803 citations · 3.1k across the 40 of their papers we have counts for
40 papers
Van der Waals Density Functional for Molecular Crystals
Trevor Jenkins, Kristian Berland, Timo Thonhauser
Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recen…
Discovering Ferroelectric Plastic (Ionic) Crystals in the Cambridge Structural Database: Database Mining and Computational Assessment
Elin Dypvik Sødahl, Seyedmojtaba Seyedraoufi, Carl Henrik Görbitz +1
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial…
Database mining and first-principles assessment of organic proton-transfer ferroelectrics
Seyedmojtaba Seyedraoufi, Elin Dypvik Sødahl, Carl Henrik Görbitz +1
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism o…
Purcell-induced suppression of superradiance for molecular overlayers on noble atom surfaces
Johannes Fiedler, Kristian Berland, Stefan Yoshi Buhmann
We study the impact of an environment on the electromagnetic responses of a molecule in the presence of a dielectric medium. By applying the dipole-dipole coupling between the mole…
Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
S. Seyedraoufi, Kristian Berland
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density fu…
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Kristian Berland, Ole Martin Løvvik, Rasmus Tranås
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimatio…