First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …
Density-Functional Theory with Screened van der Waals Interactions for the Modeling<? format?> of Hybrid Inorganic-Organic Systems
The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are
intimately linked to their interface geometry. Here we show that the inclusion of the many …
intimately linked to their interface geometry. Here we show that the inclusion of the many …
The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
The description of electrode-electrolyte interfaces is based on the concept of the formation of
an electric double layer. This concept was derived from continuum theories extended by …
an electric double layer. This concept was derived from continuum theories extended by …
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
The method proposed by Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
Reconciling the experimental and computational hydrogen evolution activities of Pt (111) through DFT-based constrained MD simulations
R Kronberg, K Laasonen - ACS Catalysis, 2021 - ACS Publications
The computational hydrogen evolution activity of Pt (111) remains controversial due to
apparent discrepancies with experiments concerning rate-determining activation free …
apparent discrepancies with experiments concerning rate-determining activation free …
Adsorption of single Li and the formation of small Li clusters on graphene for the anode of lithium-ion batteries
We analyzed the adsorption of Li on graphene in the context of anodes for lithium-ion
batteries (LIBs) using first-principles methods including van der Waals interactions. We …
batteries (LIBs) using first-principles methods including van der Waals interactions. We …
The structure of water at a Pt (111) electrode and the potential of zero charge studied from first principles
The structure of a liquid water layer on Pt (111) has been studied by ab initio molecular
dynamics simulations based on periodic density functional theory calculations. First the …
dynamics simulations based on periodic density functional theory calculations. First the …
Many-body van der Waals interactions in molecules and condensed matter
RA DiStasio, VV Gobre… - Journal of Physics …, 2014 - iopscience.iop.org
This work reviews the increasing evidence that many-body van der Waals (vdW) or
dispersion interactions play a crucial role in the structure, stability and function of a wide …
dispersion interactions play a crucial role in the structure, stability and function of a wide …