Recent Advances in Molecular Simulation Methods II | AIChE

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Recent Advances in Molecular Simulation Methods II

Chair(s)

Zerze, G., Princeton University

Co-chair(s)

Howard, M., University of Texas At Austin

Recent Advances in Molecular Simulation Methods II

Presentations

3:30 PM
(544a) Enhanced Sampling Molecular Dynamics Simulations of Polymorphism in Molecular Crystals
3:42 PM
(544b) The Role of the Solvent in Crystal Nucleation from Solution: A Novel Approach
3:54 PM
(544c) On the Challenge of Sampling Multiple Nucleation Pathways: A Case Study of Heterogeneous Ice Nucleation on FCC (211) Surface
4:06 PM
Break
4:18 PM
(544e) Novel Patch Formation in Ligand-Grafted, Anisotropic, Nanoparticle Stencils
4:30 PM
(544f) A More Efficient Model for the Emergent Ionic Conduction in Aliovalently Doped Zirconia
4:42 PM
(544g) A Probabilistic Microkinetic Modeling Framework for Catalytic Surface Reactions
4:54 PM
(544h) Bridging the Gap between the Experimental and Computational Catalysis Communities: Recent Advances and Challenges
5:06 PM
(544i) Dynamic Molecular Modes to Interpret NMR Relaxation at High Frequencies: Theory and Applications
5:18 PM
(544j) Development of Heteroatomic Constant Potential Method for Mxene-Based Supercapacitors
5:30 PM
(544k) Estimating and Correcting DFT Error of Metal-Organic Frameworks through Molecular Derivatives
5:42 PM
(544l) Optimization of Vaspsol Solvation Free Energy Predictions

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