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Journal articles on the topic 'Structure électronique ab initio'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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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 (April 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 (May 12, 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 (June 1987): 535–55. http://dx.doi.org/10.1021/cr00079a004.

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5

Xu, Qiang, T. Klimczuk, Ton Gortenmulder, Jacob Jansen, M. A. McGuire, R. J. Cava, and Henny W. Zandbergen. "Ab initio Structure Determination of Mg10Ir19B16." Chemistry of Materials 21, no. 12 (June 23, 2009): 2499–507. http://dx.doi.org/10.1021/cm9005458.

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6

Chambrier, M.-H., S. Kodjikian, R. M. Ibberson, and F. Goutenoire. "Ab-initio structure determination of β-La2WO6." Journal of Solid State Chemistry 182, no. 2 (February 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, H. D. Rudolph, H. Willner, P. Garcia, O. Bouba, J. Demaison, and B. Redlich. "Experimental and ab initio structure of BrN02." Molecular Physics 102, no. 14-15 (August 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 (August 1992): 1446–47. http://dx.doi.org/10.1017/s0424820100131863.

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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 (September 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 (December 5, 2000): no. http://dx.doi.org/10.1002/chin.200049293.

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11

Pierri, Ciro Leonardo, Anna De Grassi, and Antonio Turi. "Lattices for ab initio protein structure prediction." Proteins: Structure, Function, and Bioinformatics 73, no. 2 (April 23, 2008): 351–61. http://dx.doi.org/10.1002/prot.22070.

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12

Jacquemin, Denis, Benoı̂t Champagne, and Jean-Marie André. "Ab initio band structure of polymethineimine isomers." Journal of Chemical Physics 108, no. 3 (January 15, 1998): 1023–30. http://dx.doi.org/10.1063/1.475497.

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13

Svozil, Daniel, Tomaso Frigato, Zden?k Havlas, and Pavel Jungwirth. "Ab initio electronic structure of thymine anions." Physical Chemistry Chemical Physics 7, no. 5 (2005): 840. http://dx.doi.org/10.1039/b415007d.

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14

Tan, Ming-qiu, and Xiang-ming Tao. "Ab Initio Electronic Structure of CrO 2." Chinese Physics Letters 16, no. 3 (March 1, 1999): 199–201. http://dx.doi.org/10.1088/0256-307x/16/3/016.

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15

Page, Alister J., and Ellak I. von Nagy-Felsobuki. "Ab initio electronic and rovibrational structure of." Chemical Physics 351, no. 1-3 (July 2008): 37–45. http://dx.doi.org/10.1016/j.chemphys.2008.03.023.

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16

Wu, L., C. Wang, X. L. Chen, X. Z. Li, Y. P. Xu, and Y. G. Cao. "Ab initio structure determination of new compound Li4CaB2O6." Journal of Solid State Chemistry 177, no. 6 (June 2004): 1847–51. http://dx.doi.org/10.1016/j.jssc.2003.11.023.

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17

Iglesias, M., A. Rodríguez, P. Blaha, V. Pardo, D. Baldomir, M. Pereiro, J. Botana, J. E. Arias, and K. Schwarz. "Ab initio electronic structure of rare earth orthoferrites." Journal of Magnetism and Magnetic Materials 290-291 (April 2005): 396–99. http://dx.doi.org/10.1016/j.jmmm.2004.11.483.

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18

Zhou, Hongyi, and Jeffrey Skolnick. "Ab Initio Protein Structure Prediction Using Chunk-TASSER." Biophysical Journal 93, no. 5 (September 2007): 1510–18. http://dx.doi.org/10.1529/biophysj.107.109959.

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19

Seel, Max, and Ravindra Pandey. "Ab initio electronic structure of superionic conductor Li3P." Solid State Ionics 53-56 (July 1992): 924–27. http://dx.doi.org/10.1016/0167-2738(92)90272-q.

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20

Jeong, T. "Ab initio studies on the electronic structure of." Solid State Communications 150, no. 7-8 (February 2010): 337–40. http://dx.doi.org/10.1016/j.ssc.2009.11.024.

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21

Stoch, P., J. Szczerba, J. Lis, D. Madej, and Z. Pędzich. "Crystal structure and ab initio calculations of CaZrO3." Journal of the European Ceramic Society 32, no. 3 (March 2012): 665–70. http://dx.doi.org/10.1016/j.jeurceramsoc.2011.10.011.

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22

Wu, L., X. L. Chen, Y. Zhang, Y. F. Kong, J. J. Xu, and Y. P. Xu. "Ab initio structure determination of novel borate NaSrBO3." Journal of Solid State Chemistry 179, no. 4 (April 2006): 1219–24. http://dx.doi.org/10.1016/j.jssc.2006.01.003.

