The BDF (Beijing Density Functional) program package is in the first place a platform for theoretical and methodological developments, standing out particularly in relativistic quantum chemical methods for chemistry and physics of atoms, molecules, and periodic solids containing heavy elements. These include the whole spectrum of relativistic Hamiltonians and their combinations with density functional theory for the electronic structure of ground states as well as time-dependent and static density functional linear response theories for electronically excited states and electric/magnetic properties. However, not to be confused by its name, BDF nowadays comprises also of standard and novel wave function-based correlation methods for the ground and excited states of strongly correlated systems of electrons [e.g., multireference configuration interaction, static–dynamic–static configuration interaction, static–dynamic–static second-order perturbation theory, n-electron valence second-order perturbation theory, iterative configuration interaction (iCI), iCI with selection plus PT2, and equation-of-motion coupled-cluster]. Additional features of BDF include a maximum occupation method for finding excited states of Hartree–Fock/Kohn–Sham (HF/KS) equations, a very efficient localization of HF/KS and complete active space self-consistent field orbitals, and a unique solver for exterior and interior roots of large matrix eigenvalue problems.
Rechargeable
magnesium batteries (RMBs) are considered as one of
the most promising next-generation secondary batteries due to their
low cost, safety, dendrite-free nature, as well as high volumetric
energy density. However, the lack of suitable cathode material and
electrolyte is the greatest challenge facing practical RMBs. Herein,
a hybrid electrolyte MgCl2/AlCl3/Mg(TFSI)2 (MACT) in dimethyl ether (DME) is developed and exhibits
excellent electrochemical performance. The high ionic conductivity
(6.82 mS cm–1) and unique solvation structure of
[Mg2(μ-Cl)2(DME)4]2+ promote the fast Mg kinetics and favorable thermodynamics in hybrid
Mg salts and DME electrolyte, accelerating mass transport and the
charge transfer process. Therefore, the great rate capability can
be realized both in symmetric Mg/Mg cell and in CuS/Mg full cell.
Harata–Kodaka’s
rule predicting the induced chirality
of the guest molecules by cyclodextrins has been discovered in the
1970–1990s, yet its ability to control the supramolecular handedness
of self-assembled structures has not been sufficiently recognized.
Here we show that in a coordinating self-assembly system that is able
to form racemic cone shells symmetry breaking occurs if the ligand
is prethreaded into α-cyclodextrin prior to metal ion addition,
and the handedness of cone shells can be rationally manipulated by
creating the two scenarios of the Harata–Kadaka rule through
controlling the host–guest dynamics. Since the coordination
complexes have strong self-assembling ability, the coordinating ligand
would dethread from the cavity of α-cyclodextrin but leaving
the induced chirality to the coordinating self-assembly, thus catalyzing
symmetry breaking. This work reveals that the dynamic factors such
as concentration and molar ratio may play important roles in symmetry
breaking at the supramolecular level. The current strategy provides
a promising method for the symmetry breaking and manipulation of the
handedness of self-assembled materials formed by achiral molecules.
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