Data for MSBiCG

Figshare2025-08-23 更新2026-04-28 收录

计算光谱学

数值线性代数算法

数据链接：

https://figshare.com/articles/dataset/Data_for_MSBiCG/29972677 数据链接链接失效反馈

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资源简介：

This research work studies a new method called the mutishifted biconjugate gradient (MSBiCG) for resonant inelastic spectroscopic simulation.

创建时间：

2025-08-23

First-Principles Simulations of the Initial Phase of Self-Aggregation of a Cyanine Dye: Structure and Optical Spectra

染料分子聚集模拟

计算光谱学

Using first-principles simulations, we investigated the initial steps of the self-aggregation of the dye pseudoisocyanine (PIC) in water. First, we performed molecular dynamics (MD) simulations of the

NIAID Data Ecosystem60

Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin

计算光谱学

分子动力学模拟

The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car–Parrinello molecular dynamics and linear-response time-dependent density functional theory ca

Figshare2016-02-22 更新60

NSC314622 in aprotic solvents.

计算光谱学

紫外吸收光谱

Comparison of the TD-DFT transitions of NSC314622, in CCl4 and DMSO, with the experimental UV-Vis absorption peaks, cfr Fig. 2.av.str: very strong, str: strong, w: weak, sh: shoulder.

Figshare2015-12-02 更新20

Electronic Structure Determination of Pyridine N‑Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives

配合物电子结构

计算光谱学

The electronic structures of pyridine N-heterocyclic dicarbene (iPrCNC) iron complexes have been studied by a combination of spectroscopic and computational methods. The goal of these studies was to d

NIAID Data Ecosystem60

Dataset for the article "Benchmarks and Workflow for Harmonic IR and Raman Spectra"

计算光谱学

分子振动光谱模拟

This dataset contains the data and scripts used in the article "Benchmarks and Workflow for Harmonic IR and Raman Spectra"

Zenodo2024-07-22 更新50