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23

Dubey, Sandhya Parasnath, N. Gopalakrishna Kini, M. Sathish Kumar, and S. Balaji. "Ab initio protein structure prediction using GPU computing." Perspectives in Science 8 (September 2016): 645–47. http://dx.doi.org/10.1016/j.pisc.2016.06.046.

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24

Belenkov, E. A., and V. A. Greshnyakov. "Structure Formation of Hexagonal Diamond: Ab Initio Calculations." Physics of the Solid State 61, no. 10 (October 2019): 1882–90. http://dx.doi.org/10.1134/s1063783419100081.

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25

Topacli, C., and A. Topacli. "Ab initio calculations and vibrational structure of sulfanilamide." Journal of Molecular Structure 644, no. 1-3 (January 2003): 145–50. http://dx.doi.org/10.1016/s0022-2860(02)00473-8.

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26

Karki, B. B., W. Duan, C. R. S. da Silva, and R. M. Wentzcovitch. "Ab initio structure of MgSiO3ilmenite at high pressure." American Mineralogist 85, no. 2 (February 2000): 317–20. http://dx.doi.org/10.2138/am-2000-2-309.

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27

Harrison, R. J., and R. Shepard. "AB Initio Molecular Electronic Structure on Parallel Computers." Annual Review of Physical Chemistry 45, no. 1 (October 1994): 623–58. http://dx.doi.org/10.1146/annurev.pc.45.100194.003203.

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28

Bonneau, Richard, and David Baker. "Ab Initio Protein Structure Prediction: Progress and Prospects." Annual Review of Biophysics and Biomolecular Structure 30, no. 1 (June 2001): 173–89. http://dx.doi.org/10.1146/annurev.biophys.30.1.173.

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29

Srinivasan, Rajgopal, and George D. Rose. "Ab initio prediction of protein structure using LINUS." Proteins: Structure, Function, and Genetics 47, no. 4 (May 2, 2002): 489–95. http://dx.doi.org/10.1002/prot.10103.

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30

Amero, José M., and Gabriel J. Vázquez. "Electronic structure of NH+ : An ab initio study." International Journal of Quantum Chemistry 101, no. 4 (December 6, 2004): 396–410. http://dx.doi.org/10.1002/qua.20377.

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31

Yuan, Xin, Yu Shao, and Christopher Bystroff. "Ab Initio Protein Structure Prediction Using Pathway Models." Comparative and Functional Genomics 4, no. 4 (2003): 397–401. http://dx.doi.org/10.1002/cfg.305.

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32

Bonneau, Richard, Ingo Ruczinski, Jerry Tsai, and David Baker. "Contact order and ab initio protein structure prediction." Protein Science 11, no. 8 (August 2002): 1937–44. http://dx.doi.org/10.1110/ps.3790102.

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33

Fortes, A. D., I. G. Wood, J. P. Brodholt, and L. Vočadlo. "Ab initio simulation of the ice II structure." Journal of Chemical Physics 119, no. 8 (August 22, 2003): 4567–72. http://dx.doi.org/10.1063/1.1593630.

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34

STICHT, J., F. HERMAN, and J. KÜBLER. "AB-INITIO BAND STRUCTURE CALCULATION FOR MAGNETIC MULTILAYERS." International Journal of Modern Physics B 07, no. 01n03 (January 1993): 456–59. http://dx.doi.org/10.1142/s0217979293000950.

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The magnetic properties of magnetic multilayers are studied using first principles total energy calculations. In this paper we present our results for bcc Fe multilayers with a (001) stacking direction. Using Nb as a spacer material we find an oscillating exchange coupling with a period of about 4.6 Å( ≈3 Nb monolayers). A detailed study of the magetic moments in the Nb spacer is given. Furthermore we discuss the dependence of the exchange coupling strength as a function of the thickness of the Fe slabs.

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35

Maris, Pieter. "Ab Initio Nuclear Structure Calculations of Light Nuclei." Journal of Physics: Conference Series 402 (December 20, 2012): 012031. http://dx.doi.org/10.1088/1742-6596/402/1/012031.

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36

Roth, Robert, Joachim Langhammer, Sven Binder, and Angelo Calci. "New Horizons in Ab Initio Nuclear Structure Theory." Journal of Physics: Conference Series 403 (December 18, 2012): 012020. http://dx.doi.org/10.1088/1742-6596/403/1/012020.

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37

Santra, Biswajit, Robert A. DiStasio, Fausto Martelli, and Roberto Car. "Local structure analysis in ab initio liquid water." Molecular Physics 113, no. 17-18 (July 6, 2015): 2829–41. http://dx.doi.org/10.1080/00268976.2015.1058432.

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38

Wu, Liqing, Meichun Huang, Shuping Li, and Zizhong Zhu. "Ab initio study of electronic structure of strained." European Physical Journal B 12, no. 4 (December 1999): 493–96. http://dx.doi.org/10.1007/s100510051030.

