Concepedia

Unravelling the Synthetic Mimic, Spectroscopic Insights, and Supramolecular Crystal Engineering of an Innovative Heteronuclear Pb(II)-Salen Cocrystal: An Integrated DFT, QTAIM/NCI Plot, NLO, Molecular Docking/PLIP, and Antibacterial Appraisal

Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Burak Tüzün, Antonio Frontera, Rosa M. Gomila, Sourav Roy, Kalipada Bankura

Journal of Inorganic and Organometallic Polymers and Materials · 2022 · 48 citations · 110 references

DOI

Concepts

References

110

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

<i>OLEX2</i>: a complete structure solution, refinement and analysis program

Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography · 2009 · 31.6K citations

, , +16

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15

Synthesis, structure, and spectroscopic properties of copper(<scp>II</scp>) compounds containing nitrogen–sulphur donor ligands; the crystal and molecular structure of aqua[1,7-bis(N-methylbenzimidazol-2′-yl)-2,6-dithiaheptane]copper(<scp>II</scp>) perchlorate

Anthony W. Addison, T. Nageswara Rao, J. Reedijk et al. · Journal of the Chemical Society Dalton Transactions · 1984 · 9.3K citations

, , +14

Accurate Coulomb-fitting basis sets for H to Rn

Florian Weigend · Physical Chemistry Chemical Physics · 2006 · 8.8K citations

, , +12