72 citations · 179 across the 5 of their papers we have counts for
5 papers
A digital twin for a chiral sensing platform
Markus Nyman, Xavier Garcia-Santiago, Marjan Krstić +7
Nanophotonic concepts can improve many measurement techniques by enhancing and tailoring the light-matter interaction. However, the optical response of devices that implement such…
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf +4
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves…
Computation of electromagnetic properties of molecular ensembles
Ivan Fernandez-Corbaton, Carsten Rockstuhl, Wim Klopper
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete descript…
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…
Anharmonic force fields and thermodynamic functions using density functional theory
A. Daniel Boese, Wim Klopper, Jan M. L. Martin
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performanc…