Search Results - "Ab-initio"

DichroCalc: improvements in computing protein circular dichroism spectroscopy in the near-ultraviolet by Jasim, Sarah B., Li, Zhou, Guest, Ellen E., Hirst, Jonathan D.

Subjects: “…aromatic; vibronic; ab initio; electronic excited states; quantum…”
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Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 by Cheng, Z., Liu, T., Yang, C., Gan, H., Chen, J., Zhang, Feiwu

Subjects: “…Ab initio atomic thermodynamics…”
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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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Electron scattering from molecular hydrogen in a spheroidal convergent close-coupling formalism by Savage, Jeremy, Fursa, Dmitry, Zammit, Mark, Bray, Igor

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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 SIESTA method for ab initio order-N materials simulation by Gale, Julian, Soler, J., Artacho, E., Garcia, A., Junquera, J., Ordejon, P., Sanchez-Portal, D.

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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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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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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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Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine by Valenzano, L., Meyer, A., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

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Learning by teaching: developing transferable skills by Stollhans, Sascha

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The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations by Demichelis, Raffaella, Suto, H., Noel, Y., Sogawa, H., Naoi, T., Koike, C., Chihara, H., Shimobayashi, N., Ferrabone, M., Dovesi, R.

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Energy densities: a systematic approach to correlation in density functional theory by Irons, Tom J.P.

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Mechanisms of Al3+ incorporation in MgSiO3 post-perovskite at high pressures by Zhang, Feiwu, Organov, A.

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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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Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterit... by De La Pierre, Marco, Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.

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The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study by De La Pierre, Marco, Carteret, C., Maschio, L., Andre, E., Orlando, R., Dovesi, R.

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Regioselective control of the nickel-mediated coupling of acetylene and carbon dioxide - A DFT study by Graham, D., Bruce, M., Bowie, J., Buntine, Mark

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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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