Search Results - "ab initio calculation"

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities by Maschio, L., Demichelis, Raffaella, Orlando, R., De La Pierre, M., Mahmoud, A., Dovesi, R.

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Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury by Zhao, Haitao, Mu, Xueliang, Zheng, Chenghang, Liu, Shaojun, Zhu, Yanqiu, Gao, Xiang, Wu, Tao

Subjects: “…MoS2 nanosheet; structural defect; Hg0 adsorption; ab initio calculation…”
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Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT th... by Prencipe, M., Bruno, M., Nestola, F., De La Pierre, Marco, Nimis, P.

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The interstellar gas-phase formation of CO2 - Assisted or not by water molecules? by Rohl, Andrew, Talbi, D., Chandler, G.

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Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation by Cheng, Z., Liu, T., Yang, C., Gan, H., Zhang, Feiwu, Cheng, J.

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On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes by Zicovich-Wilson, C., Noel, Y., Ferrari, A., Orlando, R., De La Pierre, Marco, Dovesi, R.

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The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study by Dovesi, R., De La Pierre, Marco, Ferrari, A., Pascale, F., Maschio, L., Zicovich-Wilson, C.

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The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation by De La Pierre, Marco, Noël, Y., Mustapha, S., Meyer, A., D'Arco, P., Dovesi, R.

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Influence of 3d transition metals on the stability and elecronic structure of MgH2 by Zeng, X., Cheng, L., Zou, J., Ding, W., Tian, Hu-yong, Buckley, Craig

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