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 …
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 …
Accurate and efficient method for many-body van der Waals interactions
An efficient method is developed for the microscopic description of the frequency-dependent
polarizability of finite-gap molecules and solids. This is achieved by combining the …
polarizability of finite-gap molecules and solids. This is achieved by combining the …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
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 …
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …
Improved density dependent correction for the description of London dispersion forces
The Tkatchenko–Scheffler method for calculating dispersion correction to standard density-
functional theory, which uses fixed neutral atoms as a reference to estimate the effective …
functional theory, which uses fixed neutral atoms as a reference to estimate the effective …
Probing van der Waals interactions at two-dimensional heterointerfaces
Abstract Two-dimensional (2D) heterostructures assembled via van der Waals (vdW)
interactions have sparked immense interest in fields from physics, to electronics …
interactions have sparked immense interest in fields from physics, to electronics …
Many-body van der Waals interactions in molecules and condensed matter
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 …
Assessing the accuracy of across-the-scale methods for predicting carbohydrate conformational energies for the examples of glucose and α-maltose
M Marianski, A Supady, T Ingram… - Journal of chemical …, 2016 - ACS Publications
A big hurdle when entering the field of carbohydrate research stems from the complications
in the analytical and computational treatment. In effect, this extremely important class of …
in the analytical and computational treatment. In effect, this extremely important class of …