About us Pricing ContactSubscribe

article

A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

Chemical Physics Letters · 1985 · Vol. 122(3) · pp. 264–270

John D. Head✉(University of Guelph)Michael C. Zerner(University of Florida)

View via DOI Publisher page

Advanced Chemical Physics Studies Chemical Thermodynamics and Molecular Structure Molecular spectroscopy and chiralityBroyden–Fletcher–Goldfarb–Shanno algorithmSaddle pointSimple (philosophy)Energy minimizationComputer scienceApplied mathematicsQuasi-Newton methodScheme (mathematics)SaddlePoint (geometry)

Citations

994

FWCI

2.58

field-weighted impact

References

8

Percentile

89%

vs. same field & year

Citations per year

Cited by

The role of magnetite/graphene oxide nano-composite as a high-efficiency adsorbent for removal of phenazopyridine residues from water samples, an experimental/theoretical investigation

Journal of Molecular Liquids · 2019 · 392 citations

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI<sub>3</sub>-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

ACS Omega · 2022 · 519 citations

References

Conditioning of quasi-Newton methods for function minimization

Mathematics of Computation · 1970 · 3,602 citations

A family of variable-metric methods derived by variational means

Mathematics of Computation · 1970 · 3,092 citations

Citation Network

How this paper connects to the literature. Drag to explore, click any node to open that paper.