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39

Ewig, Carl S., and John R. Van Wazer. "The ab initio structure of O-methyl methylphosphonofluoridate." Journal of Molecular Structure: THEOCHEM 122, no. 3-4 (May 1985): 179–87. http://dx.doi.org/10.1016/0166-1280(85)80079-8.

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40

Farizon, M., B. Farizon-Mazuy, N. V. de Castro Faria, and H. Chermette. "Ab initio structure calculations of hydrogen ionic clusters." Chemical Physics Letters 177, no. 4-5 (March 1991): 451–57. http://dx.doi.org/10.1016/0009-2614(91)85082-8.

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41

Neale, L., and M. Wilson. "Ab initio structure of 3p4p in Si I." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 23, no. 1 (March 1992): 3–6. http://dx.doi.org/10.1007/bf01436695.

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42

Boufelfel, Ahmed. "Ab initio calculations of L10 FePdH multilayered structure." International Journal of Hydrogen Energy 41, no. 8 (March 2016): 4719–28. http://dx.doi.org/10.1016/j.ijhydene.2016.01.063.

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43

Wang, Yin, Svein Saebø, and Charles U. Pittman. "The structure of aniline by ab initio studies." Journal of Molecular Structure: THEOCHEM 281, no. 2-3 (April 1993): 91–98. http://dx.doi.org/10.1016/0166-1280(93)87064-k.

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44

Karamertzanis, Panagiotis G., and Constantinos C. Pantelides. "Ab initio crystal structure prediction?I. Rigid molecules." Journal of Computational Chemistry 26, no. 3 (2004): 304–24. http://dx.doi.org/10.1002/jcc.20165.

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45

He, M., X. L. Chen, Y. C. Lan, H. Li, and Y. P. Xu. "Ab Initio Structure Determination of New Compound LiAlB2O5." Journal of Solid State Chemistry 156, no. 1 (January 2001): 181–84. http://dx.doi.org/10.1006/jssc.2000.8979.

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46

Cui, X. Y., J. Liu, I. Morrison, and D. K. Ross. "Ab initio studies of structure and magnetic structure in YCo3H2." Journal of Alloys and Compounds 404-406 (December 2005): 136–39. http://dx.doi.org/10.1016/j.jallcom.2004.12.189.

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47

NAVRÁTIL, PETR. "AB INITIO NUCLEAR STRUCTURE AND NUCLEAR REACTIONS IN LIGHT NUCLEI." International Journal of Modern Physics E 14, no. 01 (February 2005): 85–93. http://dx.doi.org/10.1142/s0218301305002801.

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There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from the realistic two- and three-nucleon interactions, this method can predict the low-lying levels in p-shell nuclei. It is a challenging task to extend the ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications.

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48

Mercier, Patrick H. J., and Yvon Le Page. "Kaolin polytypes revisited ab initio." Acta Crystallographica Section B Structural Science 64, no. 2 (March 14, 2008): 131–43. http://dx.doi.org/10.1107/s0108768108001924.

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The well known 36 distinguishable transformations between adjacent kaolin layers are split into 20 energetically distinguishable transformations (EDT) and 16 enantiomorphic transformations, hereafter denoted EDT*. For infinitesimal energy contribution of interactions between non-adjacent layers, the lowest-energy models must result from either (a) repeated application of an EDT or (b) alternate application of an EDT and its EDT*. All modeling, quantum input preparation and interpretation was performed with Materials Toolkit, and quantum optimizations with VASP. Kaolinite and dickite are the lowest-energy models at zero temperature and pressure, whereas nacrite and HP-dickite are the lowest-enthalpy models under moderate pressures based on a rough enthalpy/pressure graph built from numbers given in the supplementary tables. Minor temperature dependence of this calculated 0 K graph would explain the bulk of the current observations regarding synthesis, diagenesis and transformation of kaolin minerals. Other stackings that we list have energies so competitive that they might crystallize at ambient pressure. A homometric pair of energetically distinguishable ideal models, one of them for nacrite, is exposed. The printed experimental structure of nacrite correctly corresponds to the stable member of the pair. In our opinion, all recent literature measurements of the free energy of bulk kaolinite are too negative by ∼ 15 kJ mol−1 for some unknown reason.

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49

Ho, Justin, Eugene Heifets, and Boris Merinov. "Ab initio simulation of the BaZrO3 (001) surface structure." Surface Science 601, no. 2 (January 2007): 490–97. http://dx.doi.org/10.1016/j.susc.2006.10.011.

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50

Krauss, M. "Ab Initio Structure of the Active Site of Phosphotriesterase." Journal of Chemical Information and Computer Sciences 41, no. 1 (September 13, 2000): 8–17. http://dx.doi.org/10.1021/ci000046b.

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