In reference to our paper published in the August issue 2020 of Haematologica,1 the sentence "funded by the European Union Next Generation EU, funds that finance the actions of the Recovery and Resilience Mechanism (RRM)" in the Funding was missing. We need to add it to justify the project. So the Funding paragraph should read as follows: Funding: this work was supported by grants from the Instituto de Salud Carlos III (ISCIII) of the Spanish Ministry of Economy and Competence, co-funded by European Union (FEDER) (ERDF/ESF, "A way to make Europe"/"Investing in your future" (MINECO, ISCIII) funded by the European Union Next Generation EU, funds that finance the actions of the Recovery and Resilience Mechanism (RRM) (Plan Nacional I+D+I: PI17/02172, PI21/01724, 15826/004, 41163/005 and PMP21/00015), AECC, the Madrid Autonomous Community and STARTUP2020/L2566.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Direct-dynamics simulations monitor atomic nuclei trajectories during chemical reactions, where chemical bonds are broken and new ones are formed. While they provide valuable information about the ongoing nuclear dynamics, the evolution of the chemical bonds is customarily overlooked, thus, hindering key information about the reaction mechanism. Here we examine the evolution of the chemical bonds for the three main mechanisms of the F + CHCHCl reaction using quasi-classical trajectories for the nuclei, and global natural orbitals for the electrons.
View Article and Find Full Text PDFIn recent years, Natural Orbital Functional (NOF) theory has gained increasing significance in quantum chemistry, successfully addressing one of the field's most challenging problems: providing an accurate and balanced description of systems with strong electronic correlation. The quest for NOFs that strike the delicate balance between computational tractability and predictive accuracy represents a holy grail for researchers. Today, NOFs provide an alternative formalism to both density functional and wavefunction-based methods, with their appeal rooted in a wonderfully simple conceptual framework.
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