CO2 Capture and Separations Using MOFs: Computational and Experimental Studies

J Yu, LH Xie, JR Li, Y Ma, JM Seminario… - Chemical …, 2017 - ACS Publications
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 …

Recent advances in two-dimensional materials beyond graphene

GR Bhimanapati, Z Lin, V Meunier, Y Jung, J Cha… - ACS …, 2015 - ACS Publications
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 …

Dispersion-corrected mean-field electronic structure methods

S Grimme, A Hansen, JG Brandenburg… - Chemical …, 2016 - ACS Publications
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
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

J Hermann, RA DiStasio Jr, A Tkatchenko - Chemical Reviews, 2017 - ACS Publications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
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

K Berland, VR Cooper, K Lee, E Schröder… - Reports on Progress …, 2015 - iopscience.iop.org
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 …

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 …

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 …

[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 …

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

S Grimme, J Antony, S Ehrlich, H Krieg - The Journal of chemical …, 2010 - pubs.aip.org
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 …

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 …