J
Josep Maria Bofill
Researcher at University of Barcelona
Publications - 168
Citations - 4278
Josep Maria Bofill is an academic researcher from University of Barcelona. The author has contributed to research in topics: Potential energy surface & Saddle point. The author has an hindex of 32, co-authored 160 publications receiving 3963 citations. Previous affiliations of Josep Maria Bofill include University of Porto.
Papers
More filters
Journal ArticleDOI
Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1
TL;DR: In this paper, the reactivity of various onium salts derived from HOXt (X = A, B) was correlated with the structure of the reagents in question, and it was confirmed that the aza derivatives are more reactive than the parent benzotriazole derivatives in both activation and coupling.
Journal ArticleDOI
Updated Hessian matrix and the restricted step method for locating transition structures
TL;DR: A family of the updated Hessian matrices for locating transition structures is presented and an analysis and improvement of the restricted step algorithm described by Culot et al. is proposed.
Journal ArticleDOI
Shape and Symmetry of Heptacoordinate Transition‐Metal Complexes: Structural Trends
TL;DR: The stereochemistries of heptacoordinate transition-metal complexes are analyzed by using continuous symmetry and shape measures of their coordination spheres and shown to be helpful for detecting stereochemical trends.
Journal ArticleDOI
The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method
Josep Maria Bofill,Peter Pulay +1 more
TL;DR: In this article, full configuration interaction in the space of fractionally occupied unrestricted Hartree-Fock natural orbitals is proposed as an inexpensive alternative to the complete active space-consistent field method for ground states.
Journal ArticleDOI
Local aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1-9).
TL;DR: Because of magnetic couplings between superimposed six-membered rings in the higher members of the [n]helicenes series, it is demonstrated that the NICS indicator of aromaticity artificially increases the local aromaticity of their most external rings.