Concepedia

Synthesis and analysis (thermodynamic, electronic, NLO, FMO, NBO, MEP, IR, UV, NMR properties, Hirshfeld surface analysis and molecular docking) of the new Schiff base molecule: (Z)-4‑bromo-2-(((2,4-dimethoxypheny)limino)methyl)-5-fluorophenol

Meryem Evecen, Cem Cüneyt Ersanlı, Onur Erman Doĝan, İlhan Bozkurt, Erbil Ağar

Journal of Molecular Structure · 2025 · 11 citations · 76 references

DOI

Concepts

References

76

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

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<i>ORTEP</i>-3 for Windows - a version of<i>ORTEP</i>-III with a Graphical User Interface (GUI)

Louis J. Farrugia · Journal of Applied Crystallography · 1997 · 19.9K citations

, , +16

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations

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Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.8K citations

, , +14

Hirshfeld surface analysis

Mark A. Spackman, Dylan Jayatilaka · CrystEngComm · 2008 · 7.8K citations

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