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Physica Scripta, 1990
Empirical potentials are proposed to simulate benzene and an excess electron in liquid benzene. The benzene-benzene potential is closely modelled on another that has previously been well tested in the condensed phase. We have improved the electrostatic model of benzene, and to be consistent we have used the same representation for both potentials.
Jeremy Baum +2 more
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Empirical potentials are proposed to simulate benzene and an excess electron in liquid benzene. The benzene-benzene potential is closely modelled on another that has previously been well tested in the condensed phase. We have improved the electrostatic model of benzene, and to be consistent we have used the same representation for both potentials.
Jeremy Baum +2 more
openaire +1 more source
Blue‐shifting hydrogen bond in the benzene–benzene and benzene–naphthalene complexes
Journal of Computational Chemistry, 2006AbstractAb initiocomplete optimizations at MP2/6‐31++G** level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BSSE uncorrected potential energy surfaces.
Jose M, Hermida-Ramón, Ana M, Graña
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