Pure and Applied Chemistry

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• Lange Kathrin M., Aziz Emad F.: The Hydrogen Bond of Water from the Perspective of Soft X-Ray Spectroscopy. Chem. Asian J. 2013, 8, 318. <http://dx.doi.org/10.1002/asia.201200533>
• Nilsson Anders, Tokushima Takashi, Horikawa Yuka, Harada Yoshihisa, Ljungberg Mathias P., Shin Shik, Pettersson Lars G.M.: Resonant inelastic X-ray scattering of liquid water. Journal of Electron Spectroscopy and Related Phenomena 2013, 188, 84. <http://dx.doi.org/10.1016/j.elspec.2012.09.011>
• Kühne Thomas D., Khaliullin Rustam Z.: Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nat Comms 2013, 4, 1450. <http://dx.doi.org/10.1038/ncomms2459>
• Murata Ken-ichiro, Tanaka Hajime: General nature of liquid–liquid transition in aqueous organic solutions. Nat Comms 2013, 4. <http://dx.doi.org/10.1038/ncomms3844>
• Huang Yongli, Zhang Xi, Ma Zengsheng, Li Wen, Zhou Yichun, Zhou Ji, Zheng Weitao, Sun Chang Q.: Size, separation, structural order, and mass density of molecules packing in water and ice. Sci. Rep. 2013, 3. <http://dx.doi.org/10.1038/srep03005>
• Khaliullin Rustam Z., Kühne Thomas D.: Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies. Phys. Chem. Chem. Phys. 2013, 15, 15746. <http://dx.doi.org/10.1039/c3cp51039e>
• Henchman Richard H., Cockram Stuart J.: Water's non-tetrahedral side. Faraday Discuss. 2013, 167, 529. <http://dx.doi.org/10.1039/c3fd00080j>
• Skinner Lawrie B., Huang Congcong, Schlesinger Daniel, Pettersson Lars G. M., Nilsson Anders, Benmore Chris J.: Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range. J. Chem. Phys. 2013, 138, 074506. <http://dx.doi.org/10.1063/1.4790861>
• Zhao Shuangliang, Liu Yu, Liu Honglai, Wu Jianzhong: Site-site direct correlation functions for three popular molecular models of liquid water. J. Chem. Phys. 2013, 139, 064509. <http://dx.doi.org/10.1063/1.4817784>
• English Niall J., Kusalik Peter G., Tse John S.: Density equalisation in supercooled high- and low-density water mixtures. J. Chem. Phys. 2013, 139, 084508. <http://dx.doi.org/10.1063/1.4818876>
• Sahle C. J., Sternemann C., Schmidt C., Lehtola S., Jahn S., Simonelli L., Huotari S., Hakala M., Pylkkanen T., Nyrow A., Mende K., Tolan M., Hamalainen K., Wilke M.: Microscopic structure of water at elevated pressures and temperatures. Proceedings of the National Academy of Sciences 2013, 110, 6301. <http://dx.doi.org/10.1073/pnas.1220301110>
• Hayes Robert, Imberti Silvia, Warr Gregory G., Atkin Rob: How Water Dissolves in Protic Ionic Liquids. Angew. Chem. 2012, 124, 7586. <http://dx.doi.org/10.1002/ange.201201973>
• Hayes Robert, Imberti Silvia, Warr Gregory G., Atkin Rob: How Water Dissolves in Protic Ionic Liquids. Angew. Chem. Int. Ed. 2012, 51, 7468. <http://dx.doi.org/10.1002/anie.201201973>
• Nilsson Anders, Huang Congcong, Pettersson Lars G.M.: Fluctuations in ambient water. Journal of Molecular Liquids 2012, 176, 2. <http://dx.doi.org/10.1016/j.molliq.2012.06.021>
• Sun Qiang: Raman spectroscopic study of the effects of dissolved NaCl on water structure. Vibrational Spectroscopy 2012, 62, 110. <http://dx.doi.org/10.1016/j.vibspec.2012.05.007>
• Tokushima Takashi, Horikawa Yuka, Arai Hidemi, Harada Yoshihisa, Takahashi Osamu, Pettersson Lars G. M., Nilsson Anders, Shin Shik: Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry. Journal Chemical Physics 2012, 136, 044517. <http://dx.doi.org/10.1063/1.3678443>
• Qvist Johan, Mattea Carlos, Sunde Erik P., Halle Bertil: Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations. J. Chem. Phys. 2012, 136, 204505. <http://dx.doi.org/10.1063/1.4720941>
• Cabral do Couto Paulo, Chipman Daniel M.: Insights into the ultraviolet spectrum of liquid water from model calculations: The different roles of donor and acceptor hydrogen bonds in water pentamers. J. Chem. Phys. 2012, 137, 184301. <http://dx.doi.org/10.1063/1.4764044>
• Sarangi Ritimukta, Frank Patrick, Benfatto Maurizio, Morante Silvia, Minicozzi Velia, Hedman Britt, Hodgson Keith O.: The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine. J. Chem. Phys. 2012, 137, 205103. <http://dx.doi.org/10.1063/1.4767350>
• Vinson J., Kas J., Vila F., Rehr J., Shirley E.: Theoretical optical and x-ray spectra of liquid and solid H_{2}O. Physical Review B (Condensed Matter and Materials Physics) 2012, 85, 045101. <http://dx.doi.org/10.1103/PhysRevB.85.045101>
• Nilsson A., Pettersson L.G.M.: Perspective on the structure of liquid water. Chemical Phys 2011, 389, 1. <http://dx.doi.org/10.1016/j.chemphys.2011.07.021>
• Soper Alan K.: Water: Two Liquids Divided by a Common Hydrogen Bond. Chem B 2011, 115, 14014. <http://dx.doi.org/10.1021/jp2031219>
• Møgelhøj Andreas, Kelkkanen André K., Wikfeldt K. Thor, Schiøtz Jakob, Mortensen Jens Jørgen, Pettersson Lars G. M., Lundqvist Bengt I., Jacobsen Karsten W., Nilsson Anders, Nørskov Jens K.: Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. Chem B 2011, 115, 14149. <http://dx.doi.org/10.1021/jp2040345>
• Wikfeldt K. T., Nilsson A., Pettersson L. G. M.: Spatially inhomogeneous bimodal inherent structure of simulated liquid water. PCCP 2011, 13, 19918. <http://dx.doi.org/10.1039/c1cp22076d>
• Svoboda Ondřej, Ončák Milan, Slavíček Petr: Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption. Journal Chemical Physics 2011, 135, 154301. <http://dx.doi.org/10.1063/1.3649942>