PNAS

Cartesian equivariant representations for learning and understanding molecular orbitals

Contributed by Laura Gagliardi; received April 30, 2025; accepted October 17, 2025; reviewed by Clémence Corminboeuf, Seyed Mohamad Moosavi, and Veronique Van Speybroeck This contribution is part of ...
Frontiers

CirclizePlus: using ggplot2 feature to write readable R code for circular visualization

In the R programming language, the de facto standard framework for drawing rectangular coordinates is ggplot2. The most important feature of ggplot2 is that it is object-oriented and uses the plus ...
C&EN

Computational Insights into the Effect of Ligand Redox Properties on Reductive Elimination from Au(III), Pd(II), and Pt(II) Complexes

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.organomet.4c00485. Hammett plot, correlations highlighting the ...
GitHub

Extension for Visual Studio

This extension allows to display graphical representation of C++ and C# variables during debugging. It supports Boost.Geometry and Boost.Polygon models, Boost.Variant, STL/Boost containers of values ...
C&EN

Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator

Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kottayam 686101, Kerala, India Centre for Theoretical and Computational Chemistry, St Berchmans College (Autonomous), ...
Frontiers

3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors

The scatter plot of the experimental and predicted values of the studied PGAM1 inhibitor is shown in Figure 2. It can be seen from Figure 2 that the experimental and predicted bioactivity values of ...