activity
20172020
most citedDensity Functional Theory is Not Straying from the Path toward the Exact Functional

85 citations · 119 across the 5 of their papers we have counts for

collaborators

5 papers

q-bio.PE2020

Survival of the cheapest: How proteome cost minimization drives evolution

Kasper P. Kepp

Darwin's theory of evolution emphasized that positive selection of functional proficiency provides the fitness that ultimately determines the structure of life, a view that has dom…

physics.chem-ph2020★ 9 cited

Using Electronegativity and Hardness to Test Density Functional Universality

Klaus A. Moltved, Kasper P. Kepp

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imb…

physics.bio-ph2019★ 24 cited

Transient hydrophobic exposure in the molecular dynamics of Abeta peptide at low water concentration

Rukmankesh Mehra, Kasper P. Kepp

Abeta is a disordered peptide central to Alzheimer's Disease. Aggregation of Abeta has been widely explored, but its molecular crowding less so. The synaptic cleft where Abeta loca…

physics.chem-ph2017★ 1 cited

Energy vs. density on paths toward more exact density functionals

Kasper Planeta Kepp

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Her…

physics.chem-ph2017★ 85 cited

Density Functional Theory is Not Straying from the Path toward the Exact Functional

Kasper Planeta Kepp

Recently (Science, 355, 6320, 2017, 49-52) it was argued that density functionals stray from the path towards exactness due to errors in densities (ρ) of 14 atoms and ions computed…