Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
Retrospective on a decade of machine learning for chemical discovery
Standfirst Over the last decade, we have witnessed the emergence of ever more machine
learning applications in all aspects of the chemical sciences. Here, we highlight specific …
learning applications in all aspects of the chemical sciences. Here, we highlight specific …
The structural origin of chiroptical properties in perovskite nanocrystals with chiral organic ligands
The authors investigate how chiral ligands attached to perovskite nanocrystal (PNC)
surfaces structurally distort the perovskite lattice. Chiral electro‐optical properties of the …
surfaces structurally distort the perovskite lattice. Chiral electro‐optical properties of the …
Density functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of
phenomena in matter. Popular density-functional methods that treat vdW interactions use …
phenomena in matter. Popular density-functional methods that treat vdW interactions use …
Understanding non-covalent interactions in larger molecular complexes from first principles
Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
Universal pairwise interatomic van der Waals potentials based on quantum Drude oscillators
Repulsive short-range and attractive long-range van der Waals (vdW) forces play an
appreciable role in the behavior of extended molecular systems. When using empirical force …
appreciable role in the behavior of extended molecular systems. When using empirical force …
The role of precursor states in the stereo-dynamics of elementary processes
The present perspective review focuses on the role of the precursor state, controlling the
dynamical evolution of elementary processes, whose structure and stability are often difficult …
dynamical evolution of elementary processes, whose structure and stability are often difficult …
van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z= 1) to Oganesson (Z= 118)
Reliable numerical values of van der Waals (vdW) radii are required for constructing
empirical force fields, vdW-inclusive density functional, and quantum-chemical methods, as …
empirical force fields, vdW-inclusive density functional, and quantum-chemical methods, as …
On the theoretical quantification of radii of atoms in molecules
Despite the fundamental importance of radii of atoms in molecules for numerous
applications in physics and chemistry, comprehensive methods for their theoretical …
applications in physics and chemistry, comprehensive methods for their theoretical …
Fine-structure constant connects electronic polarizability and geometric van-der-Waals radius of atoms
The fine-structure constant (FSC) measures the coupling strength between photons and
charged particles and is more strongly associated with quantum electrodynamics than with …
charged particles and is more strongly associated with quantum electrodynamics than with …