Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes

Helical microtubules of graphitic carbon

Sumio Iijima · Nature · 1991 · 42.8K citations

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Room-temperature transistor based on a single carbon nanotube

Sander J. Tans, Alwin R. M. Verschueren, Cees Dekker · Nature · 1998 · 5.4K citations

Engineering, Electrical Engineering, Materials Science +12

Ab initio molecular orbital theory

J.N. Murrell · Journal of Organometallic Chemistry · 1986 · 2.2K citations

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