- Alex, A.; Hänsele, E.; Clark, T.: The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations.- Chiappe, C.; Pomelli, C.S.; Lenoir, D.; Wattenbach, C.: The first intermediates in the bromination of bicyclo[3.3.1] nonylidenebicyclo[3.3.1]nonane, combination of experiments and theoretical results.- Biswas, P.K.; Niu, J.; Frederico, T.; Gogonea, V.: Numerical simulation and graphical analysis of in vitro benign tumor growth: application of single-particle state bosonicmatter equation with length scaling.- Alder, R.W.; Davis, A.P.: The design of organic catalysis for epoxidation by hydrogen peroxide.- Brown, C.A.; McKee, M.L.: Rearrangements in icosahedral boranes and carboranes revisited.- Mo, Y. Probing the nature of hydrogen bonds in DNA base pairs.- Streitwieser, A. Ion pair aggregates and reactions; experiment and theory.- Xiao, Y.; Jung, D.; Gund, T.; Malhotra, S.V.: An experimental and theoretical study of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amides Salzner, U.; Karalti, O.; Durdagi, S.: Does the donor-acceptor concept work for designing synthetic metals? III. Theoretical investigation of copolymers between quinoid acceptors and aromatic donors.- Setzer, W.N.; Rozmus, G.F.; Setzer, M.C.; Schmidt, J.M.; Vogler, B.; Reeb, S.; Jackes, B.R.; Irvine, A.K.: Bioactive principles in the bark of Pilidiostigma tropicum.- Weingart, O.; Schapiro, I.; Buss V.: Bond torsion affects the product distribution in the photoreaction of retinal model chromophores.- Koch, R.; Bruhn, T.: Theoretical 49Ti NMR chemical shifts.- Glaser, R.; Wu, H.; von Saint Paul, F.: Chemical carcinogens in non-enzymatic cytosine deamination: 3-isocyanatoacrylonitrile.- Puchta, R.; Clark, T.; Bauer, W. The formation of endo-complexes between calixarenes and amines - a reinvestigation
