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分子线性响应性质的量子化学计算
引入一种实用的变分量子响应算法，用于在层数较浅的量子线路中模拟分子的线性响应性质。使用该算法，实验第一次在含噪中等规模的超导量子处理器上模拟了H2分子和聚并苯分子的包括动力学概率和吸收谱在内的分子动力学响应性质。通过错误缓解技术，实验展示了在含噪中等规模量子时代，使用变分算法在量子模拟器上获得许多重要动力学响应性质的可能性。本数据集主要包含实验的原理与设计方案，实验过程记录，实验代码与数据，数据处
国家基础学科公共科学数据中心100
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electro
Mendeley Data2016-11-19 更新40
Additional Computational Details;Optimised Wavefunctions and the Radial Density-Energy Data Sets from Correlated energy from radial density–energy relations
Details of the fitting process used to derive the hydrogen-like and helium-like energy as a function of the radial density ;The wavefunction for each of the helium-like systems (singlet and triplet st
The Royal Society Figshare2023-03-06 更新20
Catalytic Hydroarylation of Olefins Promoted by Dicationic Platinum(II) and Palladium(II) Complexes. The Interplay of C−C Bond Formation and M−C Bond Cleavage
The coordinated olefin in dicationic platinum(II) and palladium(II) complexes [M(PNP)(olefin)](SbF6)2 (M = Pt, Pd; PNP = 2,6-bis(diphenylphosphinomethyl)pyridine; olefin = ethene, propene) is electrop
NIAID Data Ecosystem70
COT Dication Quintet UCCSD(T)/Def2-SVP B2g vibration Nothing sensible cm-1 (two paired electrons, four unpaired electrons)
Gaussian Calculation
DataCite Commons2020-07-30 更新30
