Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity

by Donghai Yu, Chunying Rong, Tian Lu, Frank De Proft, Shubin Liu
Published 2018-12-01

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

by Tatiana Woller, Paul Geerlings, Frank De Proft, Benoît Champagne, Mercedes Alonso
Published 2018-06-01

Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels

by Ruben Van Lommel, Wim M. De Borggraeve, Frank De Proft, Mercedes Alonso
Published 2021-07-01

Special Collection: Computational Chemistry

by Prof. Dr. Miquel Solà, Prof. Dr. Frank De Proft, Prof. Dr. F. Matthias Bickelhaupt
Published 2019-07-01

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

by Xavier Deraet, Tatiana Woller, Ruben Van Lommel, Prof. Frank De Proft, Prof. Guido Verniest, Prof. Mercedes Alonso
Published 2019-06-01