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38 积分 2024-02-06 加入
Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water
15天前
已完结
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
2个月前
已完结
Hamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab Geometries
3个月前
已完结
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
3个月前
已完结
NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
3个月前
已完结
Water Dimer under Electric Fields: An Ab Initio Investigation up to Quantum Accuracy
3个月前
已完结
Simulations of dielectric permittivity of water by machine learned potentials with long-range Coulombic interactions
4个月前
已完结
Atomic Resolution of Solid–Electrolyte Interphase Formation via Off-Lattice On-the-Fly Kinetic Monte Carlo
4个月前
已完结
Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
4个月前
已完结
Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane
4个月前
已完结
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