P
Paul von Ragué Schleyer
Researcher at University of Erlangen-Nuremberg
Publications - 888
Citations - 53731
Paul von Ragué Schleyer is an academic researcher from University of Erlangen-Nuremberg. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 99, co-authored 888 publications receiving 51421 citations. Previous affiliations of Paul von Ragué Schleyer include University of Edinburgh & Yarmouk University.
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Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
TL;DR: The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately as discussed by the authors.
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Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Paul von Ragué Schleyer,Christoph Maerker,Alk Dransfeld,Haijun Jiao,Nicolaas J. R. van Eikema Hommes +4 more
TL;DR: The use of absolute magnetic shieldings, computed at ring centers with available quantum mechanics programs, are proposed as a new aromaticity/antiaromaticity criterion to establish NICS as an effective aromaticity criterion.
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Which NICS aromaticity index for planar pi rings is best
Hossein Fallah-Bagher-Shaidaei,Chaitanya S Wannere,Clemence Corminboeuf,Ralph Puchta,Paul von Ragué Schleyer +4 more
TL;DR: Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings to find the most fundamentally grounded index, NICS(0)pizz.
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Dissected Nucleus-Independent Chemical Shift Analysis of π-Aromaticity and Antiaromaticity.
Paul von Ragué Schleyer,Mariappan Manoharan,Zhi-Xiang Wang,Boggavarapu Kiran,Haijun Jiao,Ralph Puchta,Nicolaas J. R. van Eikema Hommes +6 more
TL;DR: Analysis of the basic π-aromatic (benzene) and antiaromatic systems by dissected nucleus-independent chemical shifts (NICS) shows the contrasting diatropics and paratropic effects, but also reveals subtleties and unexpected details.