van der Waals forces in density functional theory: a review of the vdW-DF method
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
Hydrogen-bonded small-molecular crystals yielding strong ferroelectric and antiferroelectric polarizations
S Horiuchi, S Ishibashi - Journal of the Physical Society of Japan, 2020 - journals.jps.jp
The development of organic ferroelectrics and antiferroelectrics with significantly improved
performances has recently increased. Their attractive features are environmentally benign …
performances has recently increased. Their attractive features are environmentally benign …
Small-molecule adsorption in open-site metal–organic frameworks: a systematic density functional theory study for rational design
Using density functional theory, we systematically compute and investigate the binding
enthalpies of 14 different small molecules in a series of isostructural metal–organic …
enthalpies of 14 different small molecules in a series of isostructural metal–organic …
Next-generation nonlocal van der Waals density functional
D Chakraborty, K Berland… - Journal of Chemical …, 2020 - ACS Publications
The fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
Ferroelectricity in organic materials: from materials characteristics to de novo design
H Liu, Y Ye, X Zhang, T Yang, W Wen… - Journal of Materials …, 2022 - pubs.rsc.org
Supramolecular chemistry exploits weak, reversible interactions to form complex structures
from simple components, which offers a solution for designing new ferroelectric materials …
from simple components, which offers a solution for designing new ferroelectric materials …
Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects
Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has
been applied to describing a wide range of dispersion-bound systems, we explore the …
been applied to describing a wide range of dispersion-bound systems, we explore the …
Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
We review the screening nature and many-body physics foundation of the van der Waals
density functional (vdW-DF) method [Berland K et al 2015 Rep. Prog. Phys. 78 066501], a …
density functional (vdW-DF) method [Berland K et al 2015 Rep. Prog. Phys. 78 066501], a …
Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals
The lattice dynamics of potassium dihydrogen phosphate (KDP) and its deuterated analog
DKDP was studied via first-principles DFT calculations. A thorough assessment of the quality …
DKDP was studied via first-principles DFT calculations. A thorough assessment of the quality …
Exploring short strong hydrogen bonds engineered in organic acid molecular crystals for temperature dependent proton migration behaviour using single crystal …
Seven multi-component molecular crystals containing O–H⋯ O/O+–H⋯ O− and N+–H⋯ O−
short strong hydrogen bonds (SSHBs) have been engineered by combining substituted …
short strong hydrogen bonds (SSHBs) have been engineered by combining substituted …
Reversible Thermosalient Effect of N′-2-Propylidene-4-hydroxybenzohydrazide Accompanied by an Immense Negative Compressibility: Structural and Theoretical …
The temperature-induced reversible phase transition of N′-2-propylidene-4-
hydroxybenzohydrazide from the polymorphic Form II to Form III, and vice versa, is …
hydroxybenzohydrazide from the polymorphic Form II to Form III, and vice versa, is …