CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
This Review focuses on research oriented toward elucidation of the various aspects that
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …
Recent advances in two-dimensional materials beyond graphene
The isolation of graphene in 2004 from graphite was a defining moment for the “birth” of a
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
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 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 …
van der Waals density functional made accurate
I Hamada - Physical Review B, 2014 - APS
I propose a van der Waals density functional (vdW-DF) that improves upon the description of
energetics and geometries of molecules, solids, and adsorption systems over the original …
energetics and geometries of molecules, solids, and adsorption systems over the original …
Density functional theory with London dispersion corrections
S Grimme - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are
reviewed. The focus is on computationally efficient methods for large systems that do not …
reviewed. The focus is on computationally efficient methods for large systems that do not …
[HTML][HTML] Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
J Klimeš, A Michaelides - The Journal of chemical physics, 2012 - pubs.aip.org
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
GX Zhang, AM Reilly, A Tkatchenko… - New Journal of …, 2018 - iopscience.iop.org
Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …
represents an important source of information for understanding DFAs and how to improve …