molecular orbital (HOMO). This theorem is named after Tjalling Koopmans, who published this result in 1934 for atoms. Koopmans' theorem is exact in the context...

identically distributed data using a fixed number of values. (Pitman–Koopman–Darmois theorem) Exponential families have conjugate priors, an important property...

Koopmans's early works on the Hartree–Fock theory are associated with the Koopmans' theorem, which is very well known in quantum chemistry. Koopmans was...

economist and Nobel Laureate Koopmans' theorem, a quantum chemistry theorem published by Tjalling Koopmans Koopman Koopmans at the Database of Surnames...

orbital energies εi, in general, have little physical meaning (see Koopmans' theorem). The sum of the orbital energies is related to the total energy as...

This is the paper in which the Pitman–Koopman theorem, sometimes called the Pitman–Koopman–Darmois theorem, appeared. "The axioms and algebra of intuitive...

energies can come from calculations or directly from experiment via Koopmans' theorem. This is done by using the symmetry of the molecules and orbitals...

Diels–Alder reaction Electron configuration Klopman–Salem equation Koopmans' theorem Ligand Woodward–Hoffmann rules Griffith, J. S.; Orgel, L. E. (1957)...

quasiparticle electronic structure of a system, and there is no Koopmans' theorem holding for Kohn–Sham energies, as there is for Hartree–Fock energies...

level of approximation, where the ionization energy is provided by Koopmans' theorem, which involves the highest occupied molecular orbital or "HOMO" and...

corresponding eigenvalues are interpreted as ionization potentials via Koopmans' theorem. In this case, the term eigenvector is used in a somewhat more general...

ultraviolet photoelectron spectra of many molecules. While this is true if Koopmans' theorem is applied to localized hybrids, quantum mechanics requires that the...

molecular orbital (HOMO). This theorem is named after Tjalling Koopmans, who published this result in 1934. Koopmans became a Nobel laureate in 1975...

Pitman-Koopman theorem Bertha Koopman (married name Bertha Frensel Wegener; 1874–1953), Dutch composer and music educator Bram Koopman (1917–2008), Dutch...

weak* topology. GNS construction Stinespring factorization theorem Gelfand–Raikov theorem Koopman operator Tannaka–Krein duality I. M. Gelfand, M. A. Naimark...

give rise to many so-called post-Hartree–Fock methods. The variational theorem states that for a time-independent Hamiltonian operator, any trial wave...

Ionization energies are linked approximately to orbital energies by Koopmans' theorem. While the agreement between these two values can be close for some...

The Ramsey–Cass–Koopmans model (also known as the Ramsey growth model or the neoclassical growth model) is a foundational model in neoclassical economics...

ion in either the ground state or an excited state. According to Koopmans' theorem, each such ionization energy may be identified with the energy of...

kJ/mol). The predicted molecular orbital energies as stipulated by Koopmans' theorem correlate with photoelectron spectroscopy. The Hückel delocalization...

energy, so that any predictions for the ionization potential based on Koopmans' theorem are poor. Further, the LDA provides a poor description of electron-rich...

} and is conventionally called the partition function. (The Pitman–Koopman theorem states that the necessary and sufficient condition for a sampling distribution...

In physics, Liouville's theorem, named after the French mathematician Joseph Liouville, is a key theorem in classical statistical and Hamiltonian mechanics...

The Ehrenfest theorem, named after Austrian theoretical physicist Paul Ehrenfest, relates the time derivative of the expectation values of the position...

geometry. This work, also introducing a preliminary form of the Nash–Moser theorem, was later recognized by the American Mathematical Society with the Leroy...

In probability theory, Isserlis's theorem or Wick's probability theorem is a formula that allows one to compute higher-order moments of the multivariate...

theorem (proof theory) Deduction theorem (logic) Diaconescu's theorem (mathematical logic) Easton's theorem (set theory) Erdős–Dushnik–Miller theorem...

in modern ergodic theory, including the proof of his mean ergodic theorem. The Koopman–von Neumann treatment was further developed over the time by Mário...

state, while the HOMO-1 is a single degenerate state. By invoking Koopman's theorem, one can predict that there would be two distinct peaks in the ionization...

State University. The Nobel Memorial Prize, which he shared with Tjalling Koopmans, was given "for their contributions to the theory of optimum allocation...