The quantum-chemistry tag has no wiki summary.
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Density of classical states in quantum theory
Let's first treat electrons as classical objects. I can evaluate the classical energy of each state in a configurational space (3N real numbers and, say, spins) using just Coulomb's law.
Then I ...
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Chemical reaction as state transition?
When considering diffusion of chemicals, the reaction part is business of chemical kinetics, where the relevant characteristics of different substances come from collision theory together with some ...
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catalysts as traces in a monoidal category
I was fooling around with string diagrams in a monoidal category and I was thinking about them in terms of chemical reactions. I wondered about bending a wire around and attaching it to the input of ...
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Implication of Fock matrix elements
In linear combination of atomic orbitals/molecular orbital based quantum chemistry theory, when the block of Fock matrix elements connecting occupied with virtual orbitals is zero, why does this imply ...
