485 citations · 557 across the 2 of their papers we have counts for
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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…