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- Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease
- Single-Chain Nanoparticles Break the Strength-Toughness-Processability Trilemma in Polymer Glasses
- Carbon-based 3D array-reinforced thermal interface materials with highly oriented structure and superior thermal cond...
- Diastereomeric Iridium Catalysts for Enantioselective C(sp3)–H Borylation: Roles of Two Chiralities at the Metal Cen...
- A Pulsed Tandem Electrocatalysis Strategy for CO2 Reduction
- Revealing the Ultrafast Energy Transfer Pathways in Energetic Materials: Time-Dependent and Quantum State-Resolved
- SOGCN: Prediction of key properties of MR-TADF materials using graph convolutional neural networks
- In-depth theoretical analysis for the influence of external electric field on charge transfer parameters.
- Machine Learning Approach Based on a Range-Corrected Deep Potential Model for Efficient Vibrational Frequency Computa...
- MLRNet: Combining physics-motivated potential models with neural networks for intermolecular potential energy surface...