Concepedia

Probing the influence of defects and Si-doping in graphene sheet as an efficacious carrier for drug delivery system in gas and aqua phases - Combined DFT and classical MD simulation

Deepak Arumugam, Mohanapriya Subramani, Ravichandran Durai, Anitha Sambasivam, R. Shankar

Journal of Physics and Chemistry of Solids · 2023 · 20 citations · 63 references

DOI

Concepts

References

63

Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries

Hyuna Sung, Jacques Ferlay, Rebecca L. Siegel et al. · CA A Cancer Journal for Clinicians · 2021 · 109.5K citations · Full text

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

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VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 64.1K citations

, , +5

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 · 53.8K citations

, , +11

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 41.1K citations

, , +18