Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
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 …
2D/2D Heterojunction of Ultrathin MXene/Bi2WO6 Nanosheets for Improved Photocatalytic CO2 Reduction
S Cao, B Shen, T Tong, J Fu… - Advanced Functional …, 2018 - Wiley Online Library
Exploring cheap and efficient cocatalysts for enhancing the performance of photocatalysts is
a challenge in the energy conversion field. Herein, 2D ultrathin Ti3C2 nanosheets, a kind of …
a challenge in the energy conversion field. Herein, 2D ultrathin Ti3C2 nanosheets, a kind of …
Building metal‐molecule interface towards stable and reversible Zn metal anodes for aqueous rechargeable zinc batteries
H Qin, W Kuang, N Hu, X Zhong… - Advanced Functional …, 2022 - Wiley Online Library
Aqueous zinc ion batteries (AZIBs) are receiving increasing attention for large‐scale energy
storage systems owing to their appealing features with intrinsic safety, low cost, and …
storage systems owing to their appealing features with intrinsic safety, low cost, and …
Effect of the dam** function in dispersion corrected density functional theory
It is shown by an extensive benchmark on molecular energy data that the mathematical form
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
of the dam** function in DFT‐D methods has only a minor impact on the quality of the …
Coordinatively unsaturated metal sites (open metal sites) in metal–organic frameworks: design and applications
Ü Kökçam-Demir, A Goldman, L Esrafili… - Chemical Society …, 2020 - pubs.rsc.org
Metal–organic frameworks (MOFs) can contain open metal sites (OMS) or coordinatively
unsaturated sites (CUS) or open coordination sites (OCS) when vacant Lewis acid sites on …
unsaturated sites (CUS) or open coordination sites (OCS) when vacant Lewis acid sites on …
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 …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
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 …
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …