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Hace 3 días · For similar studies within organic chemistry, we have recently proposed a novel means of partitioning first-order properties of molecules in either ground or excited electronic states at the mean-field level, i.e., Hartree-Fock or Kohn-Sham density functional theory (KS-DFT) 2, 3.By rotating the canonical orbitals of standard electronic-structure simulations into a spatially localized ...
27 de jun. de 2024 · Electrons carry both spin and orbital angular momentum. The search for phenomena that generate a flow of spin angular momentum—a spin current—has led to the development of spintronics. In ...
28 de jun. de 2024 · The spin–orbit coupling (SOC) ~ S⋅L, where L and S are the orbital angular momentum (OAM) and spin operators, respectively, is an important source of spin dynamics, and understanding its...
1 de jul. de 2024 · Here we reveal a subtle competition between valley-imbalanced orbital ferromagnets and intervalley-coherent states in which electron wavefunctions in the two momentum-space valleys develop a...
5 de jul. de 2024 · The low WF endows the electride with strong electron donating ability, which can provide a range of electrons to occupy the π-orbital of N 2, resulting in lower apparent activation energy during nitrogen cracking process.
5 de jul. de 2024 · The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.
Hace 1 día · Feb. 18, 2021 — Often depicted as colorful balloons or clouds, electron orbitals provide information on the whereabouts of electrons in molecules, a bit like fuzzy snapshots. In order to ...
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