Concepedia

Model parametric Hamiltonians and bonding theoretical tools in simulation of catalytic reaction steps. Hydrotreatment of oil components

Fernando Ruette, Flor Marina Poveda, Aníbal Sierraalta, Morella Sánchez, Eloy Nouel Rodríguez-Arias

Journal of Molecular Catalysis A Chemical · 1997 · 14 citations · 57 references

DOI

Concepts

References

57

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

Robert S. Mulliken · The Journal of Chemical Physics · 1955 · 2K citations

, , +12

Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method

Richard C. Bingham, Michael J. S. Dewar, Donald H. Lo · Journal of the American Chemical Society · 1975 · 1.6K citations

, , +10

The characterization of atomic interactions

R. F. W. Bader, Hanno Essén · The Journal of Chemical Physics · 1984 · 1.6K citations

, , +15

Calculation of the average properties of atoms in molecules. II

Friedrich Biegler‐König, Richard F. W. Bader, Ting‐Hua Tang · Journal of Computational Chemistry · 1982 · 1.3K citations

, , +17

Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity

R. F. W. Bader, Preston J. MacDougall, C. D. H. LAU · Journal of the American Chemical Society · 1984 · 583 citations

, , +11