Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Exploring Coordination of Neodymium in Ionic Liquid: Insights to Guide Sustainable Recovery
Neodymium is a critical metal essential for advancing sustainable clean energy
technologies, as it is a crucial component in the manufacturing of NdFeB permanent …
technologies, as it is a crucial component in the manufacturing of NdFeB permanent …
Late-stage diversification of indole skeletons through nitrogen atom insertion
Compared with peripheral late-stage transformations mainly focusing on carbon–hydrogen
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Carbene-stabilized enantiopure heterometallic clusters featuring EQE of 20.8% in circularly-polarized OLED
XH Ma, J Li, P Luo, JH Hu, Z Han, XY Dong… - Nature …, 2023 - nature.com
Bright and efficient chiral coinage metal clusters show promise for use in emerging circularly
polarized light-emitting materials and diodes. To date, highly efficient circularly polarized …
polarized light-emitting materials and diodes. To date, highly efficient circularly polarized …
Single platinum atoms immobilized on an MXene as an efficient catalyst for the hydrogen evolution reaction
Single-atom catalysts offer a pathway to cost-efficient catalysis using the minimal amount of
precious metals. However, preparing and kee** them stable during operation remains a …
precious metals. However, preparing and kee** them stable during operation remains a …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
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 …
Photoinduced inverse vulcanization
The inverse vulcanization (IV) of elemental sulfur to generate sulfur-rich functional polymers
has attracted much recent attention. However, the harsh reaction conditions required, even …
has attracted much recent attention. However, the harsh reaction conditions required, even …