Direct Force Field

論文リスト

DFFに関連する学術論文です。

DFF関連論文

  • 1. Gong, Z. and Sun, H
    Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using all-atom TEAM force field
    Fluid Phase Equilibria, 2019, 497 ,64-70
    • 2. Gong, Z. and Sun, H
      Extension of TEAM Force-Field Database to Ionic Liquids
      J. Chem. Eng. Data, 2019, 64, 9, 3718–3730
      • 3. Huang, H; Wu, L; Xiong, H; Sun, H
        A Transferrable Coarse-Grained Force Field for Simulations of Polyethers and Polyether Blends
        Cite this: Macromolecules, 2019, 52, 1, 249–261
        • 4. Gong, Z; Wu, Y; Wu, L; Sun, H
          Predicting Thermodynamic Properties of Alkanes by High-throughput Force Field Simulation and Machine Learning
          J. Chem. Eng. Data, 2019, 64, 9, 3718–3730
          • 5. Gong, Z; Sun, H; Eichinger, B. E.
            Temperature Transferability of Force Field Parameters for Dispersion Interactions
            J. Chem. Theory Comput., 2018, 14, 7, 3595–3602
            • 6. Huang, H; Cao, F; Wu, L; Sun, H
              All-Atom and Coarse-Grained Force Fields for Polydimethylsiloxane
              Mol. Simul.,2017, 43, 1513–1522.
              • 7. Wu, L; Chen, L; Sun, H
                On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations
                Mol. Simul.,2017, 43, 510-518.
                • 8. Sun, H; Jin, Z; Yang, C; Akkermans, R. L. C; Robertson, S. H; Spenley, N. A; Miller, S; Todd, S. M
                  COMPASS II: Extended Coverage for Polymer and Drug-like Molecule Databases
                  J. Mol. Model., 2016, 22, 47.
                  • 9. Jin, Z; Yang, C; Cao, F; Li, F; Jing, Z; Chen, L; Shen, Z; Xin, L; Tong, S; Sun, H
                    Hierarchical atom type definitions and extensible all-atom force fields
                    J. Comput. Chem., 2016, 37, 653−664.
                    • 10. Sun, H
                      COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
                      J. Phys. Chem. B,1 998, 102 (38), 7338-7364.
                      • 11. Sun, H.
                        Automatic Parameterization of van der Waals Forces-With Application on Prediction of Fluid Densities
                        First Industrial Fluid Properties Simulation Challenge, 2002 Annual Meeting, AIChE.
                        • 12. Sato, F.; Hojo, S.; Sun, H.
                          On the Transferability of Force Field Parameters-With an ab Initio Force Field Developed For Sulfonamides
                          J. Phys. Chem. A , 2003, 107,248-257

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