Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF) | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Chair(s)

Errington, J. R., University at Buffalo

Co-chair(s)

Santiso, E., NC State University

COMSEF Poster session

Presentations

6:00 PM
(253u) Mapped Averaging for Highly Efficient Evaluation of Fluid-Phase Properties By Molecular Simulation
6:00 PM
(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
6:00 PM
(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
6:00 PM
(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
6:00 PM
(253q) Sparse Sampling of Water Density Fluctuations
6:00 PM
(253bq) Markov State Models Provide Insights into Dynamic Modulation of Protein Function
6:00 PM
(253k) Role of Van Der Waals and Entropy on Gold Cluster (meta)Stability
6:00 PM
(253c) Radical Mechanism for Low Temperature C-O Bond Activation on Metal/Metal Oxide Catalysts
6:00 PM
(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
6:00 PM
(253p) Evaluation of Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous and Organic Solvents By Molecular Theory of Solvation
6:00 PM
(253bv) Reaction Rate Constant Evaluation through Structure-Property Relationships Involving Reactant Structures and Ionic Liquids
6:00 PM
(253aq) Structural Changes on Coordination Polymer Ligands (CPL-bpp) Induced By CO2: Theoretical Study Based on Density Functional Theory and Grand Canonical Monte Carlo Simulation
6:00 PM
(253ai) Effects of Surface Structure and Flourination on Electronic Structure of GaCl4 in  BETS2‐GaCl4 on Silver Surfaces
6:00 PM
(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
6:00 PM
(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
6:00 PM
(253f) Understanding the Shape-Control Mechanism in the Solution-Phase Growth of Ag Nanocrystals
6:00 PM
(253ak) Effects of Self-Energy of the Ions on the Double Layer Structure and Properties at the Dielectric Interface
6:00 PM
(253v) Practical Data Sharing for Molecular Simulation
6:00 PM
(253ag) Field-Sea: A Fast and Accurate Solvation Model
6:00 PM
(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps

Pages

Topics 

Computational Molecular Engineering
Thermodynamics
Transport Phenomena

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AIChE Explorer Members $225.00
Non-Members $225.00

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