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Highlights in Computational Chemistry II

Special reprint edition of selected papers published in the Journal of Molecular Modeling on the occasion of Professor Paul von Ragué Schleyer's 75th Birthday. - Previously published in hardcover
BuchKartoniert, Paperback
194 Seiten
Englisch
Springererschienen am23.08.2016Softcover reprint of the original 1st ed. 2006
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. This Festschrift provides a Festschrift honoring Paul was overwhelming.mehr
Verfügbare Formate
BuchGebunden
EUR106,99
BuchKartoniert, Paperback
EUR106,99

Produkt

KlappentextPaul 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. This Festschrift provides a Festschrift honoring Paul was overwhelming.
Zusammenfassung
Details
ISBN/GTIN978-3-662-51815-1
ProduktartBuch
EinbandartKartoniert, Paperback
Verlag
Erscheinungsjahr2016
Erscheinungsdatum23.08.2016
AuflageSoftcover reprint of the original 1st ed. 2006
Seiten194 Seiten
SpracheEnglisch
Gewicht543 g
IllustrationenVI, 194 p.
Artikel-Nr.43959733

Inhalt/Kritik

Inhaltsverzeichnis
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.mehr