Journal articles on the topic 'Structure électronique ab initio'
Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles
Consult the top 50 journal articles for your research on the topic 'Structure électronique ab initio.'
Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.
You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.
Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.
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.
Full textHardin, 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.
Full textDerreumaux, 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.
Full textSimons, 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.
Full textXu, 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.
Full textChambrier, 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.
Full textKwabia 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.
Full textTivol, 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.
Full textSygula, 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.
Full textDerreumaux, Philippe. "ChemInform Abstract: Ab initio Polypeptide Structure Prediction." ChemInform 31, no. 49 (2000): no. http://dx.doi.org/10.1002/chin.200049293.
Full textPierri, Ciro Leonardo, Anna De Grassi, and Antonio Turi. "Lattices for ab initio protein structure prediction." Proteins: Structure, Function, and Bioinformatics 73, no. 2 (2008): 351–61. http://dx.doi.org/10.1002/prot.22070.
Full textJacquemin, Denis, Benoı̂t Champagne, and Jean-Marie André. "Ab initio band structure of polymethineimine isomers." Journal of Chemical Physics 108, no. 3 (1998): 1023–30. http://dx.doi.org/10.1063/1.475497.
Full textSvozil, 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.
Full textTan, Ming-qiu, and Xiang-ming Tao. "Ab Initio Electronic Structure of CrO 2." Chinese Physics Letters 16, no. 3 (1999): 199–201. http://dx.doi.org/10.1088/0256-307x/16/3/016.
Full textPage, Alister J., and Ellak I. von Nagy-Felsobuki. "Ab initio electronic and rovibrational structure of." Chemical Physics 351, no. 1-3 (2008): 37–45. http://dx.doi.org/10.1016/j.chemphys.2008.03.023.
Full textWu, 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 (2004): 1847–51. http://dx.doi.org/10.1016/j.jssc.2003.11.023.
Full textIglesias, M., A. Rodríguez, P. Blaha, et al. "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.
Full textZhou, Hongyi, and Jeffrey Skolnick. "Ab Initio Protein Structure Prediction Using Chunk-TASSER." Biophysical Journal 93, no. 5 (2007): 1510–18. http://dx.doi.org/10.1529/biophysj.107.109959.
Full textSeel, 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.
Full textJeong, T. "Ab initio studies on the electronic structure of." Solid State Communications 150, no. 7-8 (2010): 337–40. http://dx.doi.org/10.1016/j.ssc.2009.11.024.
Full textStoch, 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 (2012): 665–70. http://dx.doi.org/10.1016/j.jeurceramsoc.2011.10.011.
Full textWu, 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 (2006): 1219–24. http://dx.doi.org/10.1016/j.jssc.2006.01.003.
Full textDubey, 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.
Full textBelenkov, E. A., and V. A. Greshnyakov. "Structure Formation of Hexagonal Diamond: Ab Initio Calculations." Physics of the Solid State 61, no. 10 (2019): 1882–90. http://dx.doi.org/10.1134/s1063783419100081.
Full textTopacli, C., and A. Topacli. "Ab initio calculations and vibrational structure of sulfanilamide." Journal of Molecular Structure 644, no. 1-3 (2003): 145–50. http://dx.doi.org/10.1016/s0022-2860(02)00473-8.
Full textKarki, 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 (2000): 317–20. http://dx.doi.org/10.2138/am-2000-2-309.
Full textHarrison, R. J., and R. Shepard. "AB Initio Molecular Electronic Structure on Parallel Computers." Annual Review of Physical Chemistry 45, no. 1 (1994): 623–58. http://dx.doi.org/10.1146/annurev.pc.45.100194.003203.
Full textBonneau, Richard, and David Baker. "Ab Initio Protein Structure Prediction: Progress and Prospects." Annual Review of Biophysics and Biomolecular Structure 30, no. 1 (2001): 173–89. http://dx.doi.org/10.1146/annurev.biophys.30.1.173.
Full textSrinivasan, Rajgopal, and George D. Rose. "Ab initio prediction of protein structure using LINUS." Proteins: Structure, Function, and Genetics 47, no. 4 (2002): 489–95. http://dx.doi.org/10.1002/prot.10103.
