3 papers
physics.chem-ph2026
Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes
Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covale…
physics.chem-ph2025
Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
Emmanouil Semidalas, A. Daniel Boese, Jan M. L. Martin
For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we…
physics.chem-ph2024
The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
Johannes Hoja, A. Daniel Boese
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distincti…