Highlights in Computational Chemistry
Tim Clark, Paul von R. Schleyer
Springer, Jan 1, 2001 - Science - 7 pages
This volumes compiles 35 outstanding papers of the leading experts in the field aiming at inspiring, provoking, and educating present and future generations of computational chemists and at preparing them for the challenges of the 21st century. This special edition of selected papers from the famous "Journal of Molecular Modeling" - the first electronic online journal in the history of science - is devoted to the event of Paul von RaguA(c) Schleyer's 70th birthday. The papers range from the nonclassical carbocation debate through "STO-3G-lithium" on to his recent work on magnetic properties and NICS. The volume will be used as an extremely useful source for computational, theoretical and physical chemists in industrial research and academia. The readers receive free online access to the electronic supplementary material of the respective papers.
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Clark T Preface
Aubauer Ch Klapotke Th M An Experimental and Theoretical Study on the Novel Tetraphosphorus
Schulz A Triselenide Boron Triiodide P4SeBI3 Adduct
27 other sections not shown
3c2e bond acid adduct Angew angles anion antiaromatic aromatic B3LYP band basis set bond lengths bond strength calculated carbon cation CH bond charge Chem chemical shifts Chemistry complexes compounds computed conformation coordinate CORINA corresponding cryptand delocalization dendrimer density functional theory dimer distances double bond electron density electronegativity Et2O experimental Figure formation fullerene Gaussian Graphics Grignard reagents HMPA homoaromatics homobridges hydrogen initio interactions isomers kcal mol1 kJ mol"1 level of theory Lewis structures ligands LUMO method Mezey MNDO modes molecular molecules NICS values nitrogen obtained optimized geometries orbitals oxygen atoms pairs parameters phosphorus Phys planar polyene Pople proton quantum Raman reaction relative energies ring Scheme Schleyer semiempirical stability stretching force constants struc substituent sulfur superimposition surface symmetry Table tautomers theoretical tion trans transition structure ture vibrational wavenumbers