Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Wikfeldt K. T."'
Autor:
Wikfeldt, K. T., Michaelides, A.
Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric crystal. Our simulations reproduce the >100 K difference in transition t
Externí odkaz:
http://arxiv.org/abs/1312.1921
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid t
Externí odkaz:
http://arxiv.org/abs/1306.0327
Autor:
Huang, Congcong, Wikfeldt, K. T., Nordlund, D., Bergmann, U., McQueen, T., Sellberg, J., Pettersson, L. G. M., Nilsson, A.
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy resolution bett
Externí odkaz:
http://arxiv.org/abs/1107.4795
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions has been l
Externí odkaz:
http://arxiv.org/abs/1106.5038
Autor:
Huang, C., Wikfeldt, K. T., Tokushima, T., Nordlund, D., Harada, Y., Bergmann, U., Niebuhr, M., Weiss, T. M., Horikawa, Y., Leetmaa, M., Ljungberg, M. P., Takahashi, O., Lenz, A., Ojamäe, L., Lyubartsev, A. P., Shin, S., Pettersson, L. G. M., Nilsson, A., Stanley, H. Eugene
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2009 Sep 01. 106(36), 15214-15218.
Externí odkaz:
https://www.jstor.org/stable/40484691
Autor:
Perakis F., Camisasca G., Lane T. J., Spah A., Wikfeldt K. T., Sellberg J. A., Lehmkuhler F., Pathak H., Kim K. H., Amann-Winkel K., Schreck S., Song S., Sato T., Sikorski M., Eilert A., McQueen T., Ogasawara H., Nordlund D., Roseker W., Koralek J., Nelson S., Hart P., Alonso-Mori R., Feng Y., Zhu D., Robert A., Grubel G., Pettersson L. G. M., Nilsson A.
The dynamics of liquid water feature a variety of time scales, ranging from extremely fast ballistic-like thermal motion, to slower molecular diffusion and hydrogen-bond rearrangements. Here, we utilize coherent X-ray pulses to investigate the sub-10
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______3668::7f2bfd75844b7f7c6d569cbfc9294561
https://hdl.handle.net/11590/361921
https://hdl.handle.net/11590/361921
Autor:
Pathak, H., Palmer, J. C., Schlesinger, D., Wikfeldt, K. T., Sellberg, J. A., Pettersson, L. G. M., Nilsson, A.
Publikováno v:
Journal of Chemical Physics; 2016, Vol. 145 Issue 13, p1-8, 8p, 1 Chart, 3 Graphs
Autor:
Wikfeldt, K. T., Michaelides, A.
Publikováno v:
Journal of Chemical Physics; 1/28/2014, Vol. 140 Issue 4, p041103-1-041103-5, 5p, 1 Diagram, 3 Graphs
Publikováno v:
Journal of Chemical Physics; 6/7/2011, Vol. 134 Issue 21, p214506, 16p, 1 Diagram, 12 Graphs
Autor:
Huang, Congcong, Weiss, T. M., Nordlund, D., Wikfeldt, K. T., Pettersson, L. G. M., Nilsson, A.
Publikováno v:
Journal of Chemical Physics; 10/7/2010, Vol. 133 Issue 13, p134504, 5p