H2O Free Energy

NIAID Data Ecosystem2026-03-14 收录

计算化学自由能

降解动力学

数据链接：

https://figshare.com/articles/dataset/H2O_Free_Energy/21809490 数据链接链接失效反馈

官方服务：

资源简介：

Data for the multi-path transition state theory (MP-TST) calculations performed in "Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines"

创建时间：

2023-01-19

Files for the histogram of chitosan

计算化学自由能

壳聚糖分子模拟

Arquivos XVG obtidos pelo cálculo de energia livre usando o método termodinâmico de integração com 21 pontos.

Figshare2019-04-16 更新70

DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space

计算化学自由能

增强采样

We present Deep learning for Collective Variables (DeepCV), a computer code that provides an efficient and customizable implementation of the deep autoencoder neural network (DAENN) algorithm that has

NIAID Data Ecosystem30

Free energy differences of β/α-anomers of all simulated pyranose d-stereoisomers in kJ/mol for which experimental data are available.

计算化学自由能

糖类异构体热力学

The values were obtained as differences of relative free energies of the two anomers calculated from the 100 ns simulation of system or from previously published experimental values [54]. Free energy

NIAID Data Ecosystem20

Degradation rate (k), coefficient of determination (R 2 ) and half-life (T 1 / 2 ) of abamectin combined with dazomet or chloropicrin in greenhouse trials.

降解动力学

作物保护

Degradation rate (k), coefficient of determination (R2) and half-life (T1/2) of abamectin combined with dazomet or chloropicrin in greenhouse trials.

NIAID Data Ecosystem40

FAIR Data table. Computed relative free energies of cyclic chiral lactols

计算化学自由能

手性有机分子热力学

FAIR Data table. Computed relative free energies of cyclic chiral lactols

DataCite Commons2020-07-30 更新30