Concepedia

A density functional theory study on detection of amphetamine drug by silicon carbide nanotubes

Yu‐Ping Yang, Aili Sun, Majid Eslami

Physica E Low-dimensional Systems and Nanostructures · 2020 · 33 citations · 45 references

DOI

Concepts

References

45

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

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry · 2007 · 6.1K citations

, , +6

Accurate description of van der Waals complexes by density functional theory including empirical corrections

Stefan Grimme · Journal of Computational Chemistry · 2004 · 5.2K citations

, , +17

Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

Maurizio Cossi, Vincenzo Barone, Roberto Cammi et al. · Chemical Physics Letters · 1996 · 3.4K citations

, , +17