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 …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Inactive (PbI2)2RbCl stabilizes perovskite films for efficient solar cells
Y Zhao, F Ma, Z Qu, S Yu, T Shen, HX Deng, X Chu… - Science, 2022 - science.org
In halide perovskite solar cells the formation of secondary-phase excess lead iodide (PbI2)
has some positive effects on power conversion efficiency (PCE) but can be detrimental to …
has some positive effects on power conversion efficiency (PCE) but can be detrimental to …
Insights into the activity of single-atom Fe-NC catalysts for oxygen reduction reaction
K Liu, J Fu, Y Lin, T Luo, G Ni, H Li, Z Lin… - Nature …, 2022 - nature.com
Single-atom Fe-NC catalysts has attracted widespread attentions in the oxygen reduction
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …
Mastering the surface strain of platinum catalysts for efficient electrocatalysis
Platinum (Pt) has found wide use as an electrocatalyst for sustainable energy conversion
systems,–. The activity of Pt is controlled by its electronic structure (typically, the d-band …
systems,–. The activity of Pt is controlled by its electronic structure (typically, the d-band …
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
Microscopic simulations of electrochemical double-layer capacitors
Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …
production of electricity. They function through the adsorption of ions from an electrolyte on …
Electron-phonon interactions from first principles
F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)
High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for
accelerating materials design and discovery by the amassing tens and even hundreds of …
accelerating materials design and discovery by the amassing tens and even hundreds of …
Toxic gas molecules adsorbed on intrinsic and defective WS2: gas sensing and detection
Z Cui, K Yang, Y Shen, Z Yuan, Y Dong, P Yuan… - Applied Surface …, 2023 - Elsevier
The magnetic and electronic behaviors of four toxic gas molecules (CO, NH 3, NO, and NO
2) adsorbed on intrinsic and defective (VW/WS 2 or VS/WS 2) WS 2 are systematically …
2) adsorbed on intrinsic and defective (VW/WS 2 or VS/WS 2) WS 2 are systematically …