Concepedia

Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses

Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood

Journal of Molecular Liquids · 2020 · 143 citations · 38 references

DOI

Concepts

References

38

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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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

Psi4: an open‐source <i>ab initio</i> electronic structure program

Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 1.1K citations

, , +17

Can (semi)local density functional theory account for the London dispersion forces?

Sándor Kristyán, Péter Pulay · Chemical Physics Letters · 1994 · 1K citations

, , +13

Symmetry‐adapted perturbation theory of intermolecular forces

Krzysztof Szalewicz · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 687 citations

, , +12