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Why is it wrong to use the concept of hybridization for transition metal complexes?

Why doesn't H₄O²⁺ exist?

Striking examples where Kohn-Sham orbitals clearly have no physical meaning

What happens to a radioactive carbon dioxide molecule when its carbon-14 atom decays?

How can antibonding orbitals be more antibonding than bonding orbitals are bonding?

Why does sulfur, but not oxygen, catenate?

DFT Functional Selection Criteria

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

Single-molecule magnet with electrically-controlled permeability: How does the Titan Shield from Deus Ex work?

Is there an energy cost associated with flipping the spin of an electron?

d-orbital splittings in WS2 monolayer

Why are there only 7 types of unit cells and 14 types of Bravais lattices?

Suggest methods and basis sets for a variety of systems

Are long oxygen molecules possible?

A comprehensive list of theoretical approximations that are used in computational chemistry

How to find the second order perturbation to wave function?

How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory?

What is the mathematical basis behind the Jahn-Teller effect?

Mechanistic Explanation of Circular Dichroism

Is it true that all of the physical laws and mathematics needed to describe chemistry are known?

How to think of solvated electrons?

Shape of the P1/2 Orbital

Is there a simple way to get the circular dichroism of a molecule from its structure?

Why are lithides not known?

How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?

Is there a function to approximate atomic mass from the atomic number?

What is occuring on the quantum level when a molecule rotates plane polarized light?

Observability of Orbitals and Orbital Energies

What happens chemically to 5'-radiolabeled aqueous thyroxine (thyroid prohormone) when its I-131 undergoes beta+gamma decay?

Do modern dispersion-corrected DFT methods give more accurate molecular geometries?