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Keyword [force fields]
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1. Development Of Flexible Force Fields For MOFs And The Study Of Their Dynamic Properties Using Molecular Simulations
2. Study On Distribution Of Particles Base On Cyclonic Force Fields Of Flotation Column
3. Chemical Groups Affect The Theory Of The Hydrogen Storage Properties Of Metal-organic Framework Materials Research
4. Improving Molecular Force Fields For Room Temperature Ionic Liquids By United-Atom Selection Strategy
5. Theoretical Studies Of H2and CH4Dissociation On Metal Surfaces
6. A Dynamic Pressure-based Method To Predict Casting Shrinkage Cavities During Solidification Process Under Multi-force Fields And Its Application
7. Materials Genomics-guided Ab Initio Screening Of Mofs With Open Copper Sites For Acetylene Storage And Separation
8. The Binding Free Energy Calculation Using MM-PB/SA Method Combined With Different Force Fields For Coagulation Factor Xa-ligand Complexes
9. Predicting the thermodynamic properties of gold nanoparticles using different force fields
10. Towards the development of high accuracy force fields: Understanding molecular interactions
11. Molecular dynamics simulations using advanced sampling and polarizable force fields
12. Development and application of charge equilibration force fields for the study of aqueous solutions and interfaces
13. Investigation of hydrogen bond interactions through the use of force fields and ab initio molecular dynamics simulations
14. Phase equilibria of hydrocarbons, alcohols, water, and their mixtures
15. Developing a Simulation Framework for Modeling Biomolecules in Ionic Liquids
16. Development and Application of Physically-Motivated, First-Principles Force Fields for Complex Chemical Systems
17. Corrosion Protection And Simulation Of Functional Epoxy Coatings For 2024-T3 Aluminum Alloy
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