25 citations · 25 across the 3 of their papers we have counts for
4 papers
Quantum Chemical Calculation of Molecules in Magnetic Field
Mihir Date, R. W. A Havenith
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and st…
Evolution of atomic optical selection rules upon gradual symmetry lowering
G. J. J. Lof, C. H. van der Wal, R. W. A. Havenith
For atoms and crystals with an ideal symmetry, the optical selection rules for electronic transitions are well covered in physics textbooks. However, in studies of material systems…
Control of Intramolecular Electron Transfer in Perylene Dihydrazides and Perylene Diimides: A Comparative Study by Time-Resolved Spectroscopy
Robin C. Döring, Eduard Baal, Malcolm A. Bartlett +4
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing dono…
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
G. A. de Wijs, R. Laskowski, P. Blaha +3
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augme…