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Force field files for "Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer"

NIAID Data Ecosystem2026-05-01 收录

光敏剂三重态机制

力场参数化

数据链接：

https://zenodo.org/record/10452778 数据链接链接失效反馈

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资源简介：

OpenMM force field files accompanying "Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer".

应用场景：

创建时间：

2024-02-27

力场参数化

表面相互作用模拟

Classical simulations of real molecules require realistic nonbonded interactions between constituent atoms, which have traditionally been adjusted for good agreement with liquid properties and copied

Figshare2025-10-06 更新40

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

力场参数化

原子电荷计算

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced

Figshare2016-08-03 更新20

Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

力场参数化

相平衡模拟

While the transferable potentials for phase equilibria–united atom (TraPPE–UA) force field has generally been successful at providing parameters that are highly transferable between different molecule

NIAID Data Ecosystem20

Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based Compounds

计算化学模拟

力场参数化

In this work, we performed a comprehensive benchmark study for the ground state of five small- and medium-sized platinum derivatives, PtH, PtCl, [PtCl4]2–, [Pt(NH3)4]2+, and cis-[Pt(NH3)2Cl2], in the

NIAID Data Ecosystem30

WibBondIndexData.zip

分子结构预测

力场参数化

This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order

NIAID Data Ecosystem20

Force field files for "Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer"

资源简介：

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