1.5k citations · 2.7k across the 11 of their papers we have counts for
11 papers
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…
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…
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…
Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods
Oleksandr A. Loboda, Grygoriy A. Dolgonos, A. Daniel Boese
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular cr…
Anharmonic force fields of perchloric acid, HClO, and perchloric anhydride, ClO. An extreme case of inner polarization
A. Daniel Boese, Jan M. L. Martin
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO, and perchloric anhydride, ClO…
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force f…