Concepedia

Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method

Ferenc T�r�k, �gnes Heged�s, P�ter Pulay

Theoretical Chemistry Accounts · 1973 · 16 citations · 20 references

DOI

Concepts

References

20

<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

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PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

Wilfried Meyer · The Journal of Chemical Physics · 1973 · 1K citations

, , +17

Rapid geometry optimization for semi-empirical molecular orbital methods

James McIver, Andrew Komornicki · Chemical Physics Letters · 1971 · 343 citations

, , +12

Microwave spectra of isotopic pyrroles. Molecular structure, dipole moment, and 14N quadrupole coupling constants of pyrrole

Use Nygaard, Jørgen Tormod Nielsen, Jørgen Kirchheiner et al. · Journal of Molecular Structure · 1969 · 284 citations

, , +11

Complete determination of the structure of pyridine by microwave spectra

Børge Bak, Lise Hansen‐Nygaard, John Rastrup-Andersen · Journal of Molecular Spectroscopy · 1958 · 234 citations

, , +13