485 citations · 764 across the 6 of their papers we have counts for
6 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…
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin +1
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger…
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…
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
A. Daniel Boese, Mikhal Oren, Onur Atasoylu +3
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 18…
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin +1
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important…
A fully {\it ab initio} potential curve of near-spectroscopic quality for the OH^- anion: importance of connected quadruple excitations and scalar relativistic effects
Jan M. L. Martin
A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH^{-}, including detailed calibration of both the 1-particle and n-particle basis…