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“Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease”. Nivesanond K, Peeters A, Lamoen D, van Alsenoy C, International Journal Of Quantum Chemistry 105, 292 (2005). http://doi.org/10.1002/qua.20724
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.92
Times cited: 8
DOI: 10.1002/qua.20724
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“From anisole to 1,2,4,5-tetramethoxybenzene: theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring”. Vande Velde C, Bultinck E, Tersago K, van Alsenoy C, Blockhuys F, International journal of quantum chemistry 107, 670 (2007). http://doi.org/10.1002/qua.21183
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.92
Times cited: 14
DOI: 10.1002/qua.21183
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“Molecular interaction energies and optimal configuration of a cubane dimer”. Nikolaev AV, Verberck B, Ionova GV, International journal of quantum chemistry 110, 1063 (2010). http://doi.org/10.1002/qua.22073
Abstract: We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.92
Times cited: 1
DOI: 10.1002/qua.22073
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“Nanotube field of C60 and C70 molecules in carbon nanotubes”. Verberck B, Michel KH, International journal of quantum chemistry 107, 2294 (2007). http://doi.org/10.1002/qua.21309
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.92
Times cited: 6
DOI: 10.1002/qua.21309
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