Concepedia

Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Savaş Kaya, Cemal Kaya, Lei Guo, Fatma Kandemi̇rlı, Burak Tüzün, İlkay Uğurlu, Loutfy H. Madkour, Murat Saraçoğlu

Journal of Molecular Liquids · 2016 · 151 citations · 45 references

Concepts

Thiadiazole DerivativesChemical EngineeringMolecular DynamicsEngineeringCorrosionPhysical ChemistryComputational ChemistryInhibition PerformancesChemistryQuantum ChemicalChemical KineticsCorrosion Inhibition

References

45

Optimization by Simulated Annealing

Scott Kirkpatrick, C. D. Gelatt, M.P. Vecchi · Science · 1983 · 44K citations

Numerical Analysis, Large-scale Global Optimization, Computational Science +15

<b>Hard and Soft Acids and Bases</b>

Ralph G. Pearson · Journal of the American Chemical Society · 1963 · 9.9K citations

Engineering, Acid-base Chemistry, Databases +17

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.1K citations

Electrophilicity Index, Chemical Hardness, Engineering +14

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.7K citations

Engineering, Computational Chemistry, Chemistry +16

<i>Understanding Molecular Simulation: From Algorithms to Applications</i>

Daan Frenkel, Berend Smit, Mark A. Ratner · Physics Today · 1997 · 5.1K citations

Computer Simulators, Engineering, Physics +11