Regardless of the starting structure, the ACE model captures the surface energy for all slab models very well: the total RMSE is about 0.01 eV/Å2, and only a slight underestimation compared to DFT is seen. Moreover, there are no clear outliers although the various surface energies ...
7). Finally, the structure model was refined isotropically using soft restraints for the geometry of the phenyl rings as well as the C–C and C=N bond lengths. The guest molecules of ethanol can be determined by the difference electron density map (Fig. 2e, Supplementary Fig. 21a), ...
atomec-project / atoMEC Star 17 Code Issues Pull requests Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter. density-functional-theory plasma-physics electronic-structure atomic-physics warm-dense-matter Updated Nov 9, 2023 Python ...
This repository provides a list of the state-of-the-art methods on (i) atomic model building from cryo-EM density maps, (ii) cryo-EM map sharpening, and (iii) de novo protein structure prediction. These methods leverage a combination of machine learning, deep learning, and other optimization...
Overall Structure of the Bluetooth Protocols Characteristic-based Interaction Process Supported Range of the DIS Characteristics Supported Range of the FTMS Characteristics FTMS Characteristics Huawei-defined Parameters in Advertising Packets Service Data AD Type of Advertising Packets Fitness Machine ...
Atomic data from the Iron Project XXXV. Relativistic fine structure oscillator strengths for Fe XXIV and Fe XXV 来自 学术范 喜欢 0 阅读量: 126 作者:SN Nahar,AK Pradhan 摘要: The first large-scale calculations of relativistic radiative transition probabilities from the Iron Project is reported ...
Low energy electron excitation collision strengths for fine-structure transitions involving the $m 3d^{6}4s^2\ ^{5}D_J$ ground term and the $m 3d^74s\ ^{5}F_J$ first excited term of neutral Fe are calculated. The model target atom includes the lowest three terms ($m ^{5}D$, ...
(Ⅱ) Draw the 2D structure of mafenide as shown in the Figure (绘制如图所示的mafenide的2D结构) (Ⅲ) ClickSave as New(单击“另存为新文件”) (Ⅳ) Change the name of theEntry Titledialog that appears toMafenide(将出现的Entry Title对话框中的名称更改为Mafenide) ...
The crystal structure of the N-terminal region (PDB: 4MHC) and the predicted C-terminal model of Nup157 were combined and fitted into both the 5.9 Å map of the full-length Nup157 and the 3.73 Å map of the IR monomer to gain a composite model of Nup157. The N-terminal ...
Structure, energy and solute segregation behaviour of [110] symmetric tilt grain boundaries in yttria-stabilized cubic zirconia. Philos. Mag. 84, 2381–2415 (2004). ADS CAS Google Scholar An, J. et al. Atomic scale verification of oxide-ion vacancy distribution near a single grain boundary ...