For carbon materials, functional groups have a more complicated influence on the catalytic performance of carbon materials compared with atomic heteroatom doping. Except for the wettability, which is beneficial for catalytic reaction brought by the functional groups, functional groups possess more atoms an...
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XL Paldus - 《Journal of Molecular Structure Theochem》 被引量: 0发表: 2000年 Unitary group based coupled cluster method for open-shell singlets: application to the a1Δ state of OH+ The fully spin-adapted coupled cluster method with singles and doubles (CCSD) that is based on the unitary...
The energy position of the absorption edge ( E abs) of the binary compounds GaN, AlN and InN is found to red-shift linearly with the atomic number of the cation. The E abs of the Al yGa 1 yN alloys takes values in between those corresponding to the parent compounds AlN and GaN. ...
Starting from random unit-cell vectors and random atomic positions, the present search procedure found for all semiconductor systems studied the correct lattice structure and configuration. In the case of AuPd, the search retrieved the correct underlying fcc lattice, but energetically closely spaced (2...
This genetic algorithm has been designed with Atomic Simulation Environment (ASE,https://wiki.fysik.dtu.dk/ase/). with the use of ASE, clusters that are generated using the genetic algorithm are placed into databases that you can assess through the terminal or via a website. See more about...
Data given in the tables that are not found in the original publications have been generated using atomic coordinates deposited at the Cambridge Crystallographic Data Centre, as have many of the figures. Table IV. Structural Data for Compounds Containing One Si–OH Group CompoundSi–OH(Å)OH ...
Calculation of the total structure factor and of the layers with their three order parameters for a ternary alloy with spherical symmetry from its ... Grosdidier - Journal of Non-Crystalline Solids 被引量: 0发表: 0年 Electronic Structure and Total Energy Calculation of TiC_xN_1-x Alloy We ...
ONE of us (R. A. S.) in a study of pp′ groups in atomic spectra, which will be published in full later, has observed that in many two-valence-system spectra the frequency of the first pp′ group is nearly a mean between the frequency of the first line o
Emit debug info for accelerationStructure and rayQuery variables Support NV_shader_atomic_fp16_vector Support GL_EXT_expect_assume_support Allow external control of whether glslang will be tested or installed Improve debug source and line info Support GL_KHR_shader_subgroup_rotate Add SPIRV-Tools-op...