Concepedia

A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects

Fahimeh Alirezapour, Kourosh Bamdad, Azadeh Khanmohammadi, Narjes Ebrahimi

Journal of Molecular Modeling · 2022 · 24 citations · 50 references

DOI

Concepts

References

50

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Michael J. Frisch, John A. Pople, J. Stephen Binkley · The Journal of Chemical Physics · 1984 · 8.5K citations

, , +14

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

Systematic optimization of long-range corrected hybrid density functionals

Jeng‐Da Chai, Martin Head‐Gordon · The Journal of Chemical Physics · 2008 · 4.1K citations

, , +9