Concepedia

The performance of the various semi-empirical methods MNDO, MNDO PERTCI, CNDO/S, CNDO/S PERTCI, LNDO/S and LNDO/S PERTCI for the prediction of vertical ionization energies

Reinhard Schulz, Armin Schweig, Werner Zittlau

Journal of Molecular Structure THEOCHEM · 1985 · 13 citations · 9 references

Concepts

Mndo PertciEngineeringPhysicsNatural SciencesNumerical SimulationIon StructureLndo/s PertciAtomic PhysicsCndo/s PertciComputational ChemistryQuantum ChemistryChemistryChemical KineticsIon MobilityIon Process

References

9

CNDO CI calculations on second-row molecules

Karl‐Wilhelm Schulte, Armin Schweig · Theoretical Chemistry Accounts · 1974 · 107 citations

Engineering, Natural Sciences, Computational Chemistry +5

SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

Hans‐Lothar Hase, G�nther Lauer, Karl‐Wilhelm Schulte et al. · Theoretical Chemistry Accounts · 1978 · 73 citations

Engineering, Physics, Natural Sciences +10

Theory and application of photoelectron spectroscopy. 100. Variable-temperature photoelectron spectral study of 1,3-dithiol-2-one and 4,5-disubstituted 1,3-dithiol-2-ones. Thermal generation of 1,2-dithiete, 3,4-disubstituted 1,2-dithietes, and dialkyl tetrathiooxalates

Reinhard Schulz, Armin Schweig, Klaus Hartke et al. · Journal of the American Chemical Society · 1983 · 71 citations

Organic Charge-transfer Compound, Spectroscopic Property, Photoelectron Spectroscopy +13

LNDO/S, a semiempirical SCF-CI method for the calculation of ionization potentials and electronic transition energies of valence electrons

Guenther Lauer, Karl -Wilhelm Schulte, Armin Schweig · Journal of the American Chemical Society · 1978 · 56 citations

Engineering, Theoretical Inorganic Chemistry, Altmetric Attention Score +18

All-valence-electron semiempirical self-consistent field calculations

H. H. Jaffé · Accounts of Chemical Research · 1969 · 55 citations

Altmetrics, Engineering, Physics +14