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Data for: A new six-dimensional ab initio potential energy surface and rovibrational spectra for the Ne-H2S complex

NIAID Data Ecosystem2026-03-12 收录

光子模拟

量子化学势能面

数据链接：

https://data.mendeley.com/datasets/v33h5mgv9s 数据链接链接失效反馈

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资源简介：

ab initio potential points for the Ne–H2S complex

应用场景：

创建时间：

2020-11-07

粒子传输机制

光子模拟

Protonated water clusters that are hydrogen-bonded to a neutral benzene molecule are a reductionist model for protons at hydrophobic surfaces, which are of fundamental importance in biological energy

NIAID Data Ecosystem60

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

激发态电子结构

光子模拟

Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we develop a perturbative spin–orbit coupling method within the linear response time-dependent density function

NIAID Data Ecosystem50

Deltamethrin, S,R,R G = -6278.769188 TD(nstates=100)

量子化学计算

光子模拟

Gaussian Calculation

DataCite Commons2021-04-08 更新20

The simulation data of scattered electric field distribution in fundamental mode of the solid core PM-PCF

光子模拟

电场分布

It's a simulation dataset of scattered electric field distribution in fundamental mode of the solid core polarization maintaining phtonic crystal fiber. The first two lines are coordinations of every

Figshare2021-01-30 更新50

Computer simulation of photons in spheric media for density gauges

光子模拟

精密测量仪器

Title of program: MCD Catalogue Id: AAUL_v1_0 Nature of problem Multiple photon scattering in a spheric medium is considered. The photons are assumed to originate from a mono-energetic point sou

NIAID Data Ecosystem50

Data for: A new six-dimensional ab initio potential energy surface and rovibrational spectra for the Ne-H2S complex

资源简介：

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