Search Results - "Electronic-Structure"

Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides by Segatta, Francesco, Rogers, David M., Dyer, Naomi T., Guest, Ellen E., Li, Zhuo, Do, Hainam, Nenov, Artur, Garavelli, Marco, Hirst, Jonathan D.

Subjects: “…electronic structure; computational spectroscopy; protein; aromatic chromophores…”
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Electronic Structure Methods for Large Molecular Systems and Materials in Strong Magnetic Fields by Speake, Benjamin

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Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption by Hoft, R., Gale, Julian, Ford, M.

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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional by Noël, Y., De La Pierre, Marco, Maschio, L., Rérat, M., Zicovich-Wilson, C., Dovesi, R.

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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.

Subjects: “…D. Electronic structure…”
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Hybrid quantum chemistry method for strongly correlated crystals containing transition metals by Popov, Ilya

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Charge injection across self-assembly monolayers in organic field-effect transistors: Odd-even effects by Stoliar, P., Kshirsagar, R., Massi, Massimiliano, Annibale, P., Albonetti, C., de Leeuw, D., Biscarini, F.

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Impact of stoichiometry and strain on Ge1−x Sn x alloys from first principles calculations by O’Donnell, Conor, Sanchez-Soares, Alfonso, Broderick, Christopher A, Greer, James C

Subjects: “…critical thickness; density functional theory; electronic structure; energy band gap; germanium tin alloys; semimetal; semimetal-to-semiconductor transition…”
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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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Linear-scaling techniques for first principles calculations of stationary and dynamic systems by Cankurtaran, Burak O.

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Enhancing chalcopyrite leaching by tetrachloroethylene-assisted removal of sulphur passivation and the mechanism of jarosite formation by Kartal, M., Xia, F., Ralph, D., Rickard, William, Renard, F., Li, W.

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Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre by Kang, L., Liu, T., Zhang, Q., Xu, L., Zhang, Feiwu

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Tuning the Electrochemical Property of the Ultrafine Metal-oxide Nanoclusters by Iron Phthalocyanine as Efficient Catalysts for Energy Storage and Conversion by Cheng, Yi, Wu, X., Veder, Jean-Pierre, Thomsen, L., Jiang, San Ping, Wang, S.

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Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On, (n=0-2) clusters by Gentleman, A., Addicoat, M., Dryza, V., Gascooke, J., Buntine, Mark, Metha, G.

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