5.6k citations · 8.5k across the 29 of their papers we have counts for
29 papers
First-principle study of the influence of hydroxyapatite on magnesium surfaces
Anthony Veit Berg, Ablai Forster, Tim Hansson +3
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based bio…
Towards an understanding of magnesium in a biological environment: A density functional theory study
Miranda Naurin, Sally Aldhaim, Moltas Elliver +3
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids gl…
A density functional theory study of amino acids on Mg and Mg-based alloys
John Bolin, Amanda Goold, Olof Hildeberg +2
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, prov…
Nature of frontier quasi-particle states in nitrogen-base systems
Raul Quintero-Monsebaiz, Per Hyldgaard, Elsebeth Schröder
Understanding photophysical properties of DNA is important: It can help us elucidate and probe the impact of charges and free radicals in the cellular environment. For example, a p…
Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee +3
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, termed vdW-DF-ahbr,} within the non-empirical vdW-DF method [JPCM 32, 393001 (2020…
Hard and soft materials: Putting consistent van der Waals density functionals to work
Carl M. Frostenson, Erik Jedvik Granhed, Vivekanand Shukla +3
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all w…