Concepedia

Study of the torsional potential energies of 2-methylpropane, n-butane, and 2-methylbutane with high-level ab initio calculations

Mohammad Hafezi, Farhad Sharif

Journal of Molecular Structure THEOCHEM · 2007 · 16 citations · 28 references

DOI

Concepts

References

28

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern et al. · The Journal of Chemical Physics · 1998 · 2.9K citations

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Gaussian-3 theory using reduced Mo/ller-Plesset order

Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari et al. · The Journal of Chemical Physics · 1999 · 1.2K citations

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An optimized united atom model for simulations of polymethylene melts

Wolfgang Paul, Do Y. Yoon, Grant D. Smith · The Journal of Chemical Physics · 1995 · 330 citations

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An ab Initio Study on the Torsional Surface of Alkanes and Its Effect on Molecular Simulations of Alkanes and a DPPC Bilayer

Jeffery B. Klauda, Bernard R. Brooks, Alexander D. MacKerell et al. · The Journal of Physical Chemistry B · 2005 · 320 citations

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