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The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamics

NIAID Data Ecosystem2026-05-01 收录

数据链接：

https://figshare.com/articles/dataset/The_principal_component_analysis_of_the_ring_deformation_in_the_nonadiabatic_surface_hopping_dynamics/25237834 数据链接链接失效反馈

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资源简介：

https://doi.org/10.1039/D2CP03323B

应用场景：

创建时间：

2024-02-17

电子激发

非绝热动力学

The dataset contains the spreadsheets, hi-resolution images and raw research data associated with our paper: 'Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulati

DataCite Commons2024-10-29 更新90

Phenanthrene: TD-DFTB datasets, pre-trained SchNet models and initial coniditions for TSH

非绝热动力学

机器学习势能面

Data associated with the paper entitled On application of Deep Learning to simplified quantum-classical dynamics in electronically excited states Three TD-DFTB datasets (sX_10_force.db) have b

NIAID Data Ecosystem20

Assessing Nonadiabatic Dynamics Methods in Long Timescales

非绝热动力学

激发态动力学

In this study, we employ the multiconfiguration time-dependent Hartree (MCTDH) and its multi-layer variants (ML-MCTDH), ab initio multiple spawning (AIMS), and fewest-switches surface hopping (FSSH) m

NIAID Data Ecosystem10

Dynamics: all states, 15 modes

分子动力学模拟

非绝热动力学

Input and output files of the dynamics using all states and 15 modes. PREP - general preparation filesPREP/LVC.template - LVC parameters usedPREP/ref_dyn.bash - script for generating diabati

DataCite Commons2020-08-27 更新60

Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States

激发态模拟

非绝热动力学

Linear vibronic coupling (LVC) models have proven to be effective in describing coupled excited-state potential energy surfaces of rigid molecules. However, obtaining the LVC parameters in molecules w

Figshare2025-03-04 更新10

The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamics

资源简介：

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