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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 …
Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
Utilizing the oxygen-atom trap** effect of Co3O4 with oxygen vacancies to promote chlorite activation for water decontamination
Heterogeneous high-valent cobalt-oxo [≡ Co (IV)= O] is a widely focused reactive species in
oxidant activation; however, the relationship between the catalyst interfacial defects and≡ …
oxidant activation; however, the relationship between the catalyst interfacial defects and≡ …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Revealing the Generation of High-Valent Cobalt Species and Chlorine Dioxide in the Co3O4-Activated Chlorite Process: Insight into the Proton Enhancement Effect
R Su, N Li, Z Liu, X Song, W Liu, B Gao… - Environmental …, 2023 - ACS Publications
A Co3O4-activated chlorite (Co3O4/chlorite) process was developed to enable the
simultaneous generation of high-valent cobalt species [Co (IV)] and ClO2 for efficient …
simultaneous generation of high-valent cobalt species [Co (IV)] and ClO2 for efficient …
Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are
potentially scalable, easy to prepare and functionalize for many applications ranging from …
potentially scalable, easy to prepare and functionalize for many applications ranging from …
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM)
dataset that contains the structural and electronic information of 59,783 low-and high-energy …
dataset that contains the structural and electronic information of 59,783 low-and high-energy …