Gaussian Job Archive for C5H7B

Figshare2016-01-19 更新2026-04-08 收录

计算化学模拟

量子化学计算

数据链接：

https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C5H7B/1133933/1 数据链接链接失效反馈

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资源简介：

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

创建时间：

2014-08-10

Exploring the Deprotonation Process during Incorporation of a Ligand Water Molecule at the Dangling Mn Site in Photosystem II

光合作用水氧化机理

量子化学计算

The Mn4CaO5 cluster, featuring four ligand water molecules (W1 to W4), serves as the water-splitting site in photosystem II (PSII). X-ray free electron laser (XFEL) structures exhibit an additional ox

NIAID Data Ecosystem20

EMRN Dataset

计算化学模拟

软材料设计

Data associated with the paper "In silico exploration of metabolite-derived soft materials using a chemical reaction network: what is possible?" https://github.com/TheJacksonLab/ExtendedMetaboliteRea

Zenodo2025-01-29 更新00

The Nature of Nonclassical Chalcogeno-Carbonyl Ligands

配位化学键合分析

计算化学模拟

Coordination of chalcogeno-carbonyl ligands CX (X = O, S, Se) to transition metals can induce either expansion (classical) or contraction (nonclassical) of the C–X bond. While nonclassical CO complexe

NIAID Data Ecosystem00

Mass spectrometric and quantum chemical treatments of molecular and ionic interactions of flavonoid-glycosides - a stochastic dynamic approach (SUPPORTING INFORMATION)

计算化学模拟

质谱解析

Quantum chemical ab initio and DFT data on charged tautomers of mass spectrometric species at m/z 111, 153 and 579 of a flavonoid- O -glycoside involving frequency analysis of gas-phas

Zenodo2021-05-18 更新00

ROBERT ESI and raw data

计算化学模拟

分子设计工作流

-- ESI_ROBERT.pdf -- Electronic supporting information of the ROBERT manuscript. -- ROBERT_data.zip -- These folders contain the raw inputs and outputs from the workflows presented in the ROBERT

Zenodo2024-03-09 更新00

Gaussian Job Archive for C5H7B

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