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28 积分 2025-07-06 加入
Machine learning-assisted high-throughput virtual screening of novel energetic materials
1个月前
已完结
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT
3个月前
已完结
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model
3个月前
已完结
Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals
3个月前
已完结
Multiscale Simulations and Property Predictions for Organic Luminescent Aggregates
3个月前
已完结
A Molecular Descriptor for Characterizing the Strength of Through-Space Conjugation for Luminescent Property in Organic Materials
3个月前
已完结
Machine learning-assisted high-throughput virtual screening of novel energetic materials
3个月前
已完结
Multipurpose [1,2,4]triazolo[4,3-b][1,2,4,5] tetrazine-based energetic materials
4个月前
已完结
Synthesis and Properties of 3,6‐Dinitropyrazolo[4,3‐c]‐pyrazole (DNPP) Derivatives
4个月前
已完结
Theoretical studies on intramolecular methyl migration in N-oxide radical cations
4个月前
已完结
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