L
Lothar Schäfer
Researcher at University of Arkansas
Publications - 204
Citations - 4439
Lothar Schäfer is an academic researcher from University of Arkansas. The author has contributed to research in topics: Ab initio & Gas electron diffraction. The author has an hindex of 35, co-authored 204 publications receiving 4375 citations.
Papers
More filters
Journal ArticleDOI
The ab initio gradient revolution in structural chemistry: The importance of local molecular geometries and the efficacy of joint quantum mechanical and experimental procedures
TL;DR: In this article, the use of ab initio gradient calculations to determine structural information is reviewed, and the significance of local geometries is discussed, as well as applications of calculated structural data in interpreting experimental results in microwave spectroscopy and electron diffraction are discussed.
Journal ArticleDOI
Investigations concerning the apparent contradiction between the microwave structure and the ab initio calculations of glycine
Harrell Sellers,Lothar Schäfer +1 more
Journal ArticleDOI
Ab initio studies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptide N‐acetyl‐N′‐methyl glycyl amide and the significance of local geometries for peptide structures
TL;DR: In this article, the molecular structures of four conformations of N−acetyl−N′−methyl glycyl amide were refined by geometrically unconstrained ab initio gradient relaxation on the 4-21G level.
Journal ArticleDOI
Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' [G = gauche, T = trans] sequences
Seiji Tsuzuki,Lothar Schäfer,Hitoshi Goto,Eluvathingal D. Jemmis,Haruo Hosoya,Khamis Siam,Kazutoshi Tanabe,Eiji Osawa +7 more
TL;DR: In this paper, the energy of rotational isomers of n-alkanes is largely determined by the number of individual gauche bonds (G), and the energy is increased by inserting a trans bond (T) between two consecutive G bonds of the same sign.
Journal ArticleDOI
CH bond length variations due to the intramolecular environment: a comparison of the results obtained by the method of isolated CH stretching frequencies and by ab initio gradient calculations
TL;DR: In this paper, two approaches, one experimental and the other theoretical, to the elucidation of CH bond length variation due to the intramolecular environment are compared, one based on the concept of isolated CH stretching frequencies while the other involves the ab initio gradient procedure.