Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Overview of attention for article published in Journal of Chemical Physics, August 2021

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In the top 5% of all research outputs scored by Altmetric
High Attention Score compared to outputs of the same age (93rd percentile)
High Attention Score compared to outputs of the same age and source (99th percentile)

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blogs: 2 blogs
twitter: 26 X users

facebook: 1 Facebook page
wikipedia: 1 Wikipedia page

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mendeley: 439 Mendeley

So far, Altmetric has seen 5 posts from 2 blogs.

Electronic structure of substituted catecholate complexes of hexacoordinated silicon: a quantum chemical study

Computational Chemistry Daily, 15 Jul 2022

link.springer.com - Anionic complexes LSi(CatR)2 (L is a chelate N-methyl-N-(acetamido)methyl-C,O group or (2-oxo-1-hexahydroazep…

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Computational Chemistry Daily, 08 Jul 2022

nature.com - Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a…

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches

Computational Chemistry Daily, 26 May 2022

link.springer.com - Accurately predicting free energy differences is essential in realizing the full potential of rational drug…

A benchmark dataset for Hydrogen Combustion

Computational Chemistry Daily, 20 May 2022

nature.com - The generation of reference data for deep learning models is challenging for reactive systems, and more so for…

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