103 citations · 206 across the 6 of their papers we have counts for
6 papers
Density functional benchmark for quadruple hydrogen bonds
Usman Ahmed, Mikael P. Johansson, Susi Lehtola +1
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with…
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…
Current density, current-density pathways and molecular aromaticity
Maria Dimitrova, Dage Sundholm
Current densities are induced in the electronic structure of molecules when they are exposed to external magnetic fields. Aromatic molecular rings sustain net diatropic ring curren…
Spatial contributions to nuclear magnetic shieldings
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast +3
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation…
Benchmarking magnetizabilities with recent density functionals
Susi Lehtola, Maria Dimitrova, Heike Fliegl +1
We have assessed the accuracy for magnetic properties of a set of 51 density functional approximations, including both recently published as well as already established functionals…
Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields
Susi Lehtola, Maria Dimitrova, Dage Sundholm
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified ve…