Full textAmero, José M., and Gabriel J. Vázquez. "Electronic structure of NH+ : An ab initio study." International Journal of Quantum Chemistry 101, no. 4 (2004): 396–410. http://dx.doi.org/10.1002/qua.20377.
Full textYuan, 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.
Full textBonneau, Richard, Ingo Ruczinski, Jerry Tsai, and David Baker. "Contact order and ab initio protein structure prediction." Protein Science 11, no. 8 (2002): 1937–44. http://dx.doi.org/10.1110/ps.3790102.
Full textFortes, 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 (2003): 4567–72. http://dx.doi.org/10.1063/1.1593630.
Full textSTICHT, J., F. HERMAN, and J. KÜBLER. "AB-INITIO BAND STRUCTURE CALCULATION FOR MAGNETIC MULTILAYERS." International Journal of Modern Physics B 07, no. 01n03 (1993): 456–59. http://dx.doi.org/10.1142/s0217979293000950.
Full textMaris, 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.
Full textRoth, 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.
Full textSantra, Biswajit, Robert A. DiStasio, Fausto Martelli, and Roberto Car. "Local structure analysis in ab initio liquid water." Molecular Physics 113, no. 17-18 (2015): 2829–41. http://dx.doi.org/10.1080/00268976.2015.1058432.
Full textWu, Liqing, Meichun Huang, Shuping Li, and Zizhong Zhu. "Ab initio study of electronic structure of strained." European Physical Journal B 12, no. 4 (1999): 493–96. http://dx.doi.org/10.1007/s100510051030.
Full textEwig, Carl S., and John R. Van Wazer. "The ab initio structure of O-methyl methylphosphonofluoridate." Journal of Molecular Structure: THEOCHEM 122, no. 3-4 (1985): 179–87. http://dx.doi.org/10.1016/0166-1280(85)80079-8.
Full textFarizon, 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 (1991): 451–57. http://dx.doi.org/10.1016/0009-2614(91)85082-8.
Full textNeale, L., and M. Wilson. "Ab initio structure of 3p4p in Si I." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 23, no. 1 (1992): 3–6. http://dx.doi.org/10.1007/bf01436695.
Full textBoufelfel, Ahmed. "Ab initio calculations of L10 FePdH multilayered structure." International Journal of Hydrogen Energy 41, no. 8 (2016): 4719–28. http://dx.doi.org/10.1016/j.ijhydene.2016.01.063.
Full textWang, Yin, Svein Saebø, and Charles U. Pittman. "The structure of aniline by ab initio studies." Journal of Molecular Structure: THEOCHEM 281, no. 2-3 (1993): 91–98. http://dx.doi.org/10.1016/0166-1280(93)87064-k.
Full textKaramertzanis, 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.
Full textHe, 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 (2001): 181–84. http://dx.doi.org/10.1006/jssc.2000.8979.
Full textCui, 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.
Full textNAVRÁTIL, PETR. "AB INITIO NUCLEAR STRUCTURE AND NUCLEAR REACTIONS IN LIGHT NUCLEI." International Journal of Modern Physics E 14, no. 01 (2005): 85–93. http://dx.doi.org/10.1142/s0218301305002801.
Full textMercier, Patrick H. J., and Yvon Le Page. "Kaolin polytypes revisited ab initio." Acta Crystallographica Section B Structural Science 64, no. 2 (2008): 131–43. http://dx.doi.org/10.1107/s0108768108001924.
Full textHo, Justin, Eugene Heifets, and Boris Merinov. "Ab initio simulation of the BaZrO3 (001) surface structure." Surface Science 601, no. 2 (2007): 490–97. http://dx.doi.org/10.1016/j.susc.2006.10.011.
Full textKrauss, M. "Ab Initio Structure of the Active Site of Phosphotriesterase." Journal of Chemical Information and Computer Sciences 41, no. 1 (2000): 8–17. http://dx.doi.org/10.1021/ci000046b.
Full text