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

Nonlinear damped spatially periodic breathers and the emergence of soliton-like rogue waves

Autor: Schober, C. M., Islas, A.

The spatially periodic breather solutions (SPBs) of the nonlinear Schr\"odinger equation, prominent in modeling rogue waves, are unstable. In this paper we numerically investigate the effects of nonlinear dissipation and higher order nonlinearities o

Externí odkaz: http://arxiv.org/abs/2203.13488

Two-particle interference of electron pairs on a molecular level

Autor: Waitz, M., Metz, D., Lower, J., Schober, C., Keiling, M., Pitzer, M., Mertens, K., Martins, M., Viefhaus, J., Klumpp, S., Weber, T., Schmidt-Böcking, H., Schmidt, L. Ph. H., Morales, F., Miyabe, S., Rescigno, T. N., McCurdy, C. W., Martin, F., Williams, J. B., Schöffler, M. S., Jahnke, T., Dörner, R.

Publikováno v: Phys. Rev. Lett. 117, 083002 (2016)

We investigate the photo-doubleionization of $H_2$ molecules with 400 eV photons. We find that the emitted electrons do not show any sign of two-center interference fringes in their angular emission distributions if considered separately. In contrast

Externí odkaz: http://arxiv.org/abs/1607.07275

Interatomic-Coulombic-decay-induced recapture of photoelectrons in helium dimers

Autor: Burzynski, P., Trinter, F., Williams, J. B., Weller, M., Waitz, M., Pitzer, M., Voigtsberger, J., Schober, C., Kastirke, G., Müller, C., Goihl, C., Wiegandt, F., Wallauer, R., Kalinin, A., Schmidt, L. Ph. H., Schöffler, M., Schiwietz, G., Sisourat, N., Jahnke, T., Dörner, R.

Publikováno v: Physical Review A 90, 022515 (2014)

We investigate the onset of photoionization shakeup induced interatomic Coulombic decay (ICD) in He2 at the He+*(n = 2) threshold by detecting two He+ ions in coincidence. We find this threshold to be shifted towards higher energies compared to the s

Externí odkaz: http://arxiv.org/abs/1409.2701

A measurement of the evolution of Interatomic Coulombic Decay in the time domain

Autor: Trinter, F., Williams, J. B., Weller, M., Waitz, M., Pitzer, M., Voigtsberger, J., Schober, C., Kastirke, G., Müller, C., Goihl, C., Burzynski, P., Wiegandt, F., Bauer, T., Wallauer, R., Sann, H., Kalinin, A., Schmidt, L. Ph. H., Schöffler, M., Sisourat, N., Jahnke, T.

During the last 15 years a novel decay mechanism of excited atoms has been discovered and investigated. This so called ''Interatomic Coulombic Decay'' (ICD) involves the chemical environment of the electronically excited atom: the excitation energy i

Externí odkaz: http://arxiv.org/abs/1305.1464