Highlights in Computational Chemistry II: Special Reprint Edition of Selected Papers Published in the Journal of Molecular Modeling on the Occasion of

ISBN-13: 9783540375920 / Angielski / Twarda / 2006 / 194 str.

Tim Clark

Opis

Paul von Rague 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.

Spis treści

Editorial: 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

O autorze

Tim Clark ist der Kopf der Community BusinessModel-You.com. Der Trainer und Unternehmer ist zurzeit Gastprofessor an der University of Tsukuba in Tokio.

Blurb

This volume contains twenty-five outstanding papers from leading experts in the field that aim to inspire, provoke, and educate present and future generations of computational chemists and to prepare 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. The contributors to this issue, among others the nobel laureate G.A. Olah, come from many different phases of the career of Paul von Ragué Schleyer, one of the most remarkable and innovative chemists of the 20th and 21st centuries. The papers demonstrate the progress of computational chemistry since the last volume was published five years ago and underline the contributions that the Schleyer school has made to many branches of science. The volume will be used as an extremely useful source for computational, theoretical and physical chemists in industrial research and academia. Readers receive free online access to the electronic supplementary material of the respective papers.