We have systematically investigated the zero-temperature phase diagram of solid hydrogen using first-principles density functional theory (DFT) electronic-structure methods, including the proton zero-point motion at the harmonic level. Our study leads to a radical revision of the DFT phase diagram of...
J. Hexagonal structure of phase III of solid hydrogen. Phys. Rev. B 94, 134101 (2016). Google Scholar Monserrat, B. et al. Structure and metallicity of phase V of hydrogen. Phys. Rev. Lett. 120, 255701 (2018). CAS Google Scholar Bartels-Rausch, T. et al. Ice structures, ...
The past few years have witnessed a veritable explosion in the development of new methods for the isolation and structure determination of natural products. This is true in particular for the applications of novel separation technologies and modern spect
between electronic andstructural propertiestypical of theliquid state. Discussion of physical systems is organized around the illustration of few selected results for prototype classes of liquid systems corresponding to the five types of electronic bonds: metallic, covalent, ionic, hydrogen, and van der...
FIGURE 1. Stereo view of a DFT model of the Mn4O5Ca cluster in the S2 state and directly ligating amino acid residues and H2O/OH− molecules (18). Amino acids, except CP43-Glu-354, are from PS II subunit D1. Manganese, calcium, nitrogen, oxygen, carbon, and hydrogen atoms are ...
The Mg/MoS2composites were prepared by ball milling under argon atmosphere, and the effect of MoS2on the crystal structure and hydrogen storage properties of Mg was investigated. It is found that 10 wt% of MoS2is sufficient to prevent particle aggregation and cold welding during the milling proce...
- 《Journal of Solid State Chemistry》 被引量: 23发表: 2001年 The crystal structures of two hydrogen monofluorophosphates: CsHPO3F and Cs3(NH4)2(HPO3F)3(PO3F) The crystal structures of two new hydrogen monofluorophosphates, CsHPO3F and Cs3(NH4)2(HPO3F)3(PO3F), have been determined...
J. Structure of phase III of solid hydrogen. Nat. Phys. 3, 473–476 (2007) . Article CAS Google Scholar Price, S. L. Predicting crystal structures of organic compounds. Chem. Soc. Rev. 43, 2098–2111 (2014) . Article CAS Google Scholar Neumann, M. A., Leusen, F. J. J. &...
Water in confinement exhibits properties significantly different from bulk water due to frustration in the hydrogen-bond network induced by interactions with the substrate. Here, we combine infrared spectroscopy and many-body molecular dynamics simulations to probe the structure and dynamics of confined wa...
All non-hydrogen atoms were refined anisotropically and the positions of all hydrogen atoms were generated geometrically. The vibrational properties of the (C2H10N2)2MnBr4.2Br was approved using infrared (IR) spectrum recorded on a IR Spectrometer (Shimadzu IR Prestige-21) and Raman spectroscopy (...