Relevant bibliographies by topics / Structure électronique ab initio

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  1. Journal articles

Academic literature on the topic 'Structure électronique ab initio'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Structure électronique ab initio"

1

Poumbga, CN, and M. Bénard. "Structure électronique du complexe CrV(C5H5)2C8H8 : une étude théorique ab initio Cl(INO)." Journal de Chimie Physique 90 (1993): 15–26. http://dx.doi.org/10.1051/jcp/1993900015.

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2

Hardin, Corey, Taras V. Pogorelov, and Zaida Luthey-Schulten. "Ab initio protein structure prediction." Current Opinion in Structural Biology 12, no. 2 (2002): 176–81. http://dx.doi.org/10.1016/s0959-440x(02)00306-8.

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3

Derreumaux, Philippe. "Ab initio polypeptide structure prediction." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 104, no. 1 (2000): 1–6. http://dx.doi.org/10.1007/s002149900095.

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4

Simons, Jack, and Kenneth D. Jordan. "Ab initio electronic structure of anions." Chemical Reviews 87, no. 3 (1987): 535–55. http://dx.doi.org/10.1021/cr00079a004.

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5

Xu, Qiang, T. Klimczuk, Ton Gortenmulder, et al. "Ab initio Structure Determination of Mg10Ir19B16." Chemistry of Materials 21, no. 12 (2009): 2499–507. http://dx.doi.org/10.1021/cm9005458.

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6

Chambrier, M.-H., S. Kodjikian, R. M. Ibberson та F. Goutenoire. "Ab-initio structure determination of β-La2WO6". Journal of Solid State Chemistry 182, № 2 (2009): 209–14. http://dx.doi.org/10.1016/j.jssc.2008.09.010.

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7

Kwabia Tchana, F., J. Orphal, I. Kleiner, et al. "Experimental and ab initio structure of BrN02." Molecular Physics 102, no. 14-15 (2004): 1509–21. http://dx.doi.org/10.1080/00268970410001725828.

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8

Tivol, W. F., J. N. Turner, and D. L. Dorset. "Ab initio structure analysis of copper perbromophthalocyanine." Proceedings, annual meeting, Electron Microscopy Society of America 50, no. 2 (1992): 1446–47. http://dx.doi.org/10.1017/s0424820100131863.

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Abstract:
The use of high-energy (1200 kV) electrons has been shown to be advantageous in the ab initio structure analysis from electron diffraction of organic compounds. Dynamical scattering from compounds containing heavy atoms may make such an analysis difficult or impossible with data obtained at conventional voltages. In the case that even high-energy electrons do not produce diffraction intensities sufficiently close to the kinematic values, criteria other than the simple minimization of the R-factor must be used to seek the correct structure solution.Copper perbromophthalocyanine (Cu-BrPTCY) was grown epitaxially from the vapor phase onto a clean KCl crystal face. Electron diffraction patterns were obtained from crystals tilted at 26.5° and oriented so that the electron beam was parallel to the c-axis. The AEI EM7 high-voltage electron microscope was used at a voltage of 1200 kV in diffraction mode with a 10 μm selected area aperture. The data were obtained using a minimal electron dose and recorded on DuPont Lo-dose Mammography film (See Fig. 1). Intensities were measured on a Joyce-Loebl MkIIIC flat bed microdensitometer by integrating under the peaks.
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9

Sygula, Andrzej, and Peter W. Rabideau. "Structure of dilithiobenzenide: an ab initio study." Journal of the American Chemical Society 113, no. 20 (1991): 7797–99. http://dx.doi.org/10.1021/ja00020a071.

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10

Derreumaux, Philippe. "ChemInform Abstract: Ab initio Polypeptide Structure Prediction." ChemInform 31, no. 49 (2000): no. http://dx.doi.org/10.1002/chin.200049293.

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