T
Thomas Bally
Researcher at University of Fribourg
Publications - 171
Citations - 4296
Thomas Bally is an academic researcher from University of Fribourg. The author has contributed to research in topics: Radical ion & Excited state. The author has an hindex of 34, co-authored 171 publications receiving 4086 citations. Previous affiliations of Thomas Bally include University of Queensland & University of Wisconsin-Madison.
Papers
More filters
Journal ArticleDOI
Incorrect dissociation behavior of radical ions in density functional calculations
Thomas Bally,G. Narahari Sastry +1 more
TL;DR: The current lineup of popular density functional theories, in particular those based on Becke's exchange functionals, fail to predict a correct dissociation behavior in radical ions where charge and spin must be separated (model: H2•+) or where both must be localized on one fragment (Model: He2•+) as discussed by the authors.
Journal ArticleDOI
Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
TL;DR: It is demonstrated, on a test set of 80 conformationally stable molecules of various kinds carrying different functional groups, that, in contrast to what is claimed in the literature, large basis sets are not needed to obtain rather accurate predictions of (1)H NMR chemical shifts by quantum chemical calculations.
Journal ArticleDOI
Cyclotrisilane (R2Si)3 and disilene (R2Si:SiR2) system: synthesis and characterization
Journal ArticleDOI
Quantum-chemical simulation of 1H NMR spectra. 2. Comparison of DFT-based procedures for computing proton-proton coupling constants in organic molecules.
Thomas Bally,Paul R. Rablen +1 more
TL;DR: It is found that, if one uses core-augmented basis sets and allows for linear scaling of the raw results, calculations of only the Fermi contact term yield more accurate predictions than calculations where all four terms that contribute to J(H-H) are evaluated.
Journal ArticleDOI
The C7H6 Potential Energy Surface Revisited: Relative Energies and IR Assignment
TL;DR: In this paper, the geometries and force fields of phenylcarbene and cycloheptatrienylidene (CHT) in their singlet and triplet electronic states as well as of CHTE and bicyclo[4.1.0]heptatriene and the transition states for the formation and decay of the latter were evaluated by various methods.