Report on the sixth blind test of organic crystal-structure prediction methods

Autor: Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, D.A., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A. Jr, Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C-A., Gee, T.S., de Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, John, de Klerk, N.J.J., Ko, H-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, Frank J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.

Yes
The sixth blind test of organic crystal-structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal, and a bulky exible

Externí odkaz: http://hdl.handle.net/10454/8580

DYNAMICS OF CONCEPTS ABOUT THE MORAL DEVELOPMENT OF A PERSON IN RUSSIAN PSYCHOLOGY OF EDUCATION

Autor: Kuleshova, L.N., Agapov, V.S.

The study of the features of the moral development of the individual in the domestic psychology of education, which is a section of pedagogical psychology that studies the patterns of active, purposeful formation of the personality, is of great impor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8974c557581d25fc6c293f4cde799e05

Cluster analysis and completeness of crystal structure generation

Autor: Hofmann, D.W.M., Kuleshova, L.N., Hofmann, F., D’Aguanno, B.

Publikováno v: In Chemical Physics Letters 2009 475(1):149-155

The role of molecular association in the formation of crystals with Z′>1 of some hydroxy-containing compounds

Autor: Kuleshova, L.N. ^∗, Antipin, M.Yu., Komkov, I.V.

Publikováno v: In Journal of Molecular Structure 2003 647(1):41-51

Theoretical simulations of proton conductivity: Basic principles for improving the proton conductor

Autor: Hofmann, D.W.M.¹ hofmann@crs4.it, Kuleshova, L.N. lukulki@crs4.it, D’Aguanno, B.¹ bruno@crs4.it

Publikováno v: Journal of Power Sources. Dec2010, Vol. 195 Issue 23, p7743-7750. 8p.