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3240 积分 2022-09-14 加入
Radial Coupling at Conical Intersection Governs Competing Fragmentation Pathways in Halomethane Cations
1天前
已关闭
Photochemical initial reaction mechanism of the ε-CL-20 explosive: a molecular-level study based on TDDFT
15天前
已关闭
Modulating intermolecular interactions and vibrational energy transfer in energetic systems with external electric fields
20天前
已完结
Nonadiabatic Molecular Dynamics on Real-Time Excited-State Surfaces via Machine Learning Hamiltonians
26天前
已完结
Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects
26天前
已完结
Machine learning accelerated photodynamics simulations
26天前
已完结
Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems
26天前
已完结
Trajectory-based nonadiabatic dynamics with time-dependent density functional theory
26天前
已关闭
UV-induced photodecomposition of 2, 2′, 4, 4′, 6, 6′-hexanitrostillbene (HNS)
26天前
已完结
ROLE OF EXCITED ELECTRONIC STATES IN THE DECOMPOSITION OF ENERGETIC MATERIALS
27天前
已完结
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